----------------------------------------------------------- | ===================== | | x T B | | ===================== | | S. Grimme | | Mulliken Center for Theoretical Chemistry | | University of Bonn | ----------------------------------------------------------- * xtb version 6.3.1 (2faf18d) compiled by 'ehlert@majestix' on 2020-06-10 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: * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 * 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, DOI: 10.1002/anie.202004239 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 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 with help from (in alphabetical order) C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher, M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, F. März, H. Neugebauer, J. Pisarek, P. Pracht, P. Shushkov, and S. Spicher. * started run on 2020/08/24 at 13:07:44.411 ------------------------------------------------- | Calculation Setup | ------------------------------------------------- program call : xtb 16736115.mol --chrg 0 -g h2o --ohess vtight hostname : compute-0-14.local coordinate file : 16736115.mol number of atoms : 137 number of electrons : 344 charge : 0 spin : 0.0 first test random number : 0.93277417788552 ID Z sym. atoms 1 7 N 1, 2, 13, 22 2 6 C 3-8, 10-12, 14-21, 23-30, 32, 35-37, 39, 41-65 3 12 Mg 9 4 8 O 31, 33, 34, 38, 40 5 1 H 66-137 ------------------------------------------------- | 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 ................................................... : SETUP : :.................................................: : # basis functions 338 : : # atomic orbitals 337 : : # shells 203 : : # electrons 344 : : 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 -188.2345918 -0.188235E+03 0.495E+00 0.93 0.0 T 2 -189.2727293 -0.103814E+01 0.358E+00 1.22 1.0 T 3 -189.8318316 -0.559102E+00 0.203E+00 1.48 1.0 T 4 -189.7278820 0.103950E+00 0.259E+00 1.50 1.0 T 5 -189.8151231 -0.872411E-01 0.967E-01 1.50 1.0 T 6 -189.8457646 -0.306415E-01 0.507E-01 1.47 1.0 T 7 -189.8494554 -0.369074E-02 0.429E-01 1.46 1.0 T 8 -189.8497664 -0.311019E-03 0.301E-01 1.47 1.0 T 9 -189.8501492 -0.382850E-03 0.133E-01 1.46 1.0 T 10 -189.8502305 -0.812576E-04 0.596E-02 1.46 1.0 T 11 -189.8502652 -0.347081E-04 0.302E-02 1.46 1.0 T 12 -189.8503020 -0.367780E-04 0.597E-03 1.46 1.4 T 13 -189.8503041 -0.206072E-05 0.216E-03 1.46 4.0 T 14 -189.8503039 0.142696E-06 0.177E-03 1.46 4.8 T 15 -189.8503042 -0.270993E-06 0.573E-04 1.46 14.9 T 16 -189.8503042 -0.876514E-08 0.368E-04 1.46 23.2 T *** convergence criteria satisfied after 16 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7546740 -20.5357 ... ... ... ... 166 2.0000 -0.3906501 -10.6301 167 2.0000 -0.3870805 -10.5330 168 2.0000 -0.3812696 -10.3749 169 2.0000 -0.3803657 -10.3503 170 2.0000 -0.3777096 -10.2780 171 2.0000 -0.3582365 -9.7481 172 2.0000 -0.3521704 -9.5830 (HOMO) 173 -0.2985892 -8.1250 (LUMO) 174 -0.2885748 -7.8525 175 -0.2835920 -7.7169 176 -0.2768709 -7.5340 177 -0.2644376 -7.1957 ... ... ... 337 1.8453792 50.2153 ------------------------------------------------------------- HL-Gap 0.0535812 Eh 1.4580 eV Fermi-level -0.3253798 Eh -8.8540 eV SCC (total) 0 d, 0 h, 0 min, 1.811 sec SCC setup ... 0 min, 0.016 sec ( 0.868%) Dispersion ... 0 min, 0.014 sec ( 0.799%) classical contributions ... 0 min, 0.002 sec ( 0.106%) integral evaluation ... 0 min, 0.483 sec ( 26.697%) iterations ... 0 min, 0.730 sec ( 40.313%) molecular gradient ... 0 min, 0.562 sec ( 31.040%) printout ... 0 min, 0.003 sec ( 0.172%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -187.056348743654 Eh :: :: total w/o Gsasa/hb -187.040475649805 Eh :: :: gradient norm 0.409655045708 Eh/a0 :: :: HOMO-LUMO gap 1.458019041201 eV :: ::.................................................:: :: SCC energy -189.861852544374 Eh :: :: -> isotropic ES 0.247541909284 Eh :: :: -> anisotropic ES 0.033628403808 Eh :: :: -> anisotropic XC 0.080333730660 Eh :: :: -> dispersion -0.164385946273 Eh :: :: -> Gsolv -0.037542409761 Eh :: :: -> Gborn -0.021669315912 Eh :: :: -> Gsasa -0.013405797369 Eh :: :: -> Ghb -0.004324739606 Eh :: :: -> Gshift 0.001857443127 Eh :: :: repulsion energy 2.800916576631 Eh :: :: add. restraining 0.000000000000 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ----------------------------------------------------------- | ===================== | | A N C O P T | | ===================== | | Approximate Normal Coordinate | | Rational Function Optimizer | ----------------------------------------------------------- ................................................... : SETUP : :.................................................: : optimization level verytight : : max. optcycles 2740 : : ANC micro-cycles 20 : : degrees of freedom 405 : :.................................................: : RF solver davidson : : write xtbopt.log true : : linear? false : : energy convergence 0.1000000E-06 Eh : : grad. convergence 0.2000000E-03 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 1.000103149281097E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010006 0.010023 0.010077 0.010100 0.010155 0.010273 0.010319 0.010358 0.010475 0.010576 0.010622 Highest eigenvalues 2.187881 2.200265 2.211279 2.292268 2.301353 2.916107 ........................................................................ .............................. CYCLE 1 .............................. ........................................................................ 1 -189.8503042 -0.189850E+03 0.146E-04 1.46 0.0 T 2 -189.8503042 -0.187157E-09 0.149E-04 1.46 57.2 T 3 -189.8503042 -0.243460E-09 0.107E-04 1.46 79.7 T SCC iter. ... 0 min, 0.150 sec gradient ... 0 min, 0.554 sec * total energy : -187.0563487 Eh change -0.4812904E-08 Eh gradient norm : 0.4096536 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.4490326 α lambda -0.1258679E+00 maximum displ.: 0.1157215 α in ANC's #263, #91, #172, ... ........................................................................ .............................. CYCLE 2 .............................. ........................................................................ 1 -189.9299121 -0.189930E+03 0.307E-01 1.39 0.0 T 2 -189.9309898 -0.107769E-02 0.189E-01 1.41 1.0 T 3 -189.9305499 0.439914E-03 0.117E-01 1.41 1.0 T 4 -189.9312338 -0.683901E-03 0.347E-02 1.40 1.0 T 5 -189.9313833 -0.149506E-03 0.105E-02 1.41 1.0 T 6 -189.9313961 -0.127621E-04 0.667E-03 1.41 1.3 T 7 -189.9313972 -0.111229E-05 0.234E-03 1.41 3.7 T 8 -189.9313973 -0.786068E-07 0.119E-03 1.41 7.2 T 9 -189.9313974 -0.139632E-06 0.609E-04 1.41 14.0 T 10 -189.9313974 -0.122653E-07 0.349E-04 1.41 24.5 T SCC iter. ... 0 min, 0.423 sec gradient ... 0 min, 0.553 sec * total energy : -187.1497162 Eh change -0.9336748E-01 Eh gradient norm : 0.1941175 Eh/α predicted -0.7562398E-01 ( -19.00%) displ. norm : 0.5169170 α lambda -0.6153961E-01 maximum displ.: 0.1594704 α in ANC's #91, #86, #93, ... ........................................................................ .............................. CYCLE 3 .............................. ........................................................................ 1 -189.9686436 -0.189969E+03 0.295E-01 1.36 0.0 T 2 -189.9693880 -0.744383E-03 0.181E-01 1.37 1.0 T 3 -189.9687373 0.650702E-03 0.121E-01 1.38 1.0 T 4 -189.9696193 -0.881983E-03 0.349E-02 1.37 1.0 T 5 -189.9697967 -0.177491E-03 0.949E-03 1.37 1.0 T 6 -189.9698082 -0.114353E-04 0.556E-03 1.37 1.5 T 7 -189.9698087 -0.522721E-06 0.207E-03 1.37 4.1 T 8 -189.9698088 -0.138484E-06 0.935E-04 1.37 9.1 T 9 -189.9698089 -0.442015E-07 0.590E-04 1.37 14.5 T SCC iter. ... 0 min, 0.373 sec gradient ... 0 min, 0.554 sec * total energy : -187.1935921 Eh change -0.4387588E-01 Eh gradient norm : 0.0659923 Eh/α predicted -0.3899518E-01 ( -11.12%) displ. norm : 0.6299557 α lambda -0.2864852E-01 maximum displ.: 0.2383948 α in ANC's #91, #86, #79, ... ........................................................................ .............................. CYCLE 4 .............................. ........................................................................ 1 -189.9630122 -0.189963E+03 0.279E-01 1.37 0.0 T 2 -189.9631592 -0.146973E-03 0.152E-01 1.36 1.0 T 3 -189.9625020 0.657198E-03 0.101E-01 1.37 1.0 T 4 -189.9632906 -0.788562E-03 0.137E-02 1.36 1.0 T 5 -189.9633145 -0.238835E-04 0.517E-03 1.37 1.7 T 6 -189.9633160 -0.154829E-05 0.391E-03 1.37 2.2 T 7 -189.9633163 -0.311391E-06 0.147E-03 1.37 5.8 T 8 -189.9633163 -0.795217E-08 0.797E-04 1.37 10.7 T 9 -189.9633164 -0.522335E-07 0.365E-04 1.37 23.4 T SCC iter. ... 0 min, 0.374 sec gradient ... 0 min, 0.551 sec * total energy : -187.2164521 Eh change -0.2286003E-01 Eh gradient norm : 0.0415800 Eh/α predicted -0.2000876E-01 ( -12.47%) displ. norm : 0.7117946 α lambda -0.1991242E-01 maximum displ.: 0.2526503 α in ANC's #86, #91, #33, ... ........................................................................ .............................. CYCLE 5 .............................. ........................................................................ 1 -189.9498261 -0.189950E+03 0.280E-01 1.37 0.0 T 2 -189.9499273 -0.101139E-03 0.154E-01 1.37 1.0 T 3 -189.9496229 0.304391E-03 0.846E-02 1.37 1.0 T 4 -189.9499858 -0.362908E-03 0.116E-02 1.37 1.0 T 5 -189.9499982 -0.124228E-04 0.548E-03 1.37 1.6 T 6 -189.9499998 -0.164042E-05 0.333E-03 1.37 2.6 T 7 -189.9500002 -0.331800E-06 0.152E-03 1.37 5.6 T 8 -189.9500003 -0.954257E-07 0.592E-04 1.37 14.4 T 9 -189.9500003 -0.125775E-07 0.348E-04 1.37 24.5 T SCC iter. ... 0 min, 0.378 sec gradient ... 0 min, 0.553 sec * total energy : -187.2326858 Eh change -0.1623367E-01 Eh gradient norm : 0.0332177 Eh/α predicted -0.1500054E-01 ( -7.60%) displ. norm : 0.7377252 α lambda -0.1371570E-01 maximum displ.: 0.3043127 α in ANC's #33, #86, #91, ... ........................................................................ .............................. CYCLE 6 .............................. ........................................................................ 1 -189.9411720 -0.189941E+03 0.254E-01 1.38 0.0 T 2 -189.9412860 -0.113967E-03 0.146E-01 1.37 1.0 T 3 -189.9411494 0.136572E-03 0.624E-02 1.37 1.0 T 4 -189.9413108 -0.161383E-03 0.115E-02 1.37 1.0 T 5 -189.9413190 -0.820781E-05 0.440E-03 1.37 1.9 T 6 -189.9413193 -0.280771E-06 0.283E-03 1.37 3.0 T 7 -189.9413194 -0.147460E-06 0.129E-03 1.37 6.6 T 8 -189.9413195 -0.116112E-06 0.503E-04 1.37 17.0 T 9 -189.9413196 -0.101115E-07 0.309E-04 1.37 27.7 T SCC iter. ... 0 min, 0.386 sec gradient ... 0 min, 0.555 sec * total energy : -187.2440145 Eh change -0.1132868E-01 Eh gradient norm : 0.0269700 Eh/α predicted -0.1059018E-01 ( -6.52%) displ. norm : 0.7547308 α lambda -0.9970489E-02 maximum displ.: 0.3909350 α in ANC's #33, #86, #63, ... ........................................................................ .............................. CYCLE 7 .............................. ........................................................................ 1 -189.9396807 -0.189940E+03 0.222E-01 1.37 0.0 T 2 -189.9397925 -0.111750E-03 0.131E-01 1.37 1.0 T 3 -189.9397028 0.896497E-04 0.445E-02 1.37 1.0 T 4 -189.9397998 -0.969531E-04 0.128E-02 1.37 1.0 T 5 -189.9398113 -0.115399E-04 0.484E-03 1.37 1.8 T 6 -189.9398118 -0.494273E-06 0.330E-03 1.37 2.6 T 7 -189.9398122 -0.443568E-06 0.141E-03 1.37 6.1 T 8 -189.9398124 -0.119010E-06 0.456E-04 1.37 18.7 T 9 -189.9398124 -0.750288E-08 0.286E-04 1.37 29.8 T SCC iter. ... 0 min, 0.379 sec gradient ... 0 min, 0.552 sec * total energy : -187.2524125 Eh change -0.8397976E-02 Eh gradient norm : 0.0251352 Eh/α predicted -0.7824941E-02 ( -6.82%) displ. norm : 0.7573786 α lambda -0.7936579E-02 maximum displ.: 0.4383812 α in ANC's #33, #32, #63, ... ........................................................................ .............................. CYCLE 8 .............................. ........................................................................ 1 -189.9430169 -0.189943E+03 0.197E-01 1.37 0.0 T 2 -189.9431520 -0.135029E-03 0.118E-01 1.37 1.0 T 3 -189.9430612 0.908112E-04 0.374E-02 1.37 1.0 T 4 -189.9431453 -0.841568E-04 0.154E-02 1.37 1.0 T 5 -189.9431689 -0.235743E-04 0.519E-03 1.37 1.6 T 6 -189.9431696 -0.739499E-06 0.340E-03 1.37 2.5 T 7 -189.9431699 -0.313419E-06 0.146E-03 1.37 5.9 T 8 -189.9431701 -0.131756E-06 0.459E-04 1.37 18.6 T 9 -189.9431701 -0.108268E-07 0.275E-04 1.37 31.1 T SCC iter. ... 0 min, 0.387 sec gradient ... 0 min, 0.553 sec * total energy : -187.2591489 Eh change -0.6736389E-02 Eh gradient norm : 0.0273208 Eh/α predicted -0.6244627E-02 ( -7.30%) displ. norm : 0.7348365 α lambda -0.6738415E-02 maximum displ.: 0.4460559 α in ANC's #33, #32, #63, ... ........................................................................ .............................. CYCLE 9 .............................. ........................................................................ 1 -189.9535262 -0.189954E+03 0.170E-01 1.37 0.0 T 2 -189.9536060 -0.798506E-04 0.102E-01 1.37 1.0 T 3 -189.9534933 0.112723E-03 0.348E-02 1.37 1.0 T 4 -189.9536067 -0.113374E-03 0.133E-02 1.37 1.0 T 5 -189.9536235 -0.168614E-04 0.505E-03 1.37 1.7 T 6 -189.9536240 -0.489973E-06 0.320E-03 1.37 2.7 T 7 -189.9536243 -0.246011E-06 0.128E-03 1.37 6.7 T 8 -189.9536244 -0.146490E-06 0.458E-04 1.37 18.7 T 9 -189.9536244 -0.136682E-07 0.245E-04 1.37 34.8 T SCC iter. ... 0 min, 0.387 sec gradient ... 0 min, 0.551 sec * total energy : -187.2647705 Eh change -0.5621643E-02 Eh gradient norm : 0.0248769 Eh/α predicted -0.5188791E-02 ( -7.70%) displ. norm : 0.6995123 α lambda -0.5753706E-02 maximum displ.: 0.4072486 α in ANC's #33, #32, #20, ... ........................................................................ .............................. CYCLE 10 .............................. ........................................................................ 1 -189.9608321 -0.189961E+03 0.165E-01 1.37 0.0 T 2 -189.9610199 -0.187775E-03 0.964E-02 1.37 1.0 T 3 -189.9609410 0.788195E-04 0.352E-02 1.37 1.0 T 4 -189.9610035 -0.625166E-04 0.170E-02 1.37 1.0 T 5 -189.9610385 -0.349401E-04 0.448E-03 1.37 1.9 T 6 -189.9610391 -0.643962E-06 0.311E-03 1.37 2.7 T 7 -189.9610393 -0.143057E-06 0.138E-03 1.37 6.2 T 8 -189.9610394 -0.151750E-06 0.520E-04 1.37 16.4 T 9 -189.9610394 -0.156696E-07 0.280E-04 1.37 30.5 T SCC iter. ... 0 min, 0.371 sec gradient ... 0 min, 0.552 sec * total energy : -187.2692720 Eh change -0.4501454E-02 Eh gradient norm : 0.0340399 Eh/α predicted -0.4284556E-02 ( -4.82%) displ. norm : 0.6575959 α lambda -0.5587958E-02 maximum displ.: 0.3719261 α in ANC's #33, #32, #20, ... ........................................................................ .............................. CYCLE 11 .............................. ........................................................................ 1 -189.9785847 -0.189979E+03 0.139E-01 1.37 0.0 T 2 -189.9786376 -0.529485E-04 0.839E-02 1.37 1.0 T 3 -189.9785532 0.844459E-04 0.310E-02 1.37 1.0 T 4 -189.9786492 -0.959668E-04 0.830E-03 1.37 1.0 T 5 -189.9786541 -0.497039E-05 0.417E-03 1.37 2.0 T 6 -189.9786548 -0.667229E-06 0.231E-03 1.37 3.7 T 7 -189.9786549 -0.118349E-06 0.109E-03 1.37 7.9 T 8 -189.9786550 -0.963664E-07 0.430E-04 1.37 19.9 T 9 -189.9786550 -0.595293E-08 0.243E-04 1.37 35.1 T SCC iter. ... 0 min, 0.375 sec gradient ... 0 min, 0.551 sec * total energy : -187.2729065 Eh change -0.3634556E-02 Eh gradient norm : 0.0370049 Eh/α predicted -0.4002192E-02 ( 10.12%) displ. norm : 0.5754858 α lambda -0.4278866E-02 maximum displ.: 0.2508132 α in ANC's #33, #20, #32, ... ........................................................................ .............................. CYCLE 12 .............................. ........................................................................ 1 -189.9783098 -0.189978E+03 0.133E-01 1.37 0.0 T 2 -189.9784651 -0.155271E-03 0.771E-02 1.37 1.0 T 3 -189.9784515 0.135552E-04 0.229E-02 1.37 1.0 T 4 -189.9784592 -0.761935E-05 0.113E-02 1.37 1.0 T 5 -189.9784737 -0.145623E-04 0.292E-03 1.37 2.9 T 6 -189.9784742 -0.443448E-06 0.164E-03 1.37 5.2 T 7 -189.9784742 -0.624007E-08 0.847E-04 1.37 10.1 T 8 -189.9784742 -0.486743E-07 0.358E-04 1.37 23.8 T SCC iter. ... 0 min, 0.332 sec gradient ... 0 min, 0.553 sec * total energy : -187.2760424 Eh change -0.3135894E-02 Eh gradient norm : 0.0306763 Eh/α predicted -0.2848166E-02 ( -9.18%) displ. norm : 0.5493074 α lambda -0.3521862E-02 maximum displ.: 0.2247650 α in ANC's #33, #20, #32, ... ........................................................................ .............................. CYCLE 13 .............................. ........................................................................ 1 -189.9763621 -0.189976E+03 0.118E-01 1.37 0.0 T 2 -189.9764208 -0.586665E-04 0.705E-02 1.36 1.0 T 3 -189.9763764 0.443947E-04 0.235E-02 1.37 1.0 T 4 -189.9764227 -0.462858E-04 0.863E-03 1.36 1.0 T 5 -189.9764311 -0.845652E-05 0.311E-03 1.36 2.7 T 6 -189.9764317 -0.618336E-06 0.160E-03 1.36 5.3 T 7 -189.9764318 -0.372073E-07 0.915E-04 1.36 9.3 T 8 -189.9764318 -0.466355E-07 0.377E-04 1.36 22.6 T SCC iter. ... 0 min, 0.331 sec gradient ... 0 min, 0.552 sec * total energy : -187.2784364 Eh change -0.2393996E-02 Eh gradient norm : 0.0268424 Eh/α predicted -0.2292291E-02 ( -4.25%) displ. norm : 0.6015013 α lambda -0.4067117E-02 maximum displ.: 0.1804312 α in ANC's #20, #25, #72, ... ........................................................................ .............................. CYCLE 14 .............................. ........................................................................ 1 -189.9796255 -0.189980E+03 0.141E-01 1.36 0.0 T 2 -189.9798388 -0.213316E-03 0.835E-02 1.36 1.0 T 3 -189.9797727 0.661670E-04 0.364E-02 1.37 1.0 T 4 -189.9798255 -0.528697E-04 0.171E-02 1.36 1.0 T 5 -189.9798613 -0.357458E-04 0.464E-03 1.36 1.8 T 6 -189.9798625 -0.119710E-05 0.293E-03 1.36 2.9 T 7 -189.9798626 -0.158290E-06 0.150E-03 1.36 5.7 T 8 -189.9798628 -0.117631E-06 0.516E-04 1.36 16.6 T 9 -189.9798628 -0.187791E-07 0.266E-04 1.36 32.2 T SCC iter. ... 0 min, 0.384 sec gradient ... 0 min, 0.554 sec * total energy : -187.2803214 Eh change -0.1884973E-02 Eh gradient norm : 0.0469135 Eh/α predicted -0.2769319E-02 ( 46.92%) displ. norm : 0.3644651 α lambda -0.2738232E-02 maximum displ.: 0.1199517 α in ANC's #20, #12, #25, ... ........................................................................ .............................. CYCLE 15 .............................. ........................................................................ 1 -189.9816966 -0.189982E+03 0.707E-02 1.36 0.0 T 2 -189.9818377 -0.141080E-03 0.406E-02 1.36 1.0 T 3 -189.9818347 0.296596E-05 0.203E-02 1.36 1.0 T 4 -189.9818287 0.598445E-05 0.113E-02 1.36 1.0 T 5 -189.9818456 -0.168699E-04 0.258E-03 1.36 3.3 T 6 -189.9818463 -0.670678E-06 0.119E-03 1.36 7.2 T 7 -189.9818463 -0.424797E-07 0.648E-04 1.36 13.2 T 8 -189.9818463 -0.155009E-07 0.290E-04 1.36 29.5 T SCC iter. ... 0 min, 0.336 sec gradient ... 0 min, 0.554 sec * total energy : -187.2816799 Eh change -0.1358568E-02 Eh gradient norm : 0.0265444 Eh/α predicted -0.1550988E-02 ( 14.16%) displ. norm : 0.5533233 α lambda -0.3848337E-02 maximum displ.: 0.2183367 α in ANC's #33, #20, #12, ... ........................................................................ .............................. CYCLE 16 .............................. ........................................................................ 1 -189.9606516 -0.189961E+03 0.133E-01 1.37 0.0 T 2 -189.9606930 -0.413327E-04 0.798E-02 1.37 1.0 T 3 -189.9606714 0.215521E-04 0.209E-02 1.37 1.0 T 4 -189.9607063 -0.348792E-04 0.590E-03 1.37 1.4 T 5 -189.9607072 -0.967233E-06 0.405E-03 1.37 2.1 T 6 -189.9607080 -0.773285E-06 0.216E-03 1.37 4.0 T 7 -189.9607082 -0.135518E-06 0.137E-03 1.37 6.3 T 8 -189.9607082 -0.895653E-07 0.538E-04 1.37 15.9 T 9 -189.9607083 -0.660458E-08 0.234E-04 1.37 36.6 T SCC iter. ... 0 min, 0.375 sec gradient ... 0 min, 0.553 sec * total energy : -187.2810378 Eh change 0.6421086E-03 Eh gradient norm : 0.0421514 Eh/α predicted -0.2513288E-02 (-491.41%) displ. norm : 0.2256717 α lambda -0.4719917E-02 maximum displ.: 0.1314212 α in ANC's #33, #32, #12, ... ........................................................................ .............................. CYCLE 17 .............................. ........................................................................ 1 -189.9794230 -0.189979E+03 0.634E-02 1.37 0.0 T 2 -189.9794900 -0.670028E-04 0.374E-02 1.37 1.0 T 3 -189.9794901 -0.118496E-06 0.161E-02 1.37 1.0 T 4 -189.9794927 -0.257537E-05 0.613E-03 1.37 1.4 T 5 -189.9794960 -0.331808E-05 0.264E-03 1.37 3.2 T 6 -189.9794965 -0.503666E-06 0.145E-03 1.37 5.9 T 7 -189.9794965 -0.110782E-07 0.784E-04 1.37 10.9 T 8 -189.9794966 -0.482513E-07 0.266E-04 1.37 32.2 T SCC iter. ... 0 min, 0.339 sec gradient ... 0 min, 0.553 sec * total energy : -187.2839528 Eh change -0.2914999E-02 Eh gradient norm : 0.0169572 Eh/α predicted -0.2480148E-02 ( -14.92%) displ. norm : 0.4234147 α lambda -0.1633152E-02 maximum displ.: 0.1564878 α in ANC's #12, #20, #25, ... ........................................................................ .............................. CYCLE 18 .............................. ........................................................................ 1 -189.9818820 -0.189982E+03 0.635E-02 1.36 0.0 T 2 -189.9818909 -0.890194E-05 0.375E-02 1.36 1.0 T 3 -189.9818842 0.673296E-05 0.802E-03 1.36 1.1 T 4 -189.9818910 -0.686613E-05 0.368E-03 1.36 2.3 T 5 -189.9818928 -0.177060E-05 0.133E-03 1.36 6.4 T 6 -189.9818928 -0.383560E-07 0.835E-04 1.36 10.2 T 7 -189.9818928 -0.194018E-07 0.369E-04 1.36 23.1 T SCC iter. ... 0 min, 0.293 sec gradient ... 0 min, 0.553 sec * total energy : -187.2851681 Eh change -0.1215260E-02 Eh gradient norm : 0.0196602 Eh/α predicted -0.9629743E-03 ( -20.76%) displ. norm : 0.6094319 α lambda -0.2253373E-02 maximum displ.: 0.2397367 α in ANC's #12, #24, #20, ... ........................................................................ .............................. CYCLE 19 .............................. ........................................................................ 1 -189.9978095 -0.189998E+03 0.942E-02 1.36 0.0 T 2 -189.9978354 -0.259344E-04 0.556E-02 1.36 1.0 T 3 -189.9978029 0.324921E-04 0.177E-02 1.36 1.0 T 4 -189.9978367 -0.337641E-04 0.645E-03 1.36 1.3 T 5 -189.9978420 -0.531391E-05 0.228E-03 1.36 3.8 T 6 -189.9978422 -0.165339E-06 0.127E-03 1.36 6.8 T 7 -189.9978422 -0.313747E-08 0.724E-04 1.36 11.8 T 8 -189.9978422 -0.382613E-07 0.233E-04 1.36 36.7 T SCC iter. ... 0 min, 0.338 sec gradient ... 0 min, 0.553 sec * total energy : -187.2867579 Eh change -0.1589755E-02 Eh gradient norm : 0.0177594 Eh/α predicted -0.1545150E-02 ( -2.81%) displ. norm : 0.6802837 α lambda -0.2104169E-02 maximum displ.: 0.2585030 α in ANC's #12, #20, #24, ... ........................................................................ .............................. CYCLE 20 .............................. ........................................................................ 1 -189.9911502 -0.189991E+03 0.106E-01 1.36 0.0 T 2 -189.9911695 -0.193047E-04 0.626E-02 1.36 1.0 T 3 -189.9911289 0.405928E-04 0.183E-02 1.36 1.0 T 4 -189.9911724 -0.435345E-04 0.571E-03 1.36 1.5 T 5 -189.9911760 -0.350967E-05 0.239E-03 1.36 3.6 T 6 -189.9911761 -0.105194E-06 0.142E-03 1.36 6.0 T 7 -189.9911761 -0.242268E-07 0.635E-04 1.36 13.4 T 8 -189.9911761 -0.249103E-07 0.227E-04 1.36 37.6 T SCC iter. ... 0 min, 0.336 sec gradient ... 0 min, 0.640 sec * total energy : -187.2883503 Eh change -0.1592429E-02 Eh gradient norm : 0.0195662 Eh/α predicted -0.1538984E-02 ( -3.36%) displ. norm : 0.6137029 α lambda -0.1693308E-02 maximum displ.: 0.2356428 α in ANC's #12, #40, #24, ... * RMSD in coord.: 0.6954769 α energy gain -0.2320015E+00 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.000236506131971E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010006 0.010028 0.010076 0.010107 0.010150 0.010246 0.010320 0.010362 0.010526 0.010583 0.010627 Highest eigenvalues 2.139328 2.147717 2.162268 2.239761 2.254732 2.350678 ........................................................................ .............................. CYCLE 21 .............................. ........................................................................ 1 -189.9879769 -0.189988E+03 0.954E-02 1.36 0.0 T 2 -189.9879865 -0.955944E-05 0.565E-02 1.36 1.0 T 3 -189.9879585 0.279885E-04 0.150E-02 1.36 1.0 T 4 -189.9879892 -0.307752E-04 0.446E-03 1.36 1.9 T 5 -189.9879908 -0.161096E-05 0.219E-03 1.36 3.9 T 6 -189.9879909 -0.448888E-07 0.126E-03 1.36 6.8 T 7 -189.9879909 -0.450912E-07 0.493E-04 1.36 17.3 T 8 -189.9879910 -0.148121E-07 0.230E-04 1.36 37.1 T SCC iter. ... 0 min, 0.397 sec gradient ... 0 min, 0.578 sec * total energy : -187.2895347 Eh change -0.1184439E-02 Eh gradient norm : 0.0178358 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.1851047 α lambda -0.1056016E-02 maximum displ.: 0.0550325 α in ANC's #26, #42, #22, ... ........................................................................ .............................. CYCLE 22 .............................. ........................................................................ 1 -189.9949169 -0.189995E+03 0.519E-02 1.36 0.0 T 2 -189.9949231 -0.617109E-05 0.313E-02 1.36 1.0 T 3 -189.9949130 0.100844E-04 0.987E-03 1.36 1.0 T 4 -189.9949240 -0.110040E-04 0.292E-03 1.36 2.9 T 5 -189.9949250 -0.101607E-05 0.122E-03 1.36 7.0 T 6 -189.9949251 -0.465351E-07 0.643E-04 1.36 13.3 T 7 -189.9949251 -0.108508E-07 0.334E-04 1.36 25.6 T SCC iter. ... 0 min, 0.316 sec gradient ... 0 min, 0.617 sec * total energy : -187.2903488 Eh change -0.8141130E-03 Eh gradient norm : 0.0075067 Eh/α predicted -0.5463405E-03 ( -32.89%) displ. norm : 0.4164815 α lambda -0.1389665E-02 maximum displ.: 0.1391979 α in ANC's #26, #42, #22, ... ........................................................................ .............................. CYCLE 23 .............................. ........................................................................ 1 -190.0001760 -0.190000E+03 0.101E-01 1.36 0.0 T 2 -190.0001900 -0.139906E-04 0.604E-02 1.36 1.0 T 3 -190.0001650 0.249324E-04 0.149E-02 1.36 1.0 T 4 -190.0001914 -0.263523E-04 0.501E-03 1.36 1.7 T 5 -190.0001942 -0.280917E-05 0.224E-03 1.36 3.8 T 6 -190.0001944 -0.164143E-06 0.115E-03 1.36 7.4 T 7 -190.0001944 -0.303316E-07 0.537E-04 1.36 15.9 T 8 -190.0001944 -0.303390E-07 0.121E-04 1.36 70.4 T SCC iter. ... 0 min, 0.404 sec gradient ... 0 min, 0.623 sec * total energy : -187.2913951 Eh change -0.1046256E-02 Eh gradient norm : 0.0086069 Eh/α predicted -0.8154767E-03 ( -22.06%) displ. norm : 0.5796356 α lambda -0.1343835E-02 maximum displ.: 0.2057741 α in ANC's #26, #22, #42, ... ........................................................................ .............................. CYCLE 24 .............................. ........................................................................ 1 -189.9963717 -0.189996E+03 0.126E-01 1.36 0.0 T 2 -189.9963915 -0.197826E-04 0.746E-02 1.36 1.0 T 3 -189.9963805 0.109328E-04 0.115E-02 1.36 1.0 T 4 -189.9963918 -0.112239E-04 0.555E-03 1.36 1.5 T 5 -189.9963949 -0.318484E-05 0.235E-03 1.36 3.6 T 6 -189.9963950 -0.101326E-06 0.129E-03 1.36 6.6 T 7 -189.9963951 -0.527636E-07 0.477E-04 1.36 17.9 T 8 -189.9963951 -0.259732E-07 0.151E-04 1.36 56.8 T SCC iter. ... 0 min, 0.409 sec gradient ... 0 min, 0.639 sec * total energy : -187.2924519 Eh change -0.1056773E-02 Eh gradient norm : 0.0150590 Eh/α predicted -0.8976676E-03 ( -15.06%) displ. norm : 0.6364070 α lambda -0.1354609E-02 maximum displ.: 0.2303507 α in ANC's #26, #22, #11, ... ........................................................................ .............................. CYCLE 25 .............................. ........................................................................ 1 -189.9903647 -0.189990E+03 0.123E-01 1.36 0.0 T 2 -189.9903726 -0.793379E-05 0.730E-02 1.36 1.0 T 3 -189.9903660 0.660019E-05 0.891E-03 1.36 1.0 T 4 -189.9903747 -0.869968E-05 0.375E-03 1.36 2.3 T 5 -189.9903756 -0.834346E-06 0.212E-03 1.36 4.0 T 6 -189.9903757 -0.124374E-06 0.788E-04 1.36 10.8 T 7 -189.9903757 -0.400881E-07 0.295E-04 1.36 29.0 T SCC iter. ... 0 min, 0.336 sec gradient ... 0 min, 0.618 sec * total energy : -187.2934960 Eh change -0.1044090E-02 Eh gradient norm : 0.0182481 Eh/α predicted -0.9516929E-03 ( -8.85%) displ. norm : 0.5185656 α lambda -0.1297580E-02 maximum displ.: 0.1733299 α in ANC's #26, #22, #48, ... ........................................................................ .............................. CYCLE 26 .............................. ........................................................................ 1 -189.9901344 -0.189990E+03 0.887E-02 1.36 0.0 T 2 -189.9901424 -0.791746E-05 0.525E-02 1.36 1.0 T 3 -189.9901255 0.168444E-04 0.109E-02 1.36 1.0 T 4 -189.9901433 -0.177543E-04 0.368E-03 1.36 2.3 T 5 -189.9901451 -0.180566E-05 0.139E-03 1.36 6.1 T 6 -189.9901451 -0.289841E-07 0.834E-04 1.36 10.2 T 7 -189.9901451 -0.278129E-07 0.404E-04 1.36 21.1 T SCC iter. ... 0 min, 0.337 sec gradient ... 0 min, 0.620 sec * total energy : -187.2944861 Eh change -0.9901047E-03 Eh gradient norm : 0.0142357 Eh/α predicted -0.8232610E-03 ( -16.85%) displ. norm : 0.5370763 α lambda -0.1183430E-02 maximum displ.: 0.1799772 α in ANC's #26, #22, #9, ... ........................................................................ .............................. CYCLE 27 .............................. ........................................................................ 1 -189.9920069 -0.189992E+03 0.914E-02 1.36 0.0 T 2 -189.9920126 -0.567838E-05 0.539E-02 1.36 1.0 T 3 -189.9919976 0.149396E-04 0.107E-02 1.36 1.0 T 4 -189.9920139 -0.162623E-04 0.321E-03 1.36 2.7 T 5 -189.9920150 -0.111913E-05 0.143E-03 1.36 6.0 T 6 -189.9920150 -0.115514E-07 0.796E-04 1.36 10.7 T 7 -189.9920150 -0.271470E-07 0.390E-04 1.36 21.9 T SCC iter. ... 0 min, 0.348 sec gradient ... 0 min, 0.648 sec * total energy : -187.2954230 Eh change -0.9369650E-03 Eh gradient norm : 0.0142493 Eh/α predicted -0.7624021E-03 ( -18.63%) displ. norm : 0.5189850 α lambda -0.1260574E-02 maximum displ.: 0.1754056 α in ANC's #22, #9, #26, ... ........................................................................ .............................. CYCLE 28 .............................. ........................................................................ 1 -190.0012761 -0.190001E+03 0.891E-02 1.35 0.0 T 2 -190.0012908 -0.147626E-04 0.530E-02 1.35 1.0 T 3 -190.0012790 0.117925E-04 0.122E-02 1.35 1.0 T 4 -190.0012924 -0.133401E-04 0.430E-03 1.36 2.0 T 5 -190.0012939 -0.152106E-05 0.218E-03 1.35 3.9 T 6 -190.0012940 -0.914974E-07 0.104E-03 1.35 8.2 T 7 -190.0012940 -0.329020E-07 0.458E-04 1.35 18.7 T 8 -190.0012940 -0.135295E-07 0.225E-04 1.35 38.0 T SCC iter. ... 0 min, 0.405 sec gradient ... 0 min, 0.661 sec * total energy : -187.2962504 Eh change -0.8273386E-03 Eh gradient norm : 0.0143581 Eh/α predicted -0.8000553E-03 ( -3.30%) displ. norm : 0.7059239 α lambda -0.1338861E-02 maximum displ.: 0.2597727 α in ANC's #26, #22, #9, ... ........................................................................ .............................. CYCLE 29 .............................. ........................................................................ 1 -189.9920814 -0.189992E+03 0.132E-01 1.35 0.0 T 2 -189.9921200 -0.385872E-04 0.775E-02 1.35 1.0 T 3 -189.9921066 0.134444E-04 0.141E-02 1.35 1.0 T 4 -189.9921228 -0.162198E-04 0.497E-03 1.35 1.7 T 5 -189.9921251 -0.226321E-05 0.224E-03 1.35 3.8 T 6 -189.9921253 -0.293874E-06 0.118E-03 1.35 7.2 T 7 -189.9921253 0.106096E-07 0.596E-04 1.35 14.3 T 8 -189.9921254 -0.370020E-07 0.271E-04 1.35 31.5 T SCC iter. ... 0 min, 0.399 sec gradient ... 0 min, 0.627 sec * total energy : -187.2969283 Eh change -0.6779762E-03 Eh gradient norm : 0.0259636 Eh/α predicted -0.1003048E-02 ( 47.95%) displ. norm : 0.2853534 α lambda -0.8871915E-03 maximum displ.: 0.1036876 α in ANC's #9, #22, #26, ... ........................................................................ .............................. CYCLE 30 .............................. ........................................................................ 1 -189.9966078 -0.189997E+03 0.421E-02 1.35 0.0 T 2 -189.9966167 -0.886565E-05 0.251E-02 1.35 1.0 T 3 -189.9966121 0.459039E-05 0.728E-03 1.35 1.2 T 4 -189.9966165 -0.438608E-05 0.305E-03 1.35 2.8 T 5 -189.9966177 -0.127500E-05 0.986E-04 1.35 8.7 T 6 -189.9966178 -0.434992E-07 0.601E-04 1.35 14.2 T 7 -189.9966178 -0.367444E-08 0.365E-04 1.35 23.4 T SCC iter. ... 0 min, 0.337 sec gradient ... 0 min, 0.636 sec * total energy : -187.2975671 Eh change -0.6387405E-03 Eh gradient norm : 0.0148021 Eh/α predicted -0.4797250E-03 ( -24.90%) displ. norm : 0.4749962 α lambda -0.1028782E-02 maximum displ.: 0.1902146 α in ANC's #9, #22, #15, ... ........................................................................ .............................. CYCLE 31 .............................. ........................................................................ 1 -190.0026091 -0.190003E+03 0.748E-02 1.35 0.0 T 2 -190.0026226 -0.135554E-04 0.448E-02 1.35 1.0 T 3 -190.0026100 0.126228E-04 0.113E-02 1.35 1.0 T 4 -190.0026244 -0.144423E-04 0.319E-03 1.35 2.7 T 5 -190.0026257 -0.131463E-05 0.148E-03 1.35 5.8 T 6 -190.0026258 -0.951999E-07 0.760E-04 1.35 11.2 T 7 -190.0026259 -0.219408E-07 0.368E-04 1.35 23.2 T SCC iter. ... 0 min, 0.314 sec gradient ... 0 min, 0.604 sec * total energy : -187.2981580 Eh change -0.5909244E-03 Eh gradient norm : 0.0114150 Eh/α predicted -0.6304503E-03 ( 6.69%) displ. norm : 0.6535847 α lambda -0.8790535E-03 maximum displ.: 0.2304059 α in ANC's #9, #22, #26, ... ........................................................................ .............................. CYCLE 32 .............................. ........................................................................ 1 -189.9929330 -0.189993E+03 0.113E-01 1.35 0.0 T 2 -189.9929419 -0.885950E-05 0.663E-02 1.35 1.0 T 3 -189.9929345 0.740893E-05 0.858E-03 1.35 1.0 T 4 -189.9929431 -0.861135E-05 0.304E-03 1.35 2.8 T 5 -189.9929441 -0.101705E-05 0.134E-03 1.35 6.4 T 6 -189.9929441 -0.609314E-07 0.694E-04 1.35 12.3 T 7 -189.9929441 -0.143530E-10 0.378E-04 1.35 22.6 T SCC iter. ... 0 min, 0.316 sec gradient ... 0 min, 0.625 sec * total energy : -187.2986865 Eh change -0.5284671E-03 Eh gradient norm : 0.0124709 Eh/α predicted -0.6273005E-03 ( 18.70%) displ. norm : 0.4823510 α lambda -0.8982455E-03 maximum displ.: 0.1810424 α in ANC's #9, #26, #15, ... ........................................................................ .............................. CYCLE 33 .............................. ........................................................................ 1 -189.9966635 -0.189997E+03 0.725E-02 1.35 0.0 T 2 -189.9966885 -0.250564E-04 0.426E-02 1.35 1.0 T 3 -189.9966820 0.652478E-05 0.108E-02 1.35 1.0 T 4 -189.9966891 -0.702590E-05 0.410E-03 1.35 2.1 T 5 -189.9966910 -0.193970E-05 0.177E-03 1.35 4.8 T 6 -189.9966913 -0.269662E-06 0.848E-04 1.35 10.1 T 7 -189.9966913 0.468486E-08 0.481E-04 1.35 17.8 T SCC iter. ... 0 min, 0.309 sec gradient ... 0 min, 0.618 sec * total energy : -187.2989975 Eh change -0.3110566E-03 Eh gradient norm : 0.0261002 Eh/α predicted -0.5536278E-03 ( 77.98%) displ. norm : 0.2411431 α lambda -0.7414822E-03 maximum displ.: 0.1143492 α in ANC's #9, #15, #22, ... ........................................................................ .............................. CYCLE 34 .............................. ........................................................................ 1 -190.0024265 -0.190002E+03 0.344E-02 1.35 0.0 T 2 -190.0024353 -0.881357E-05 0.204E-02 1.35 1.0 T 3 -190.0024331 0.212025E-05 0.674E-03 1.35 1.3 T 4 -190.0024360 -0.282439E-05 0.198E-03 1.35 4.3 T 5 -190.0024364 -0.468823E-06 0.890E-04 1.35 9.6 T 6 -190.0024365 -0.991698E-07 0.416E-04 1.35 20.5 T SCC iter. ... 0 min, 0.266 sec gradient ... 0 min, 0.647 sec * total energy : -187.2995456 Eh change -0.5481072E-03 Eh gradient norm : 0.0117448 Eh/α predicted -0.3923040E-03 ( -28.43%) displ. norm : 0.5870554 α lambda -0.7022652E-03 maximum displ.: 0.2491073 α in ANC's #9, #22, #15, ... ........................................................................ .............................. CYCLE 35 .............................. ........................................................................ 1 -189.9999724 -0.190000E+03 0.821E-02 1.35 0.0 T 2 -189.9999821 -0.971710E-05 0.483E-02 1.35 1.0 T 3 -189.9999778 0.432781E-05 0.709E-03 1.35 1.2 T 4 -189.9999817 -0.394356E-05 0.346E-03 1.35 2.5 T 5 -189.9999834 -0.163431E-05 0.104E-03 1.35 8.2 T 6 -189.9999834 -0.503804E-07 0.644E-04 1.35 13.3 T 7 -189.9999834 -0.967106E-08 0.315E-04 1.35 27.2 T SCC iter. ... 0 min, 0.327 sec gradient ... 0 min, 0.667 sec * total energy : -187.3000421 Eh change -0.4964940E-03 Eh gradient norm : 0.0090781 Eh/α predicted -0.4721546E-03 ( -4.90%) displ. norm : 0.5517702 α lambda -0.7155039E-03 maximum displ.: 0.2406641 α in ANC's #9, #24, #8, ... ........................................................................ .............................. CYCLE 36 .............................. ........................................................................ 1 -190.0098560 -0.190010E+03 0.676E-02 1.35 0.0 T 2 -190.0098623 -0.635979E-05 0.399E-02 1.35 1.0 T 3 -190.0098574 0.492404E-05 0.775E-03 1.35 1.1 T 4 -190.0098633 -0.592584E-05 0.232E-03 1.35 3.7 T 5 -190.0098639 -0.517668E-06 0.106E-03 1.35 8.0 T 6 -190.0098639 -0.392737E-07 0.532E-04 1.35 16.1 T 7 -190.0098639 -0.385108E-08 0.274E-04 1.35 31.2 T SCC iter. ... 0 min, 0.302 sec gradient ... 0 min, 0.577 sec * total energy : -187.3004893 Eh change -0.4471638E-03 Eh gradient norm : 0.0105755 Eh/α predicted -0.4666730E-03 ( 4.36%) displ. norm : 0.6388836 α lambda -0.6204448E-03 maximum displ.: 0.2679622 α in ANC's #9, #24, #22, ... ........................................................................ .............................. CYCLE 37 .............................. ........................................................................ 1 -190.0024192 -0.190002E+03 0.816E-02 1.35 0.0 T 2 -190.0024261 -0.683241E-05 0.481E-02 1.35 1.0 T 3 -190.0024215 0.456264E-05 0.765E-03 1.35 1.1 T 4 -190.0024274 -0.585882E-05 0.229E-03 1.35 3.7 T 5 -190.0024277 -0.377025E-06 0.130E-03 1.35 6.6 T 6 -190.0024278 -0.484931E-07 0.683E-04 1.35 12.5 T 7 -190.0024278 0.508862E-09 0.361E-04 1.35 23.7 T SCC iter. ... 0 min, 0.306 sec gradient ... 0 min, 0.573 sec * total energy : -187.3009203 Eh change -0.4310503E-03 Eh gradient norm : 0.0104271 Eh/α predicted -0.4368468E-03 ( 1.34%) displ. norm : 0.5162479 α lambda -0.5810024E-03 maximum displ.: 0.2164468 α in ANC's #24, #9, #8, ... ........................................................................ .............................. CYCLE 38 .............................. ........................................................................ 1 -190.0010344 -0.190001E+03 0.610E-02 1.35 0.0 T 2 -190.0010451 -0.107681E-04 0.362E-02 1.35 1.0 T 3 -190.0010402 0.491121E-05 0.769E-03 1.35 1.1 T 4 -190.0010455 -0.526116E-05 0.296E-03 1.35 2.9 T 5 -190.0010466 -0.115887E-05 0.120E-03 1.35 7.1 T 6 -190.0010467 -0.955972E-07 0.700E-04 1.35 12.2 T 7 -190.0010467 -0.707325E-08 0.291E-04 1.35 29.4 T SCC iter. ... 0 min, 0.304 sec gradient ... 0 min, 0.574 sec * total energy : -187.3011724 Eh change -0.2520923E-03 Eh gradient norm : 0.0167746 Eh/α predicted -0.3679266E-03 ( 45.95%) displ. norm : 0.3540597 α lambda -0.4864439E-03 maximum displ.: 0.1482757 α in ANC's #9, #24, #6, ... ........................................................................ .............................. CYCLE 39 .............................. ........................................................................ 1 -190.0020314 -0.190002E+03 0.456E-02 1.35 0.0 T 2 -190.0020345 -0.312925E-05 0.271E-02 1.35 1.0 T 3 -190.0020295 0.498147E-05 0.620E-03 1.35 1.4 T 4 -190.0020349 -0.534289E-05 0.193E-03 1.35 4.4 T 5 -190.0020353 -0.452739E-06 0.825E-04 1.35 10.4 T 6 -190.0020353 -0.201678E-07 0.511E-04 1.35 16.7 T SCC iter. ... 0 min, 0.258 sec gradient ... 0 min, 0.575 sec * total energy : -187.3014999 Eh change -0.3274171E-03 Eh gradient norm : 0.0079379 Eh/α predicted -0.2737164E-03 ( -16.40%) displ. norm : 0.4685930 α lambda -0.3890774E-03 maximum displ.: 0.2132799 α in ANC's #9, #24, #8, ... ........................................................................ .............................. CYCLE 40 .............................. ........................................................................ 1 -190.0001931 -0.190000E+03 0.586E-02 1.35 0.0 T 2 -190.0002006 -0.743059E-05 0.347E-02 1.35 1.0 T 3 -190.0001940 0.654145E-05 0.918E-03 1.35 1.0 T 4 -190.0002013 -0.730800E-05 0.291E-03 1.35 2.9 T 5 -190.0002021 -0.724450E-06 0.984E-04 1.35 8.7 T 6 -190.0002021 -0.270307E-07 0.560E-04 1.35 15.3 T SCC iter. ... 0 min, 0.263 sec gradient ... 0 min, 0.622 sec * total energy : -187.3017371 Eh change -0.2372535E-03 Eh gradient norm : 0.0081306 Eh/α predicted -0.2372569E-03 ( 0.00%) displ. norm : 0.4439090 α lambda -0.3929699E-03 maximum displ.: 0.2049119 α in ANC's #24, #9, #6, ... ........................................................................ .............................. CYCLE 41 .............................. ........................................................................ 1 -190.0094297 -0.190009E+03 0.456E-02 1.35 0.0 T 2 -190.0094357 -0.600629E-05 0.272E-02 1.35 1.0 T 3 -190.0094339 0.188173E-05 0.580E-03 1.35 1.5 T 4 -190.0094360 -0.217877E-05 0.238E-03 1.35 3.6 T 5 -190.0094365 -0.447099E-06 0.104E-03 1.35 8.2 T 6 -190.0094365 -0.334052E-07 0.529E-04 1.35 16.1 T 7 -190.0094365 -0.187089E-08 0.221E-04 1.35 38.7 T SCC iter. ... 0 min, 0.308 sec gradient ... 0 min, 0.622 sec * total energy : -187.3019405 Eh change -0.2033866E-03 Eh gradient norm : 0.0124118 Eh/α predicted -0.2352044E-03 ( 15.64%) displ. norm : 0.6140785 α lambda -0.4816735E-03 maximum displ.: 0.2593280 α in ANC's #9, #24, #6, ... ........................................................................ .............................. CYCLE 42 .............................. ........................................................................ 1 -190.0025987 -0.190003E+03 0.781E-02 1.35 0.0 T 2 -190.0026054 -0.669850E-05 0.461E-02 1.35 1.0 T 3 -190.0026019 0.356711E-05 0.684E-03 1.35 1.2 T 4 -190.0026064 -0.457250E-05 0.233E-03 1.35 3.7 T 5 -190.0026069 -0.436305E-06 0.134E-03 1.35 6.4 T 6 -190.0026069 -0.702672E-07 0.646E-04 1.35 13.2 T 7 -190.0026069 -0.358588E-08 0.347E-04 1.35 24.6 T SCC iter. ... 0 min, 0.309 sec gradient ... 0 min, 0.579 sec * total energy : -187.3021560 Eh change -0.2155035E-03 Eh gradient norm : 0.0101826 Eh/α predicted -0.3316567E-03 ( 53.90%) displ. norm : 0.3028684 α lambda -0.3323578E-03 maximum displ.: 0.1279184 α in ANC's #9, #24, #6, ... * RMSD in coord.: 0.7979397 α energy gain -0.1380571E-01 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.000394176834636E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010008 0.010032 0.010064 0.010108 0.010142 0.010231 0.010311 0.010370 0.010516 0.010532 0.010560 Highest eigenvalues 2.134719 2.141942 2.162290 2.252062 2.257150 2.346321 ........................................................................ .............................. CYCLE 43 .............................. ........................................................................ 1 -190.0043361 -0.190004E+03 0.308E-02 1.35 0.0 T 2 -190.0043380 -0.180400E-05 0.182E-02 1.35 1.0 T 3 -190.0043363 0.164730E-05 0.439E-03 1.35 1.9 T 4 -190.0043381 -0.183758E-05 0.162E-03 1.35 5.3 T 5 -190.0043384 -0.226337E-06 0.568E-04 1.35 15.0 T 6 -190.0043384 0.852509E-09 0.339E-04 1.35 25.2 T SCC iter. ... 0 min, 0.260 sec gradient ... 0 min, 0.577 sec * total energy : -187.3023532 Eh change -0.1971920E-03 Eh gradient norm : 0.0077037 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0678900 α lambda -0.1542742E-03 maximum displ.: 0.0244528 α in ANC's #30, #9, #21, ... ........................................................................ .............................. CYCLE 44 .............................. ........................................................................ 1 -190.0067220 -0.190007E+03 0.145E-02 1.35 0.0 T 2 -190.0067228 -0.786816E-06 0.876E-03 1.35 1.0 T 3 -190.0067220 0.855221E-06 0.326E-03 1.35 2.6 T 4 -190.0067230 -0.100796E-05 0.894E-04 1.35 9.6 T 5 -190.0067231 -0.758868E-07 0.356E-04 1.35 24.0 T 6 -190.0067231 -0.239052E-08 0.194E-04 1.35 44.1 T SCC iter. ... 0 min, 0.258 sec gradient ... 0 min, 0.578 sec * total energy : -187.3024638 Eh change -0.1106027E-03 Eh gradient norm : 0.0029908 Eh/α predicted -0.7750157E-04 ( -29.93%) displ. norm : 0.1348062 α lambda -0.1386791E-03 maximum displ.: 0.0525216 α in ANC's #30, #9, #21, ... ........................................................................ .............................. CYCLE 45 .............................. ........................................................................ 1 -190.0086793 -0.190009E+03 0.230E-02 1.35 0.0 T 2 -190.0086802 -0.892386E-06 0.138E-02 1.35 1.0 T 3 -190.0086792 0.984968E-06 0.319E-03 1.35 2.7 T 4 -190.0086803 -0.113444E-05 0.106E-03 1.35 8.1 T 5 -190.0086804 -0.996052E-07 0.494E-04 1.35 17.3 T 6 -190.0086804 -0.435389E-08 0.265E-04 1.35 32.2 T SCC iter. ... 0 min, 0.266 sec gradient ... 0 min, 0.577 sec * total energy : -187.3025558 Eh change -0.9201030E-04 Eh gradient norm : 0.0036726 Eh/α predicted -0.7061549E-04 ( -23.25%) displ. norm : 0.1730798 α lambda -0.1048339E-03 maximum displ.: 0.0704145 α in ANC's #9, #30, #8, ... ........................................................................ .............................. CYCLE 46 .............................. ........................................................................ 1 -190.0087235 -0.190009E+03 0.256E-02 1.35 0.0 T 2 -190.0087240 -0.488703E-06 0.153E-02 1.35 1.0 T 3 -190.0087233 0.688701E-06 0.245E-03 1.35 3.5 T 4 -190.0087241 -0.797403E-06 0.982E-04 1.35 8.7 T 5 -190.0087242 -0.805121E-07 0.479E-04 1.35 17.9 T SCC iter. ... 0 min, 0.223 sec gradient ... 0 min, 0.577 sec * total energy : -187.3026412 Eh change -0.8539428E-04 Eh gradient norm : 0.0049965 Eh/α predicted -0.5400601E-04 ( -36.76%) displ. norm : 0.3812506 α lambda -0.2087931E-03 maximum displ.: 0.1566040 α in ANC's #9, #30, #8, ... ........................................................................ .............................. CYCLE 47 .............................. ........................................................................ 1 -190.0068407 -0.190007E+03 0.527E-02 1.35 0.0 T 2 -190.0068423 -0.165749E-05 0.314E-02 1.35 1.0 T 3 -190.0068392 0.308805E-05 0.554E-03 1.35 1.5 T 4 -190.0068431 -0.385096E-05 0.171E-03 1.35 5.0 T 5 -190.0068432 -0.125238E-06 0.905E-04 1.35 9.4 T 6 -190.0068432 -0.706856E-08 0.445E-04 1.35 19.2 T SCC iter. ... 0 min, 0.251 sec gradient ... 0 min, 0.575 sec * total energy : -187.3028063 Eh change -0.1650739E-03 Eh gradient norm : 0.0066679 Eh/α predicted -0.1195712E-03 ( -27.57%) displ. norm : 0.4565455 α lambda -0.2341950E-03 maximum displ.: 0.1935731 α in ANC's #9, #30, #8, ... ........................................................................ .............................. CYCLE 48 .............................. ........................................................................ 1 -190.0036139 -0.190004E+03 0.593E-02 1.35 0.0 T 2 -190.0036160 -0.210652E-05 0.352E-02 1.35 1.0 T 3 -190.0036113 0.473149E-05 0.683E-03 1.35 1.3 T 4 -190.0036171 -0.583222E-05 0.183E-03 1.35 4.7 T 5 -190.0036173 -0.131977E-06 0.102E-03 1.35 8.4 T 6 -190.0036173 -0.175412E-07 0.502E-04 1.35 17.0 T 7 -190.0036173 -0.165554E-07 0.205E-04 1.35 41.8 T SCC iter. ... 0 min, 0.297 sec gradient ... 0 min, 0.576 sec * total energy : -187.3029832 Eh change -0.1769260E-03 Eh gradient norm : 0.0091706 Eh/α predicted -0.1415348E-03 ( -20.00%) displ. norm : 0.3940268 α lambda -0.2655424E-03 maximum displ.: 0.1751394 α in ANC's #9, #8, #30, ... ........................................................................ .............................. CYCLE 49 .............................. ........................................................................ 1 -190.0027115 -0.190003E+03 0.472E-02 1.35 0.0 T 2 -190.0027129 -0.143985E-05 0.279E-02 1.35 1.0 T 3 -190.0027107 0.227121E-05 0.503E-03 1.35 1.7 T 4 -190.0027136 -0.290353E-05 0.133E-03 1.35 6.4 T 5 -190.0027137 -0.811792E-07 0.776E-04 1.35 11.0 T 6 -190.0027137 -0.132745E-07 0.348E-04 1.35 24.6 T SCC iter. ... 0 min, 0.256 sec gradient ... 0 min, 0.578 sec * total energy : -187.3031976 Eh change -0.2143545E-03 Eh gradient norm : 0.0089014 Eh/α predicted -0.1533857E-03 ( -28.44%) displ. norm : 0.4350543 α lambda -0.3573240E-03 maximum displ.: 0.1972964 α in ANC's #9, #8, #7, ... ........................................................................ .............................. CYCLE 50 .............................. ........................................................................ 1 -190.0049303 -0.190005E+03 0.508E-02 1.35 0.0 T 2 -190.0049334 -0.300905E-05 0.299E-02 1.35 1.0 T 3 -190.0049312 0.212144E-05 0.513E-03 1.35 1.7 T 4 -190.0049340 -0.279982E-05 0.163E-03 1.35 5.2 T 5 -190.0049342 -0.194895E-06 0.941E-04 1.35 9.1 T 6 -190.0049343 -0.324227E-07 0.477E-04 1.35 17.9 T SCC iter. ... 0 min, 0.272 sec gradient ... 0 min, 0.575 sec * total energy : -187.3034694 Eh change -0.2718008E-03 Eh gradient norm : 0.0075870 Eh/α predicted -0.2124832E-03 ( -21.82%) displ. norm : 0.6159565 α lambda -0.3416650E-03 maximum displ.: 0.2757081 α in ANC's #9, #8, #30, ... ........................................................................ .............................. CYCLE 51 .............................. ........................................................................ 1 -190.0019501 -0.190002E+03 0.702E-02 1.35 0.0 T 2 -190.0019535 -0.340454E-05 0.414E-02 1.35 1.0 T 3 -190.0019502 0.327597E-05 0.620E-03 1.35 1.4 T 4 -190.0019548 -0.456940E-05 0.211E-03 1.35 4.1 T 5 -190.0019550 -0.188515E-06 0.128E-03 1.35 6.7 T 6 -190.0019550 -0.559574E-07 0.655E-04 1.35 13.1 T 7 -190.0019550 -0.194070E-07 0.273E-04 1.35 31.2 T SCC iter. ... 0 min, 0.319 sec gradient ... 0 min, 0.563 sec * total energy : -187.3037339 Eh change -0.2645808E-03 Eh gradient norm : 0.0104273 Eh/α predicted -0.2356751E-03 ( -10.93%) displ. norm : 0.5118004 α lambda -0.4703901E-03 maximum displ.: 0.2265034 α in ANC's #9, #7, #8, ... ........................................................................ .............................. CYCLE 52 .............................. ........................................................................ 1 -190.0088502 -0.190009E+03 0.533E-02 1.35 0.0 T 2 -190.0088571 -0.688338E-05 0.315E-02 1.35 1.0 T 3 -190.0088534 0.364996E-05 0.745E-03 1.36 1.1 T 4 -190.0088584 -0.495464E-05 0.218E-03 1.35 3.9 T 5 -190.0088587 -0.270025E-06 0.122E-03 1.35 7.0 T 6 -190.0088587 -0.450960E-07 0.583E-04 1.35 14.7 T 7 -190.0088587 -0.367740E-08 0.309E-04 1.35 27.7 T SCC iter. ... 0 min, 0.319 sec gradient ... 0 min, 0.566 sec * total energy : -187.3040172 Eh change -0.2832402E-03 Eh gradient norm : 0.0069948 Eh/α predicted -0.2968154E-03 ( 4.79%) displ. norm : 0.6469307 α lambda -0.3598047E-03 maximum displ.: 0.2935126 α in ANC's #9, #8, #7, ... ........................................................................ .............................. CYCLE 53 .............................. ........................................................................ 1 -190.0027440 -0.190003E+03 0.688E-02 1.36 0.0 T 2 -190.0027486 -0.463994E-05 0.407E-02 1.35 1.0 T 3 -190.0027444 0.420759E-05 0.697E-03 1.36 1.2 T 4 -190.0027502 -0.571304E-05 0.231E-03 1.36 3.7 T 5 -190.0027504 -0.265771E-06 0.143E-03 1.36 6.0 T 6 -190.0027505 -0.706606E-07 0.619E-04 1.36 13.8 T 7 -190.0027505 -0.107395E-07 0.313E-04 1.36 27.3 T SCC iter. ... 0 min, 0.301 sec gradient ... 0 min, 0.573 sec * total energy : -187.3042882 Eh change -0.2709843E-03 Eh gradient norm : 0.0102665 Eh/α predicted -0.2551953E-03 ( -5.83%) displ. norm : 0.4644531 α lambda -0.3672168E-03 maximum displ.: 0.2075731 α in ANC's #9, #7, #8, ... ........................................................................ .............................. CYCLE 54 .............................. ........................................................................ 1 -190.0031911 -0.190003E+03 0.450E-02 1.36 0.0 T 2 -190.0031936 -0.258486E-05 0.266E-02 1.35 1.0 T 3 -190.0031915 0.218158E-05 0.458E-03 1.36 1.9 T 4 -190.0031940 -0.255080E-05 0.177E-03 1.35 4.8 T 5 -190.0031944 -0.343145E-06 0.880E-04 1.35 9.7 T 6 -190.0031944 -0.251517E-07 0.473E-04 1.35 18.1 T SCC iter. ... 0 min, 0.254 sec gradient ... 0 min, 0.550 sec * total energy : -187.3045789 Eh change -0.2907417E-03 Eh gradient norm : 0.0107718 Eh/α predicted -0.2232161E-03 ( -23.23%) displ. norm : 0.4881057 α lambda -0.4301245E-03 maximum displ.: 0.2084880 α in ANC's #9, #7, #8, ... ........................................................................ .............................. CYCLE 55 .............................. ........................................................................ 1 -190.0071782 -0.190007E+03 0.432E-02 1.35 0.0 T 2 -190.0071832 -0.500938E-05 0.255E-02 1.35 1.0 T 3 -190.0071805 0.262999E-05 0.596E-03 1.35 1.4 T 4 -190.0071835 -0.296483E-05 0.221E-03 1.35 3.9 T 5 -190.0071840 -0.511990E-06 0.869E-04 1.35 9.8 T 6 -190.0071840 -0.353627E-07 0.477E-04 1.35 17.9 T SCC iter. ... 0 min, 0.249 sec gradient ... 0 min, 0.549 sec * total energy : -187.3048880 Eh change -0.3091463E-03 Eh gradient norm : 0.0069327 Eh/α predicted -0.2663037E-03 ( -13.86%) displ. norm : 0.6908017 α lambda -0.3782632E-03 maximum displ.: 0.3089095 α in ANC's #9, #7, #8, ... ........................................................................ .............................. CYCLE 56 .............................. ........................................................................ 1 -190.0064363 -0.190006E+03 0.624E-02 1.35 0.0 T 2 -190.0064408 -0.448414E-05 0.369E-02 1.35 1.0 T 3 -190.0064376 0.323765E-05 0.599E-03 1.36 1.4 T 4 -190.0064417 -0.412684E-05 0.258E-03 1.35 3.3 T 5 -190.0064422 -0.535611E-06 0.142E-03 1.35 6.0 T 6 -190.0064423 -0.848606E-07 0.697E-04 1.35 12.3 T 7 -190.0064423 -0.126514E-07 0.302E-04 1.35 28.3 T SCC iter. ... 0 min, 0.290 sec gradient ... 0 min, 0.550 sec * total energy : -187.3051924 Eh change -0.3043247E-03 Eh gradient norm : 0.0101984 Eh/α predicted -0.2793940E-03 ( -8.19%) displ. norm : 0.5856400 α lambda -0.4263791E-03 maximum displ.: 0.2510719 α in ANC's #9, #7, #8, ... ........................................................................ .............................. CYCLE 57 .............................. ........................................................................ 1 -190.0117850 -0.190012E+03 0.506E-02 1.35 0.0 T 2 -190.0117928 -0.773925E-05 0.299E-02 1.35 1.0 T 3 -190.0117874 0.540752E-05 0.859E-03 1.36 1.0 T 4 -190.0117936 -0.627250E-05 0.294E-03 1.35 2.9 T 5 -190.0117944 -0.769256E-06 0.118E-03 1.35 7.3 T 6 -190.0117945 -0.404541E-07 0.627E-04 1.35 13.6 T 7 -190.0117945 0.265413E-08 0.341E-04 1.35 25.0 T SCC iter. ... 0 min, 0.288 sec gradient ... 0 min, 0.549 sec * total energy : -187.3055137 Eh change -0.3213550E-03 Eh gradient norm : 0.0081764 Eh/α predicted -0.2863118E-03 ( -10.90%) displ. norm : 0.7416975 α lambda -0.5052560E-03 maximum displ.: 0.3269623 α in ANC's #9, #7, #8, ... ........................................................................ .............................. CYCLE 58 .............................. ........................................................................ 1 -190.0045135 -0.190005E+03 0.687E-02 1.35 0.0 T 2 -190.0045304 -0.168825E-04 0.402E-02 1.36 1.0 T 3 -190.0045292 0.121345E-05 0.727E-03 1.36 1.2 T 4 -190.0045310 -0.186705E-05 0.319E-03 1.35 2.7 T 5 -190.0045320 -0.934146E-06 0.159E-03 1.36 5.4 T 6 -190.0045321 -0.119629E-06 0.891E-04 1.36 9.6 T 7 -190.0045321 -0.239650E-07 0.327E-04 1.36 26.1 T SCC iter. ... 0 min, 0.287 sec gradient ... 0 min, 0.549 sec * total energy : -187.3058029 Eh change -0.2891420E-03 Eh gradient norm : 0.0104032 Eh/α predicted -0.3916044E-03 ( 35.44%) displ. norm : 0.4034986 α lambda -0.4251552E-03 maximum displ.: 0.1971075 α in ANC's #7, #9, #21, ... ........................................................................ .............................. CYCLE 59 .............................. ........................................................................ 1 -190.0118324 -0.190012E+03 0.413E-02 1.35 0.0 T 2 -190.0118354 -0.302960E-05 0.244E-02 1.35 1.0 T 3 -190.0118304 0.502778E-05 0.737E-03 1.36 1.2 T 4 -190.0118362 -0.578495E-05 0.202E-03 1.35 4.2 T 5 -190.0118365 -0.286534E-06 0.880E-04 1.35 9.7 T 6 -190.0118365 -0.575869E-08 0.467E-04 1.35 18.3 T SCC iter. ... 0 min, 0.249 sec gradient ... 0 min, 0.550 sec * total energy : -187.3060882 Eh change -0.2853479E-03 Eh gradient norm : 0.0094677 Eh/α predicted -0.2471880E-03 ( -13.37%) displ. norm : 0.6076881 α lambda -0.5221390E-03 maximum displ.: 0.2782335 α in ANC's #7, #9, #22, ... ........................................................................ .............................. CYCLE 60 .............................. ........................................................................ 1 -190.0108470 -0.190011E+03 0.559E-02 1.35 0.0 T 2 -190.0108652 -0.181487E-04 0.326E-02 1.35 1.0 T 3 -190.0108627 0.249266E-05 0.831E-03 1.35 1.0 T 4 -190.0108655 -0.282776E-05 0.316E-03 1.35 2.7 T 5 -190.0108667 -0.122772E-05 0.133E-03 1.35 6.4 T 6 -190.0108668 -0.119344E-06 0.696E-04 1.35 12.3 T 7 -190.0108668 0.155833E-08 0.365E-04 1.35 23.4 T SCC iter. ... 0 min, 0.288 sec gradient ... 0 min, 0.549 sec * total energy : -187.3064152 Eh change -0.3269452E-03 Eh gradient norm : 0.0094048 Eh/α predicted -0.3574801E-03 ( 9.34%) displ. norm : 0.6011053 α lambda -0.4373888E-03 maximum displ.: 0.2924543 α in ANC's #7, #9, #8, ... ........................................................................ .............................. CYCLE 61 .............................. ........................................................................ 1 -190.0095902 -0.190010E+03 0.564E-02 1.35 0.0 T 2 -190.0095972 -0.694330E-05 0.331E-02 1.35 1.0 T 3 -190.0095930 0.422653E-05 0.690E-03 1.35 1.2 T 4 -190.0095977 -0.470370E-05 0.272E-03 1.35 3.1 T 5 -190.0095984 -0.792961E-06 0.102E-03 1.35 8.3 T 6 -190.0095985 -0.214862E-07 0.617E-04 1.35 13.8 T 7 -190.0095985 -0.446627E-08 0.291E-04 1.35 29.4 T SCC iter. ... 0 min, 0.289 sec gradient ... 0 min, 0.551 sec * total energy : -187.3067581 Eh change -0.3429794E-03 Eh gradient norm : 0.0111093 Eh/α predicted -0.2977162E-03 ( -13.20%) displ. norm : 0.5923333 α lambda -0.5513313E-03 maximum displ.: 0.3073155 α in ANC's #7, #13, #9, ... ........................................................................ .............................. CYCLE 62 .............................. ........................................................................ 1 -190.0131984 -0.190013E+03 0.623E-02 1.35 0.0 T 2 -190.0132188 -0.203641E-04 0.365E-02 1.35 1.0 T 3 -190.0132151 0.364859E-05 0.881E-03 1.35 1.0 T 4 -190.0132186 -0.351469E-05 0.394E-03 1.35 2.2 T 5 -190.0132204 -0.170332E-05 0.124E-03 1.35 6.9 T 6 -190.0132204 -0.735990E-07 0.695E-04 1.35 12.3 T 7 -190.0132204 0.367947E-09 0.301E-04 1.35 28.4 T SCC iter. ... 0 min, 0.288 sec gradient ... 0 min, 0.549 sec * total energy : -187.3070805 Eh change -0.3223630E-03 Eh gradient norm : 0.0104640 Eh/α predicted -0.3723858E-03 ( 15.52%) displ. norm : 0.7258313 α lambda -0.5525637E-03 maximum displ.: 0.3434657 α in ANC's #7, #9, #8, ... ........................................................................ .............................. CYCLE 63 .............................. ........................................................................ 1 -190.0028531 -0.190003E+03 0.694E-02 1.35 0.0 T 2 -190.0028788 -0.257115E-04 0.412E-02 1.35 1.0 T 3 -190.0028719 0.686125E-05 0.131E-02 1.35 1.0 T 4 -190.0028838 -0.118865E-04 0.324E-03 1.35 2.6 T 5 -190.0028842 -0.399856E-06 0.220E-03 1.35 3.9 T 6 -190.0028845 -0.344719E-06 0.105E-03 1.35 8.2 T 7 -190.0028845 -0.502502E-08 0.558E-04 1.35 15.3 T 8 -190.0028846 -0.230180E-07 0.273E-04 1.35 31.3 T SCC iter. ... 0 min, 0.330 sec gradient ... 0 min, 0.549 sec * total energy : -187.3072710 Eh change -0.1904684E-03 Eh gradient norm : 0.0160017 Eh/α predicted -0.4218389E-03 ( 121.47%) displ. norm : 0.2768098 α lambda -0.5015830E-03 maximum displ.: 0.1378522 α in ANC's #7, #13, #12, ... ........................................................................ .............................. CYCLE 64 .............................. ........................................................................ 1 -190.0090195 -0.190009E+03 0.379E-02 1.35 0.0 T 2 -190.0090520 -0.325077E-04 0.214E-02 1.35 1.0 T 3 -190.0090520 -0.181159E-07 0.106E-02 1.35 1.0 T 4 -190.0090529 -0.929415E-06 0.398E-03 1.35 2.1 T 5 -190.0090544 -0.149828E-05 0.151E-03 1.35 5.6 T 6 -190.0090546 -0.190940E-06 0.680E-04 1.35 12.6 T 7 -190.0090546 -0.421494E-10 0.266E-04 1.35 32.1 T SCC iter. ... 0 min, 0.288 sec gradient ... 0 min, 0.549 sec * total energy : -187.3076094 Eh change -0.3384356E-03 Eh gradient norm : 0.0099292 Eh/α predicted -0.2700090E-03 ( -20.22%) displ. norm : 0.5865565 α lambda -0.3824472E-03 maximum displ.: 0.3132855 α in ANC's #7, #13, #9, ... ........................................................................ .............................. CYCLE 65 .............................. ........................................................................ 1 -190.0086547 -0.190009E+03 0.581E-02 1.35 0.0 T 2 -190.0086582 -0.353278E-05 0.343E-02 1.35 1.0 T 3 -190.0086548 0.337027E-05 0.628E-03 1.35 1.4 T 4 -190.0086590 -0.420426E-05 0.179E-03 1.35 4.8 T 5 -190.0086593 -0.226089E-06 0.934E-04 1.35 9.1 T 6 -190.0086593 -0.153610E-07 0.368E-04 1.35 23.2 T SCC iter. ... 0 min, 0.249 sec gradient ... 0 min, 0.549 sec * total energy : -187.3078929 Eh change -0.2835395E-03 Eh gradient norm : 0.0063055 Eh/α predicted -0.2570149E-03 ( -9.35%) displ. norm : 0.5777013 α lambda -0.4513348E-03 maximum displ.: 0.3053227 α in ANC's #7, #13, #16, ... ........................................................................ .............................. CYCLE 66 .............................. ........................................................................ 1 -190.0180396 -0.190018E+03 0.664E-02 1.35 0.0 T 2 -190.0180429 -0.330175E-05 0.392E-02 1.35 1.0 T 3 -190.0180347 0.814932E-05 0.926E-03 1.35 1.0 T 4 -190.0180441 -0.934488E-05 0.223E-03 1.35 3.8 T 5 -190.0180443 -0.225772E-06 0.114E-03 1.35 7.5 T 6 -190.0180443 0.124038E-08 0.559E-04 1.35 15.3 T 7 -190.0180443 -0.101950E-07 0.249E-04 1.35 34.4 T SCC iter. ... 0 min, 0.293 sec gradient ... 0 min, 0.549 sec * total energy : -187.3081959 Eh change -0.3029672E-03 Eh gradient norm : 0.0058341 Eh/α predicted -0.3009814E-03 ( -0.66%) displ. norm : 0.7465341 α lambda -0.4021558E-03 maximum displ.: 0.3951529 α in ANC's #7, #8, #13, ... * RMSD in coord.: 0.9068411 α energy gain -0.6039915E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.000675429317157E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010013 0.010030 0.010072 0.010123 0.010149 0.010245 0.010300 0.010372 0.010407 0.010505 0.010522 Highest eigenvalues 2.136258 2.141912 2.163464 2.247017 2.258893 2.340479 ........................................................................ .............................. CYCLE 67 .............................. ........................................................................ 1 -190.0073867 -0.190007E+03 0.732E-02 1.35 0.0 T 2 -190.0073914 -0.469828E-05 0.431E-02 1.35 1.0 T 3 -190.0073832 0.820010E-05 0.933E-03 1.35 1.0 T 4 -190.0073931 -0.988533E-05 0.239E-03 1.35 3.6 T 5 -190.0073934 -0.307987E-06 0.125E-03 1.35 6.8 T 6 -190.0073934 -0.247739E-07 0.563E-04 1.35 15.2 T 7 -190.0073934 -0.244418E-08 0.304E-04 1.35 28.1 T SCC iter. ... 0 min, 0.291 sec gradient ... 0 min, 0.549 sec * total energy : -187.3084708 Eh change -0.2748561E-03 Eh gradient norm : 0.0090800 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0759534 α lambda -0.2066471E-03 maximum displ.: 0.0203995 α in ANC's #24, #30, #7, ... ........................................................................ .............................. CYCLE 68 .............................. ........................................................................ 1 -190.0128558 -0.190013E+03 0.154E-02 1.35 0.0 T 2 -190.0128576 -0.170983E-05 0.933E-03 1.35 1.0 T 3 -190.0128568 0.797424E-06 0.387E-03 1.35 2.2 T 4 -190.0128578 -0.107318E-05 0.118E-03 1.35 7.3 T 5 -190.0128580 -0.121882E-06 0.468E-04 1.35 18.2 T 6 -190.0128580 -0.634509E-08 0.226E-04 1.35 37.7 T SCC iter. ... 0 min, 0.279 sec gradient ... 0 min, 0.625 sec * total energy : -187.3086239 Eh change -0.1531674E-03 Eh gradient norm : 0.0026490 Eh/α predicted -0.1039364E-03 ( -32.14%) displ. norm : 0.1653979 α lambda -0.2011791E-03 maximum displ.: 0.0458326 α in ANC's #7, #24, #30, ... ........................................................................ .............................. CYCLE 69 .............................. ........................................................................ 1 -190.0173518 -0.190017E+03 0.284E-02 1.35 0.0 T 2 -190.0173534 -0.162164E-05 0.170E-02 1.35 1.0 T 3 -190.0173510 0.242895E-05 0.508E-03 1.35 1.7 T 4 -190.0173538 -0.286001E-05 0.156E-03 1.35 5.5 T 5 -190.0173540 -0.156312E-06 0.823E-04 1.35 10.4 T 6 -190.0173540 -0.600207E-08 0.385E-04 1.35 22.2 T SCC iter. ... 0 min, 0.264 sec gradient ... 0 min, 0.621 sec * total energy : -187.3087755 Eh change -0.1516123E-03 Eh gradient norm : 0.0040526 Eh/α predicted -0.1033596E-03 ( -31.83%) displ. norm : 0.3022591 α lambda -0.2516391E-03 maximum displ.: 0.0867818 α in ANC's #7, #24, #30, ... ........................................................................ .............................. CYCLE 70 .............................. ........................................................................ 1 -190.0191769 -0.190019E+03 0.506E-02 1.35 0.0 T 2 -190.0191792 -0.228265E-05 0.302E-02 1.34 1.0 T 3 -190.0191731 0.612612E-05 0.756E-03 1.35 1.1 T 4 -190.0191805 -0.735895E-05 0.223E-03 1.35 3.8 T 5 -190.0191806 -0.141734E-06 0.136E-03 1.35 6.3 T 6 -190.0191806 -0.267660E-07 0.611E-04 1.35 14.0 T 7 -190.0191806 -0.250101E-07 0.242E-04 1.35 35.4 T SCC iter. ... 0 min, 0.308 sec gradient ... 0 min, 0.625 sec * total energy : -187.3089795 Eh change -0.2039319E-03 Eh gradient norm : 0.0067095 Eh/α predicted -0.1373193E-03 ( -32.66%) displ. norm : 0.4982567 α lambda -0.3595859E-03 maximum displ.: 0.1481099 α in ANC's #7, #30, #24, ... ........................................................................ .............................. CYCLE 71 .............................. ........................................................................ 1 -190.0160914 -0.190016E+03 0.833E-02 1.34 0.0 T 2 -190.0160991 -0.771769E-05 0.494E-02 1.34 1.0 T 3 -190.0160843 0.147784E-04 0.124E-02 1.34 1.0 T 4 -190.0161025 -0.182357E-04 0.379E-03 1.34 2.3 T 5 -190.0161031 -0.576745E-06 0.228E-03 1.34 3.7 T 6 -190.0161032 -0.778395E-07 0.902E-04 1.34 9.5 T 7 -190.0161032 -0.495151E-07 0.451E-04 1.34 18.9 T SCC iter. ... 0 min, 0.320 sec gradient ... 0 min, 0.625 sec * total energy : -187.3092001 Eh change -0.2206183E-03 Eh gradient norm : 0.0121224 Eh/α predicted -0.2244288E-03 ( 1.73%) displ. norm : 0.1963311 α lambda -0.2251934E-03 maximum displ.: 0.0696300 α in ANC's #7, #14, #2, ... ........................................................................ .............................. CYCLE 72 .............................. ........................................................................ 1 -190.0143005 -0.190014E+03 0.280E-02 1.34 0.0 T 2 -190.0143021 -0.161585E-05 0.165E-02 1.34 1.0 T 3 -190.0143010 0.113457E-05 0.366E-03 1.34 2.3 T 4 -190.0143023 -0.133297E-05 0.130E-03 1.34 6.6 T 5 -190.0143025 -0.152736E-06 0.582E-04 1.34 14.7 T 6 -190.0143025 -0.967918E-08 0.315E-04 1.34 27.2 T SCC iter. ... 0 min, 0.276 sec gradient ... 0 min, 0.621 sec * total energy : -187.3093793 Eh change -0.1791837E-03 Eh gradient norm : 0.0070793 Eh/α predicted -0.1169476E-03 ( -34.73%) displ. norm : 0.3555688 α lambda -0.3113706E-03 maximum displ.: 0.1298142 α in ANC's #7, #2, #14, ... ........................................................................ .............................. CYCLE 73 .............................. ........................................................................ 1 -190.0123542 -0.190012E+03 0.501E-02 1.34 0.0 T 2 -190.0123570 -0.281481E-05 0.295E-02 1.34 1.0 T 3 -190.0123514 0.569207E-05 0.735E-03 1.34 1.2 T 4 -190.0123579 -0.658102E-05 0.198E-03 1.34 4.3 T 5 -190.0123583 -0.319707E-06 0.967E-04 1.34 8.8 T 6 -190.0123583 -0.792531E-08 0.496E-04 1.34 17.2 T SCC iter. ... 0 min, 0.275 sec gradient ... 0 min, 0.618 sec * total energy : -187.3095943 Eh change -0.2149935E-03 Eh gradient norm : 0.0047260 Eh/α predicted -0.1757874E-03 ( -18.24%) displ. norm : 0.4046534 α lambda -0.1937642E-03 maximum displ.: 0.1499008 α in ANC's #7, #14, #9, ... ........................................................................ .............................. CYCLE 74 .............................. ........................................................................ 1 -190.0109542 -0.190011E+03 0.528E-02 1.34 0.0 T 2 -190.0109563 -0.206098E-05 0.310E-02 1.34 1.0 T 3 -190.0109505 0.571646E-05 0.753E-03 1.34 1.1 T 4 -190.0109575 -0.692558E-05 0.178E-03 1.34 4.8 T 5 -190.0109576 -0.118896E-06 0.105E-03 1.34 8.2 T 6 -190.0109576 -0.142257E-07 0.427E-04 1.34 20.0 T 7 -190.0109576 -0.104304E-07 0.231E-04 1.34 37.1 T SCC iter. ... 0 min, 0.319 sec gradient ... 0 min, 0.621 sec * total energy : -187.3097401 Eh change -0.1457882E-03 Eh gradient norm : 0.0077369 Eh/α predicted -0.1128454E-03 ( -22.60%) displ. norm : 0.4200568 α lambda -0.2980642E-03 maximum displ.: 0.1643076 α in ANC's #7, #9, #2, ... ........................................................................ .............................. CYCLE 75 .............................. ........................................................................ 1 -190.0156677 -0.190016E+03 0.452E-02 1.34 0.0 T 2 -190.0156738 -0.604284E-05 0.270E-02 1.34 1.0 T 3 -190.0156679 0.586057E-05 0.862E-03 1.34 1.0 T 4 -190.0156749 -0.696743E-05 0.254E-03 1.34 3.4 T 5 -190.0156754 -0.566639E-06 0.120E-03 1.34 7.1 T 6 -190.0156755 -0.166899E-07 0.553E-04 1.34 15.4 T 7 -190.0156755 -0.814163E-08 0.251E-04 1.34 34.1 T SCC iter. ... 0 min, 0.313 sec gradient ... 0 min, 0.622 sec * total energy : -187.3098789 Eh change -0.1388846E-03 Eh gradient norm : 0.0111176 Eh/α predicted -0.1753296E-03 ( 26.24%) displ. norm : 0.4782274 α lambda -0.3109822E-03 maximum displ.: 0.1816112 α in ANC's #7, #9, #14, ... ........................................................................ .............................. CYCLE 76 .............................. ........................................................................ 1 -190.0135863 -0.190014E+03 0.609E-02 1.34 0.0 T 2 -190.0135966 -0.102943E-04 0.358E-02 1.34 1.0 T 3 -190.0135875 0.911133E-05 0.106E-02 1.34 1.0 T 4 -190.0135987 -0.112015E-04 0.302E-03 1.34 2.8 T 5 -190.0135994 -0.678108E-06 0.149E-03 1.34 5.7 T 6 -190.0135995 -0.788238E-07 0.759E-04 1.34 11.3 T 7 -190.0135995 0.386390E-08 0.411E-04 1.34 20.8 T SCC iter. ... 0 min, 0.325 sec gradient ... 0 min, 0.622 sec * total energy : -187.3100838 Eh change -0.2048283E-03 Eh gradient norm : 0.0083976 Eh/α predicted -0.1910570E-03 ( -6.72%) displ. norm : 0.2919782 α lambda -0.1988451E-03 maximum displ.: 0.1218647 α in ANC's #9, #7, #2, ... ........................................................................ .............................. CYCLE 77 .............................. ........................................................................ 1 -190.0152791 -0.190015E+03 0.294E-02 1.34 0.0 T 2 -190.0152799 -0.812506E-06 0.174E-02 1.34 1.0 T 3 -190.0152777 0.219565E-05 0.467E-03 1.34 1.8 T 4 -190.0152803 -0.255348E-05 0.103E-03 1.34 8.3 T 5 -190.0152803 -0.521491E-07 0.558E-04 1.34 15.3 T 6 -190.0152803 -0.260141E-08 0.258E-04 1.34 33.1 T SCC iter. ... 0 min, 0.275 sec gradient ... 0 min, 0.642 sec * total energy : -187.3102514 Eh change -0.1676011E-03 Eh gradient norm : 0.0076043 Eh/α predicted -0.1078991E-03 ( -35.62%) displ. norm : 0.4417430 α lambda -0.3547096E-03 maximum displ.: 0.1977626 α in ANC's #9, #7, #5, ... ........................................................................ .............................. CYCLE 78 .............................. ........................................................................ 1 -190.0195523 -0.190020E+03 0.419E-02 1.34 0.0 T 2 -190.0195563 -0.406987E-05 0.252E-02 1.34 1.0 T 3 -190.0195520 0.436520E-05 0.730E-03 1.34 1.2 T 4 -190.0195571 -0.516316E-05 0.200E-03 1.34 4.3 T 5 -190.0195575 -0.352766E-06 0.881E-04 1.34 9.7 T 6 -190.0195575 -0.127080E-07 0.372E-04 1.34 23.0 T SCC iter. ... 0 min, 0.268 sec gradient ... 0 min, 0.618 sec * total energy : -187.3104920 Eh change -0.2406388E-03 Eh gradient norm : 0.0054531 Eh/α predicted -0.2119640E-03 ( -11.92%) displ. norm : 0.6869090 α lambda -0.2857101E-03 maximum displ.: 0.2810948 α in ANC's #9, #7, #2, ... ........................................................................ .............................. CYCLE 79 .............................. ........................................................................ 1 -190.0163018 -0.190016E+03 0.646E-02 1.34 0.0 T 2 -190.0163059 -0.406454E-05 0.383E-02 1.34 1.0 T 3 -190.0162969 0.892723E-05 0.961E-03 1.34 1.0 T 4 -190.0163075 -0.105979E-04 0.244E-03 1.34 3.5 T 5 -190.0163078 -0.303173E-06 0.133E-03 1.34 6.4 T 6 -190.0163079 -0.281515E-07 0.475E-04 1.34 18.0 T 7 -190.0163079 -0.379643E-08 0.226E-04 1.34 37.9 T SCC iter. ... 0 min, 0.304 sec gradient ... 0 min, 0.591 sec * total energy : -187.3107269 Eh change -0.2348811E-03 Eh gradient norm : 0.0075788 Eh/α predicted -0.2102629E-03 ( -10.48%) displ. norm : 0.6220755 α lambda -0.3009790E-03 maximum displ.: 0.2676033 α in ANC's #9, #7, #2, ... ........................................................................ .............................. CYCLE 80 .............................. ........................................................................ 1 -190.0146167 -0.190015E+03 0.533E-02 1.34 0.0 T 2 -190.0146182 -0.154772E-05 0.315E-02 1.34 1.0 T 3 -190.0146108 0.743732E-05 0.837E-03 1.34 1.0 T 4 -190.0146193 -0.853975E-05 0.151E-03 1.34 5.7 T 5 -190.0146194 -0.504336E-07 0.848E-04 1.34 10.1 T 6 -190.0146194 -0.448873E-08 0.345E-04 1.34 24.8 T SCC iter. ... 0 min, 0.257 sec gradient ... 0 min, 0.590 sec * total energy : -187.3109835 Eh change -0.2565978E-03 Eh gradient norm : 0.0068551 Eh/α predicted -0.2087265E-03 ( -18.66%) displ. norm : 0.5825927 α lambda -0.3423353E-03 maximum displ.: 0.2496454 α in ANC's #9, #5, #2, ... ........................................................................ .............................. CYCLE 81 .............................. ........................................................................ 1 -190.0161765 -0.190016E+03 0.466E-02 1.34 0.0 T 2 -190.0161789 -0.235031E-05 0.276E-02 1.34 1.0 T 3 -190.0161724 0.650522E-05 0.808E-03 1.34 1.1 T 4 -190.0161798 -0.740163E-05 0.170E-03 1.34 5.0 T 5 -190.0161800 -0.218712E-06 0.772E-04 1.34 11.1 T 6 -190.0161800 -0.311701E-08 0.326E-04 1.34 26.2 T SCC iter. ... 0 min, 0.254 sec gradient ... 0 min, 0.590 sec * total energy : -187.3112224 Eh change -0.2389468E-03 Eh gradient norm : 0.0048647 Eh/α predicted -0.2292655E-03 ( -4.05%) displ. norm : 0.6802281 α lambda -0.2315931E-03 maximum displ.: 0.2770566 α in ANC's #9, #2, #5, ... ........................................................................ .............................. CYCLE 82 .............................. ........................................................................ 1 -190.0127223 -0.190013E+03 0.574E-02 1.34 0.0 T 2 -190.0127267 -0.438994E-05 0.339E-02 1.34 1.0 T 3 -190.0127187 0.802869E-05 0.926E-03 1.34 1.0 T 4 -190.0127281 -0.944332E-05 0.234E-03 1.34 3.6 T 5 -190.0127285 -0.340086E-06 0.123E-03 1.34 6.9 T 6 -190.0127285 -0.265595E-07 0.529E-04 1.34 16.1 T 7 -190.0127285 -0.164164E-09 0.326E-04 1.34 26.2 T SCC iter. ... 0 min, 0.296 sec gradient ... 0 min, 0.591 sec * total energy : -187.3113824 Eh change -0.1599693E-03 Eh gradient norm : 0.0067869 Eh/α predicted -0.1693781E-03 ( 5.88%) displ. norm : 0.4234031 α lambda -0.1647012E-03 maximum displ.: 0.1666787 α in ANC's #5, #2, #9, ... ........................................................................ .............................. CYCLE 83 .............................. ........................................................................ 1 -190.0151959 -0.190015E+03 0.332E-02 1.34 0.0 T 2 -190.0151980 -0.202145E-05 0.196E-02 1.34 1.0 T 3 -190.0151955 0.244211E-05 0.529E-03 1.34 1.6 T 4 -190.0151982 -0.267043E-05 0.157E-03 1.34 5.4 T 5 -190.0151984 -0.224532E-06 0.623E-04 1.34 13.7 T 6 -190.0151984 -0.835706E-08 0.345E-04 1.34 24.8 T SCC iter. ... 0 min, 0.254 sec gradient ... 0 min, 0.591 sec * total energy : -187.3115087 Eh change -0.1262792E-03 Eh gradient norm : 0.0053291 Eh/α predicted -0.9711650E-04 ( -23.09%) displ. norm : 0.4672973 α lambda -0.1574683E-03 maximum displ.: 0.1894916 α in ANC's #2, #5, #9, ... ........................................................................ .............................. CYCLE 84 .............................. ........................................................................ 1 -190.0168940 -0.190017E+03 0.359E-02 1.33 0.0 T 2 -190.0168963 -0.231144E-05 0.214E-02 1.33 1.0 T 3 -190.0168932 0.307642E-05 0.556E-03 1.33 1.5 T 4 -190.0168965 -0.333457E-05 0.169E-03 1.33 5.1 T 5 -190.0168968 -0.262212E-06 0.669E-04 1.33 12.8 T 6 -190.0168968 -0.874073E-08 0.424E-04 1.33 20.1 T SCC iter. ... 0 min, 0.252 sec gradient ... 0 min, 0.591 sec * total energy : -187.3116232 Eh change -0.1145423E-03 Eh gradient norm : 0.0036990 Eh/α predicted -0.9592795E-04 ( -16.25%) displ. norm : 0.4118972 α lambda -0.1264780E-03 maximum displ.: 0.1777211 α in ANC's #2, #5, #9, ... ........................................................................ .............................. CYCLE 85 .............................. ........................................................................ 1 -190.0184999 -0.190018E+03 0.335E-02 1.33 0.0 T 2 -190.0185029 -0.303478E-05 0.198E-02 1.33 1.0 T 3 -190.0185012 0.171422E-05 0.484E-03 1.33 1.8 T 4 -190.0185028 -0.161693E-05 0.204E-03 1.33 4.2 T 5 -190.0185033 -0.460694E-06 0.691E-04 1.33 12.4 T 6 -190.0185033 -0.103561E-07 0.394E-04 1.33 21.7 T SCC iter. ... 0 min, 0.251 sec gradient ... 0 min, 0.591 sec * total energy : -187.3117164 Eh change -0.9318883E-04 Eh gradient norm : 0.0029653 Eh/α predicted -0.7396863E-04 ( -20.63%) displ. norm : 0.4221539 α lambda -0.1074405E-03 maximum displ.: 0.1849010 α in ANC's #2, #5, #4, ... ........................................................................ .............................. CYCLE 86 .............................. ........................................................................ 1 -190.0180780 -0.190018E+03 0.343E-02 1.33 0.0 T 2 -190.0180788 -0.716637E-06 0.205E-02 1.33 1.0 T 3 -190.0180767 0.204944E-05 0.449E-03 1.33 1.9 T 4 -190.0180791 -0.238254E-05 0.114E-03 1.33 7.5 T 5 -190.0180791 -0.505414E-07 0.640E-04 1.33 13.4 T 6 -190.0180791 -0.695866E-08 0.260E-04 1.33 32.9 T SCC iter. ... 0 min, 0.251 sec gradient ... 0 min, 0.589 sec * total energy : -187.3118030 Eh change -0.8653771E-04 Eh gradient norm : 0.0033720 Eh/α predicted -0.6329906E-04 ( -26.85%) displ. norm : 0.4514004 α lambda -0.1356684E-03 maximum displ.: 0.2035207 α in ANC's #2, #5, #4, ... ........................................................................ .............................. CYCLE 87 .............................. ........................................................................ 1 -190.0192023 -0.190019E+03 0.370E-02 1.33 0.0 T 2 -190.0192031 -0.732611E-06 0.222E-02 1.33 1.0 T 3 -190.0192011 0.195601E-05 0.440E-03 1.33 1.9 T 4 -190.0192034 -0.226090E-05 0.114E-03 1.33 7.5 T 5 -190.0192034 -0.585523E-07 0.615E-04 1.33 13.9 T 6 -190.0192034 -0.588437E-08 0.240E-04 1.33 35.6 T SCC iter. ... 0 min, 0.254 sec gradient ... 0 min, 0.593 sec * total energy : -187.3119079 Eh change -0.1049297E-03 Eh gradient norm : 0.0030905 Eh/α predicted -0.8166145E-04 ( -22.18%) displ. norm : 0.4591424 α lambda -0.1248879E-03 maximum displ.: 0.2063524 α in ANC's #2, #5, #4, ... ........................................................................ .............................. CYCLE 88 .............................. ........................................................................ 1 -190.0180456 -0.190018E+03 0.388E-02 1.33 0.0 T 2 -190.0180467 -0.110805E-05 0.232E-02 1.33 1.0 T 3 -190.0180445 0.219922E-05 0.464E-03 1.33 1.8 T 4 -190.0180471 -0.254718E-05 0.131E-03 1.33 6.5 T 5 -190.0180472 -0.104439E-06 0.695E-04 1.33 12.3 T 6 -190.0180472 -0.934580E-08 0.326E-04 1.33 26.2 T SCC iter. ... 0 min, 0.254 sec gradient ... 0 min, 0.593 sec * total energy : -187.3120032 Eh change -0.9530771E-04 Eh gradient norm : 0.0032999 Eh/α predicted -0.7561323E-04 ( -20.66%) displ. norm : 0.4010603 α lambda -0.1205293E-03 maximum displ.: 0.1704236 α in ANC's #2, #5, #20, ... ........................................................................ .............................. CYCLE 89 .............................. ........................................................................ 1 -190.0189018 -0.190019E+03 0.330E-02 1.33 0.0 T 2 -190.0189024 -0.640987E-06 0.197E-02 1.33 1.0 T 3 -190.0189014 0.101944E-05 0.303E-03 1.33 2.8 T 4 -190.0189025 -0.114792E-05 0.107E-03 1.33 8.0 T 5 -190.0189026 -0.990529E-07 0.532E-04 1.33 16.1 T 6 -190.0189027 -0.990318E-08 0.212E-04 1.33 40.4 T SCC iter. ... 0 min, 0.254 sec gradient ... 0 min, 0.593 sec * total energy : -187.3120930 Eh change -0.8982482E-04 Eh gradient norm : 0.0034106 Eh/α predicted -0.6995871E-04 ( -22.12%) displ. norm : 0.3917574 α lambda -0.1097278E-03 maximum displ.: 0.1658432 α in ANC's #2, #5, #1, ... ........................................................................ .............................. CYCLE 90 .............................. ........................................................................ 1 -190.0190104 -0.190019E+03 0.323E-02 1.33 0.0 T 2 -190.0190109 -0.554235E-06 0.193E-02 1.33 1.0 T 3 -190.0190106 0.310224E-06 0.226E-03 1.33 3.8 T 4 -190.0190111 -0.478653E-06 0.869E-04 1.33 9.8 T 5 -190.0190111 -0.181541E-07 0.551E-04 1.33 15.5 T SCC iter. ... 0 min, 0.211 sec gradient ... 0 min, 0.593 sec * total energy : -187.3121768 Eh change -0.8381964E-04 Eh gradient norm : 0.0034794 Eh/α predicted -0.6328604E-04 ( -24.50%) displ. norm : 0.3741208 α lambda -0.1139657E-03 maximum displ.: 0.1516880 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 91 .............................. ........................................................................ 1 -190.0194052 -0.190019E+03 0.300E-02 1.33 0.0 T 2 -190.0194057 -0.499117E-06 0.180E-02 1.33 1.0 T 3 -190.0194046 0.111306E-05 0.336E-03 1.33 2.5 T 4 -190.0194059 -0.129510E-05 0.934E-04 1.33 9.1 T 5 -190.0194059 -0.335237E-07 0.537E-04 1.33 15.9 T 6 -190.0194059 -0.970624E-08 0.272E-04 1.33 31.5 T SCC iter. ... 0 min, 0.256 sec gradient ... 0 min, 0.550 sec * total energy : -187.3122583 Eh change -0.8143346E-04 Eh gradient norm : 0.0032868 Eh/α predicted -0.6495898E-04 ( -20.23%) displ. norm : 0.3472305 α lambda -0.9190741E-04 maximum displ.: 0.1439481 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 92 .............................. ........................................................................ 1 -190.0203829 -0.190020E+03 0.249E-02 1.33 0.0 T 2 -190.0203835 -0.617633E-06 0.148E-02 1.33 1.0 T 3 -190.0203822 0.131039E-05 0.338E-03 1.33 2.5 T 4 -190.0203836 -0.140919E-05 0.104E-03 1.33 8.2 T 5 -190.0203837 -0.107618E-06 0.446E-04 1.33 19.2 T 6 -190.0203837 -0.891291E-08 0.243E-04 1.33 35.2 T SCC iter. ... 0 min, 0.245 sec gradient ... 0 min, 0.547 sec * total energy : -187.3123251 Eh change -0.6687425E-04 Eh gradient norm : 0.0030891 Eh/α predicted -0.5149945E-04 ( -22.99%) displ. norm : 0.3455600 α lambda -0.8258825E-04 maximum displ.: 0.1505354 α in ANC's #2, #1, #4, ... * RMSD in coord.: 0.7771764 α energy gain -0.4129237E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.000939285104542E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010020 0.010030 0.010064 0.010129 0.010158 0.010206 0.010296 0.010384 0.010409 0.010492 0.010511 Highest eigenvalues 2.134977 2.139263 2.174300 2.261011 2.261356 2.356293 ........................................................................ .............................. CYCLE 93 .............................. ........................................................................ 1 -190.0195837 -0.190020E+03 0.210E-02 1.33 0.0 T 2 -190.0195842 -0.447445E-06 0.124E-02 1.33 1.0 T 3 -190.0195829 0.123067E-05 0.313E-03 1.33 2.7 T 4 -190.0195843 -0.134300E-05 0.843E-04 1.33 10.1 T 5 -190.0195844 -0.716080E-07 0.352E-04 1.33 24.2 T 6 -190.0195844 -0.353546E-08 0.204E-04 1.33 41.9 T SCC iter. ... 0 min, 0.250 sec gradient ... 0 min, 0.546 sec * total energy : -187.3123886 Eh change -0.6342342E-04 Eh gradient norm : 0.0029155 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0416602 α lambda -0.3791739E-04 maximum displ.: 0.0139614 α in ANC's #34, #7, #8, ... ........................................................................ .............................. CYCLE 94 .............................. ........................................................................ 1 -190.0197117 -0.190020E+03 0.657E-03 1.33 0.0 T 2 -190.0197118 -0.740253E-07 0.396E-03 1.33 2.2 T 3 -190.0197116 0.142887E-06 0.123E-03 1.33 7.0 T 4 -190.0197118 -0.161811E-06 0.303E-04 1.33 28.2 T 5 -190.0197118 -0.686148E-08 0.154E-04 1.33 55.5 T SCC iter. ... 0 min, 0.207 sec gradient ... 0 min, 0.548 sec * total energy : -187.3124214 Eh change -0.3284186E-04 Eh gradient norm : 0.0015644 Eh/α predicted -0.1899689E-04 ( -42.16%) displ. norm : 0.2631441 α lambda -0.1108646E-03 maximum displ.: 0.0814733 α in ANC's #34, #7, #8, ... ........................................................................ .............................. CYCLE 95 .............................. ........................................................................ 1 -190.0195079 -0.190020E+03 0.351E-02 1.33 0.0 T 2 -190.0195094 -0.144549E-05 0.211E-02 1.33 1.0 T 3 -190.0195060 0.341897E-05 0.587E-03 1.33 1.5 T 4 -190.0195098 -0.387100E-05 0.153E-03 1.33 5.6 T 5 -190.0195100 -0.138384E-06 0.852E-04 1.33 10.0 T 6 -190.0195100 -0.265027E-07 0.479E-04 1.33 17.8 T SCC iter. ... 0 min, 0.246 sec gradient ... 0 min, 0.548 sec * total energy : -187.3124935 Eh change -0.7206670E-04 Eh gradient norm : 0.0044968 Eh/α predicted -0.5714529E-04 ( -20.70%) displ. norm : 0.0412720 α lambda -0.2975427E-04 maximum displ.: 0.0134699 α in ANC's #7, #14, #8, ... ........................................................................ .............................. CYCLE 96 .............................. ........................................................................ 1 -190.0196547 -0.190020E+03 0.504E-03 1.33 0.0 T 2 -190.0196548 -0.571474E-07 0.302E-03 1.33 2.8 T 3 -190.0196546 0.148689E-06 0.115E-03 1.33 7.4 T 4 -190.0196548 -0.166961E-06 0.260E-04 1.33 32.9 T 5 -190.0196548 -0.693043E-08 0.109E-04 1.33 78.7 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.547 sec * total energy : -187.3125190 Eh change -0.2555705E-04 Eh gradient norm : 0.0031480 Eh/α predicted -0.1490915E-04 ( -41.66%) displ. norm : 0.1986285 α lambda -0.9923714E-04 maximum displ.: 0.0645772 α in ANC's #7, #14, #8, ... ........................................................................ .............................. CYCLE 97 .............................. ........................................................................ 1 -190.0198470 -0.190020E+03 0.191E-02 1.33 0.0 T 2 -190.0198478 -0.816541E-06 0.113E-02 1.33 1.0 T 3 -190.0198464 0.141707E-05 0.371E-03 1.33 2.3 T 4 -190.0198480 -0.158496E-05 0.934E-04 1.33 9.2 T 5 -190.0198481 -0.960469E-07 0.363E-04 1.33 23.6 T 6 -190.0198481 -0.620764E-08 0.200E-04 1.33 42.7 T SCC iter. ... 0 min, 0.247 sec gradient ... 0 min, 0.547 sec * total energy : -187.3125800 Eh change -0.6098425E-04 Eh gradient norm : 0.0023497 Eh/α predicted -0.5157766E-04 ( -15.42%) displ. norm : 0.1670460 α lambda -0.3728477E-04 maximum displ.: 0.0555247 α in ANC's #14, #7, #8, ... ........................................................................ .............................. CYCLE 98 .............................. ........................................................................ 1 -190.0195127 -0.190020E+03 0.145E-02 1.33 0.0 T 2 -190.0195129 -0.150743E-06 0.858E-03 1.33 1.0 T 3 -190.0195125 0.328424E-06 0.167E-03 1.33 5.1 T 4 -190.0195129 -0.377219E-06 0.453E-04 1.33 18.9 T 5 -190.0195129 -0.158987E-07 0.211E-04 1.33 40.5 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.547 sec * total energy : -187.3126103 Eh change -0.3032294E-04 Eh gradient norm : 0.0029847 Eh/α predicted -0.1916338E-04 ( -36.80%) displ. norm : 0.2867824 α lambda -0.6228956E-04 maximum displ.: 0.0975666 α in ANC's #14, #7, #8, ... ........................................................................ .............................. CYCLE 99 .............................. ........................................................................ 1 -190.0189614 -0.190019E+03 0.239E-02 1.33 0.0 T 2 -190.0189617 -0.291615E-06 0.141E-02 1.33 1.0 T 3 -190.0189611 0.565664E-06 0.235E-03 1.33 3.6 T 4 -190.0189618 -0.684293E-06 0.616E-04 1.33 13.9 T 5 -190.0189618 -0.164229E-07 0.311E-04 1.33 27.5 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.546 sec * total energy : -187.3126582 Eh change -0.4786390E-04 Eh gradient norm : 0.0026306 Eh/α predicted -0.3370950E-04 ( -29.57%) displ. norm : 0.2781702 α lambda -0.5298327E-04 maximum displ.: 0.0986965 α in ANC's #14, #7, #8, ... ........................................................................ .............................. CYCLE 100 .............................. ........................................................................ 1 -190.0187837 -0.190019E+03 0.221E-02 1.33 0.0 T 2 -190.0187839 -0.220131E-06 0.132E-02 1.33 1.0 T 3 -190.0187835 0.423072E-06 0.201E-03 1.33 4.3 T 4 -190.0187840 -0.513176E-06 0.579E-04 1.33 14.7 T 5 -190.0187840 -0.113239E-07 0.302E-04 1.33 28.3 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.547 sec * total energy : -187.3126975 Eh change -0.3928768E-04 Eh gradient norm : 0.0017938 Eh/α predicted -0.2854197E-04 ( -27.35%) displ. norm : 0.3461751 α lambda -0.4210746E-04 maximum displ.: 0.1271852 α in ANC's #14, #1, #2, ... ........................................................................ .............................. CYCLE 101 .............................. ........................................................................ 1 -190.0191176 -0.190019E+03 0.267E-02 1.33 0.0 T 2 -190.0191180 -0.360565E-06 0.160E-02 1.33 1.0 T 3 -190.0191172 0.802935E-06 0.256E-03 1.33 3.3 T 4 -190.0191181 -0.911546E-06 0.839E-04 1.33 10.2 T 5 -190.0191181 -0.368358E-07 0.425E-04 1.33 20.1 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.546 sec * total energy : -187.3127407 Eh change -0.4320525E-04 Eh gradient norm : 0.0021794 Eh/α predicted -0.2217833E-04 ( -48.67%) displ. norm : 0.1621530 α lambda -0.3717406E-04 maximum displ.: 0.0592554 α in ANC's #14, #1, #2, ... ........................................................................ .............................. CYCLE 102 .............................. ........................................................................ 1 -190.0195767 -0.190020E+03 0.131E-02 1.33 0.0 T 2 -190.0195769 -0.136086E-06 0.787E-03 1.33 1.1 T 3 -190.0195767 0.150332E-06 0.128E-03 1.33 6.7 T 4 -190.0195769 -0.161813E-06 0.510E-04 1.33 16.8 T 5 -190.0195769 -0.189006E-07 0.246E-04 1.33 34.7 T SCC iter. ... 0 min, 0.208 sec gradient ... 0 min, 0.546 sec * total energy : -187.3127737 Eh change -0.3294894E-04 Eh gradient norm : 0.0020781 Eh/α predicted -0.1911188E-04 ( -42.00%) displ. norm : 0.3919909 α lambda -0.9209313E-04 maximum displ.: 0.1413286 α in ANC's #1, #14, #2, ... ........................................................................ .............................. CYCLE 103 .............................. ........................................................................ 1 -190.0193559 -0.190019E+03 0.324E-02 1.33 0.0 T 2 -190.0193567 -0.721390E-06 0.195E-02 1.33 1.0 T 3 -190.0193562 0.417394E-06 0.233E-03 1.33 3.7 T 4 -190.0193567 -0.463678E-06 0.114E-03 1.33 7.5 T 5 -190.0193568 -0.105842E-06 0.544E-04 1.33 15.7 T 6 -190.0193568 -0.532256E-08 0.260E-04 1.33 32.9 T SCC iter. ... 0 min, 0.246 sec gradient ... 0 min, 0.548 sec * total energy : -187.3128427 Eh change -0.6909068E-04 Eh gradient norm : 0.0022124 Eh/α predicted -0.5312384E-04 ( -23.11%) displ. norm : 0.3634854 α lambda -0.6167656E-04 maximum displ.: 0.1351875 α in ANC's #1, #2, #14, ... ........................................................................ .............................. CYCLE 104 .............................. ........................................................................ 1 -190.0186086 -0.190019E+03 0.297E-02 1.33 0.0 T 2 -190.0186090 -0.407811E-06 0.178E-02 1.33 1.0 T 3 -190.0186088 0.212802E-06 0.168E-03 1.33 5.1 T 4 -190.0186090 -0.225960E-06 0.955E-04 1.33 8.9 T 5 -190.0186091 -0.910262E-07 0.452E-04 1.33 18.9 T SCC iter. ... 0 min, 0.207 sec gradient ... 0 min, 0.546 sec * total energy : -187.3128881 Eh change -0.4531236E-04 Eh gradient norm : 0.0025337 Eh/α predicted -0.3492643E-04 ( -22.92%) displ. norm : 0.2805231 α lambda -0.4823443E-04 maximum displ.: 0.1093726 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 105 .............................. ........................................................................ 1 -190.0190054 -0.190019E+03 0.228E-02 1.33 0.0 T 2 -190.0190055 -0.183625E-06 0.137E-02 1.33 1.0 T 3 -190.0190052 0.325798E-06 0.161E-03 1.33 5.3 T 4 -190.0190056 -0.382359E-06 0.656E-04 1.33 13.0 T 5 -190.0190056 -0.266380E-07 0.338E-04 1.33 25.3 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.546 sec * total energy : -187.3129248 Eh change -0.3674980E-04 Eh gradient norm : 0.0020972 Eh/α predicted -0.2601728E-04 ( -29.20%) displ. norm : 0.3153262 α lambda -0.4787731E-04 maximum displ.: 0.1272060 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 106 .............................. ........................................................................ 1 -190.0188619 -0.190019E+03 0.238E-02 1.33 0.0 T 2 -190.0188622 -0.233227E-06 0.142E-02 1.33 1.0 T 3 -190.0188615 0.627098E-06 0.227E-03 1.33 3.8 T 4 -190.0188623 -0.720106E-06 0.697E-04 1.33 12.2 T 5 -190.0188623 -0.233729E-07 0.375E-04 1.33 22.8 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.545 sec * total energy : -187.3129607 Eh change -0.3589512E-04 Eh gradient norm : 0.0016808 Eh/α predicted -0.2632120E-04 ( -26.67%) displ. norm : 0.3538845 α lambda -0.4282338E-04 maximum displ.: 0.1529473 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 107 .............................. ........................................................................ 1 -190.0213720 -0.190021E+03 0.278E-02 1.33 0.0 T 2 -190.0213727 -0.731646E-06 0.167E-02 1.33 1.0 T 3 -190.0213711 0.162281E-05 0.372E-03 1.33 2.3 T 4 -190.0213729 -0.178936E-05 0.126E-03 1.33 6.8 T 5 -190.0213730 -0.998444E-07 0.629E-04 1.33 13.6 T 6 -190.0213730 0.902531E-09 0.296E-04 1.33 28.8 T SCC iter. ... 0 min, 0.245 sec gradient ... 0 min, 0.545 sec * total energy : -187.3129891 Eh change -0.2835841E-04 Eh gradient norm : 0.0025384 Eh/α predicted -0.2260392E-04 ( -20.29%) displ. norm : 0.2040491 α lambda -0.2847887E-04 maximum displ.: 0.0834979 α in ANC's #1, #2, #8, ... ........................................................................ .............................. CYCLE 108 .............................. ........................................................................ 1 -190.0195259 -0.190020E+03 0.141E-02 1.33 0.0 T 2 -190.0195261 -0.197647E-06 0.835E-03 1.33 1.0 T 3 -190.0195260 0.407779E-07 0.963E-04 1.33 8.9 T 4 -190.0195261 -0.551781E-07 0.504E-04 1.33 16.9 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.545 sec * total energy : -187.3130052 Eh change -0.1613364E-04 Eh gradient norm : 0.0022071 Eh/α predicted -0.1483755E-04 ( -8.03%) displ. norm : 0.0638221 α lambda -0.2132005E-04 maximum displ.: 0.0286127 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 109 .............................. ........................................................................ 1 -190.0196123 -0.190020E+03 0.599E-03 1.33 0.0 T 2 -190.0196124 -0.503242E-07 0.363E-03 1.33 2.4 T 3 -190.0196122 0.144950E-06 0.105E-03 1.33 8.2 T 4 -190.0196124 -0.156756E-06 0.386E-04 1.33 22.1 T 5 -190.0196124 -0.100243E-07 0.208E-04 1.33 41.2 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.545 sec * total energy : -187.3130227 Eh change -0.1751802E-04 Eh gradient norm : 0.0014825 Eh/α predicted -0.1070370E-04 ( -38.90%) displ. norm : 0.2332809 α lambda -0.3922798E-04 maximum displ.: 0.1085098 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 110 .............................. ........................................................................ 1 -190.0205376 -0.190021E+03 0.206E-02 1.33 0.0 T 2 -190.0205382 -0.519897E-06 0.124E-02 1.33 1.0 T 3 -190.0205371 0.107747E-05 0.309E-03 1.33 2.8 T 4 -190.0205383 -0.116997E-05 0.110E-03 1.33 7.7 T 5 -190.0205383 -0.830209E-07 0.576E-04 1.33 14.8 T 6 -190.0205383 -0.358574E-08 0.313E-04 1.33 27.3 T SCC iter. ... 0 min, 0.245 sec gradient ... 0 min, 0.545 sec * total energy : -187.3130501 Eh change -0.2734403E-04 Eh gradient norm : 0.0022221 Eh/α predicted -0.2009323E-04 ( -26.52%) displ. norm : 0.1112820 α lambda -0.1611447E-04 maximum displ.: 0.0535970 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 111 .............................. ........................................................................ 1 -190.0204802 -0.190020E+03 0.766E-03 1.33 0.0 T 2 -190.0204803 -0.193481E-07 0.461E-03 1.33 1.9 T 3 -190.0204802 0.480559E-07 0.661E-04 1.33 12.9 T 4 -190.0204803 -0.555333E-07 0.178E-04 1.33 48.0 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.546 sec * total energy : -187.3130648 Eh change -0.1470730E-04 Eh gradient norm : 0.0018629 Eh/α predicted -0.8160370E-05 ( -44.51%) displ. norm : 0.4524162 α lambda -0.5062981E-04 maximum displ.: 0.2188620 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 112 .............................. ........................................................................ 1 -190.0199502 -0.190020E+03 0.320E-02 1.33 0.0 T 2 -190.0199506 -0.452101E-06 0.193E-02 1.33 1.0 T 3 -190.0199494 0.121686E-05 0.305E-03 1.33 2.8 T 4 -190.0199508 -0.135306E-05 0.953E-04 1.33 9.0 T 5 -190.0199508 -0.556536E-07 0.494E-04 1.33 17.3 T 6 -190.0199508 -0.129785E-08 0.234E-04 1.33 36.5 T SCC iter. ... 0 min, 0.245 sec gradient ... 0 min, 0.545 sec * total energy : -187.3131151 Eh change -0.5038290E-04 Eh gradient norm : 0.0014551 Eh/α predicted -0.2762253E-04 ( -45.17%) displ. norm : 0.3594326 α lambda -0.2383372E-04 maximum displ.: 0.1803926 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 113 .............................. ........................................................................ 1 -190.0191932 -0.190019E+03 0.225E-02 1.33 0.0 T 2 -190.0191933 -0.135190E-06 0.135E-02 1.33 1.0 T 3 -190.0191932 0.144883E-06 0.136E-03 1.33 6.3 T 4 -190.0191934 -0.190925E-06 0.565E-04 1.33 15.1 T 5 -190.0191934 -0.108562E-07 0.280E-04 1.33 30.5 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.545 sec * total energy : -187.3131433 Eh change -0.2812913E-04 Eh gradient norm : 0.0015798 Eh/α predicted -0.1260238E-04 ( -55.20%) displ. norm : 0.3132766 α lambda -0.2289028E-04 maximum displ.: 0.1603941 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 114 .............................. ........................................................................ 1 -190.0198901 -0.190020E+03 0.197E-02 1.33 0.0 T 2 -190.0198903 -0.176970E-06 0.118E-02 1.33 1.0 T 3 -190.0198901 0.235926E-06 0.149E-03 1.33 5.8 T 4 -190.0198904 -0.274501E-06 0.631E-04 1.33 13.5 T 5 -190.0198904 -0.266974E-07 0.313E-04 1.33 27.3 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.545 sec * total energy : -187.3131688 Eh change -0.2552697E-04 Eh gradient norm : 0.0008576 Eh/α predicted -0.1194855E-04 ( -53.19%) displ. norm : 0.3161671 α lambda -0.1795441E-04 maximum displ.: 0.1663312 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 115 .............................. ........................................................................ 1 -190.0195767 -0.190020E+03 0.184E-02 1.33 0.0 T 2 -190.0195768 -0.172307E-06 0.110E-02 1.33 1.0 T 3 -190.0195767 0.187422E-06 0.141E-03 1.33 6.0 T 4 -190.0195769 -0.230736E-06 0.588E-04 1.33 14.5 T 5 -190.0195769 -0.204775E-07 0.300E-04 1.33 28.4 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.557 sec * total energy : -187.3131883 Eh change -0.1950438E-04 Eh gradient norm : 0.0012231 Eh/α predicted -0.9378571E-05 ( -51.92%) displ. norm : 0.2523964 α lambda -0.1696673E-04 maximum displ.: 0.1373524 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 116 .............................. ........................................................................ 1 -190.0198482 -0.190020E+03 0.153E-02 1.33 0.0 T 2 -190.0198483 -0.136693E-06 0.913E-03 1.33 1.0 T 3 -190.0198482 0.832866E-07 0.113E-03 1.33 7.6 T 4 -190.0198484 -0.117884E-06 0.467E-04 1.33 18.3 T 5 -190.0198484 -0.107832E-07 0.253E-04 1.33 33.8 T SCC iter. ... 0 min, 0.228 sec gradient ... 0 min, 0.580 sec * total energy : -187.3132083 Eh change -0.2000831E-04 Eh gradient norm : 0.0010476 Eh/α predicted -0.8724926E-05 ( -56.39%) displ. norm : 0.3029417 α lambda -0.2112615E-04 maximum displ.: 0.1678185 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 117 .............................. ........................................................................ 1 -190.0205559 -0.190021E+03 0.198E-02 1.33 0.0 T 2 -190.0205560 -0.142522E-06 0.117E-02 1.33 1.0 T 3 -190.0205558 0.216673E-06 0.165E-03 1.33 5.2 T 4 -190.0205561 -0.296851E-06 0.520E-04 1.33 16.4 T 5 -190.0205561 -0.303649E-08 0.278E-04 1.33 30.7 T SCC iter. ... 0 min, 0.217 sec gradient ... 0 min, 0.568 sec * total energy : -187.3132349 Eh change -0.2654754E-04 Eh gradient norm : 0.0011663 Eh/α predicted -0.1099661E-04 ( -58.58%) displ. norm : 0.4074296 α lambda -0.2935100E-04 maximum displ.: 0.2264252 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 118 .............................. ........................................................................ 1 -190.0200645 -0.190020E+03 0.275E-02 1.33 0.0 T 2 -190.0200648 -0.294374E-06 0.163E-02 1.33 1.0 T 3 -190.0200641 0.665141E-06 0.268E-03 1.33 3.2 T 4 -190.0200649 -0.838608E-06 0.717E-04 1.33 11.9 T 5 -190.0200649 -0.807671E-08 0.401E-04 1.33 21.3 T SCC iter. ... 0 min, 0.218 sec gradient ... 0 min, 0.572 sec * total energy : -187.3132688 Eh change -0.3397843E-04 Eh gradient norm : 0.0010446 Eh/α predicted -0.1576016E-04 ( -53.62%) displ. norm : 0.4031319 α lambda -0.2356891E-04 maximum displ.: 0.2282136 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 119 .............................. ........................................................................ 1 -190.0198688 -0.190020E+03 0.274E-02 1.33 0.0 T 2 -190.0198691 -0.347242E-06 0.163E-02 1.33 1.0 T 3 -190.0198680 0.111966E-05 0.337E-03 1.33 2.5 T 4 -190.0198693 -0.133290E-05 0.805E-04 1.33 10.6 T 5 -190.0198693 -0.105199E-07 0.450E-04 1.33 19.0 T 6 -190.0198693 -0.173142E-08 0.180E-04 1.33 47.4 T SCC iter. ... 0 min, 0.260 sec gradient ... 0 min, 0.573 sec * total energy : -187.3132950 Eh change -0.2612652E-04 Eh gradient norm : 0.0009961 Eh/α predicted -0.1263990E-04 ( -51.62%) displ. norm : 0.2603938 α lambda -0.1418298E-04 maximum displ.: 0.1514846 α in ANC's #1, #2, #3, ... ........................................................................ .............................. CYCLE 120 .............................. ........................................................................ 1 -190.0202785 -0.190020E+03 0.173E-02 1.33 0.0 T 2 -190.0202787 -0.181104E-06 0.103E-02 1.33 1.0 T 3 -190.0202780 0.669092E-06 0.252E-03 1.33 3.4 T 4 -190.0202788 -0.760434E-06 0.554E-04 1.33 15.4 T 5 -190.0202788 -0.103725E-07 0.310E-04 1.33 27.6 T SCC iter. ... 0 min, 0.224 sec gradient ... 0 min, 0.591 sec * total energy : -187.3133114 Eh change -0.1639209E-04 Eh gradient norm : 0.0008347 Eh/α predicted -0.7310167E-05 ( -55.40%) displ. norm : 0.2084923 α lambda -0.1294452E-04 maximum displ.: 0.1245176 α in ANC's #1, #2, #3, ... * RMSD in coord.: 0.5414537 α energy gain -0.9862076E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.000863368399827E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010019 0.010028 0.010064 0.010126 0.010159 0.010210 0.010290 0.010392 0.010417 0.010488 0.010508 Highest eigenvalues 2.135028 2.139840 2.174627 2.259774 2.259786 2.352042 ........................................................................ .............................. CYCLE 121 .............................. ........................................................................ 1 -190.0202036 -0.190020E+03 0.142E-02 1.33 0.0 T 2 -190.0202037 -0.131239E-06 0.850E-03 1.33 1.0 T 3 -190.0202031 0.611916E-06 0.241E-03 1.33 3.5 T 4 -190.0202038 -0.687129E-06 0.459E-04 1.33 18.6 T 5 -190.0202038 -0.636817E-08 0.246E-04 1.33 34.7 T SCC iter. ... 0 min, 0.221 sec gradient ... 0 min, 0.593 sec * total energy : -187.3133271 Eh change -0.1570651E-04 Eh gradient norm : 0.0006501 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0257059 α lambda -0.4803969E-05 maximum displ.: 0.0114287 α in ANC's #1, #53, #13, ... ........................................................................ .............................. CYCLE 122 .............................. ........................................................................ 1 -190.0199710 -0.190020E+03 0.344E-03 1.33 0.0 T 2 -190.0199711 -0.156396E-07 0.207E-03 1.33 4.1 T 3 -190.0199710 0.212260E-07 0.428E-04 1.33 19.9 T 4 -190.0199711 -0.224618E-07 0.173E-04 1.33 49.5 T SCC iter. ... 0 min, 0.179 sec gradient ... 0 min, 0.583 sec * total energy : -187.3133334 Eh change -0.6306108E-05 Eh gradient norm : 0.0003473 Eh/α predicted -0.2403060E-05 ( -61.89%) displ. norm : 0.1400057 α lambda -0.2042948E-04 maximum displ.: 0.0602252 α in ANC's #1, #13, #53, ... ........................................................................ .............................. CYCLE 123 .............................. ........................................................................ 1 -190.0195231 -0.190020E+03 0.165E-02 1.33 0.0 T 2 -190.0195234 -0.244127E-06 0.995E-03 1.33 1.0 T 3 -190.0195231 0.295645E-06 0.176E-03 1.33 4.8 T 4 -190.0195234 -0.330025E-06 0.786E-04 1.33 10.9 T 5 -190.0195235 -0.425772E-07 0.424E-04 1.33 20.2 T SCC iter. ... 0 min, 0.222 sec gradient ... 0 min, 0.576 sec * total energy : -187.3133529 Eh change -0.1956378E-04 Eh gradient norm : 0.0012245 Eh/α predicted -0.1030706E-04 ( -47.32%) displ. norm : 0.1078640 α lambda -0.9715305E-05 maximum displ.: 0.0506211 α in ANC's #1, #13, #53, ... ........................................................................ .............................. CYCLE 124 .............................. ........................................................................ 1 -190.0197929 -0.190020E+03 0.121E-02 1.33 0.0 T 2 -190.0197930 -0.831571E-07 0.727E-03 1.33 1.2 T 3 -190.0197929 0.119359E-06 0.120E-03 1.33 7.1 T 4 -190.0197930 -0.153581E-06 0.473E-04 1.33 18.1 T 5 -190.0197930 -0.566649E-08 0.266E-04 1.33 32.2 T SCC iter. ... 0 min, 0.218 sec gradient ... 0 min, 0.575 sec * total energy : -187.3133611 Eh change -0.8159188E-05 Eh gradient norm : 0.0011387 Eh/α predicted -0.4901395E-05 ( -39.93%) displ. norm : 0.0917415 α lambda -0.7984429E-05 maximum displ.: 0.0460780 α in ANC's #1, #13, #14, ... ........................................................................ .............................. CYCLE 125 .............................. ........................................................................ 1 -190.0201095 -0.190020E+03 0.890E-03 1.33 0.0 T 2 -190.0201096 -0.385772E-07 0.533E-03 1.33 1.6 T 3 -190.0201095 0.438643E-07 0.788E-04 1.33 10.8 T 4 -190.0201096 -0.610688E-07 0.299E-04 1.33 28.5 T SCC iter. ... 0 min, 0.175 sec gradient ... 0 min, 0.574 sec * total energy : -187.3133696 Eh change -0.8516684E-05 Eh gradient norm : 0.0006249 Eh/α predicted -0.4009723E-05 ( -52.92%) displ. norm : 0.1059587 α lambda -0.9128516E-05 maximum displ.: 0.0556915 α in ANC's #1, #13, #14, ... ........................................................................ .............................. CYCLE 126 .............................. ........................................................................ 1 -190.0203841 -0.190020E+03 0.821E-03 1.33 0.0 T 2 -190.0203842 -0.453908E-07 0.489E-03 1.33 1.7 T 3 -190.0203840 0.172127E-06 0.123E-03 1.33 7.0 T 4 -190.0203842 -0.192674E-06 0.270E-04 1.33 31.6 T 5 -190.0203842 -0.385680E-08 0.148E-04 1.33 57.6 T SCC iter. ... 0 min, 0.215 sec gradient ... 0 min, 0.575 sec * total energy : -187.3133806 Eh change -0.1097644E-04 Eh gradient norm : 0.0007107 Eh/α predicted -0.4694693E-05 ( -57.23%) displ. norm : 0.1761481 α lambda -0.1364289E-04 maximum displ.: 0.0925410 α in ANC's #1, #13, #14, ... ........................................................................ .............................. CYCLE 127 .............................. ........................................................................ 1 -190.0205613 -0.190021E+03 0.129E-02 1.33 0.0 T 2 -190.0205614 -0.104801E-06 0.773E-03 1.33 1.1 T 3 -190.0205611 0.337659E-06 0.182E-03 1.33 4.7 T 4 -190.0205614 -0.383155E-06 0.402E-04 1.33 21.2 T 5 -190.0205614 -0.554601E-08 0.231E-04 1.33 36.9 T SCC iter. ... 0 min, 0.211 sec gradient ... 0 min, 0.575 sec * total energy : -187.3133957 Eh change -0.1514193E-04 Eh gradient norm : 0.0013332 Eh/α predicted -0.6916377E-05 ( -54.32%) displ. norm : 0.2048873 α lambda -0.1302657E-04 maximum displ.: 0.1089011 α in ANC's #1, #13, #14, ... ........................................................................ .............................. CYCLE 128 .............................. ........................................................................ 1 -190.0203417 -0.190020E+03 0.142E-02 1.33 0.0 T 2 -190.0203418 -0.813360E-07 0.846E-03 1.33 1.0 T 3 -190.0203414 0.344600E-06 0.179E-03 1.33 4.8 T 4 -190.0203418 -0.389253E-06 0.412E-04 1.33 20.7 T 5 -190.0203418 -0.568824E-08 0.231E-04 1.33 37.1 T SCC iter. ... 0 min, 0.211 sec gradient ... 0 min, 0.576 sec * total energy : -187.3134102 Eh change -0.1445644E-04 Eh gradient norm : 0.0013422 Eh/α predicted -0.6635274E-05 ( -54.10%) displ. norm : 0.2099537 α lambda -0.1259357E-04 maximum displ.: 0.1138056 α in ANC's #1, #14, #2, ... ........................................................................ .............................. CYCLE 129 .............................. ........................................................................ 1 -190.0201055 -0.190020E+03 0.138E-02 1.33 0.0 T 2 -190.0201056 -0.118663E-06 0.828E-03 1.33 1.0 T 3 -190.0201051 0.453304E-06 0.201E-03 1.33 4.2 T 4 -190.0201056 -0.505129E-06 0.431E-04 1.33 19.8 T 5 -190.0201056 -0.103796E-07 0.210E-04 1.33 40.7 T SCC iter. ... 0 min, 0.218 sec gradient ... 0 min, 0.575 sec * total energy : -187.3134240 Eh change -0.1377534E-04 Eh gradient norm : 0.0009473 Eh/α predicted -0.6424573E-05 ( -53.36%) displ. norm : 0.1918870 α lambda -0.1213079E-04 maximum displ.: 0.1070497 α in ANC's #1, #2, #14, ... ........................................................................ .............................. CYCLE 130 .............................. ........................................................................ 1 -190.0201815 -0.190020E+03 0.123E-02 1.33 0.0 T 2 -190.0201816 -0.107017E-06 0.736E-03 1.33 1.2 T 3 -190.0201812 0.349322E-06 0.174E-03 1.33 4.9 T 4 -190.0201816 -0.387671E-06 0.383E-04 1.33 22.3 T 5 -190.0201816 -0.103126E-07 0.178E-04 1.33 47.9 T SCC iter. ... 0 min, 0.218 sec gradient ... 0 min, 0.574 sec * total energy : -187.3134371 Eh change -0.1313003E-04 Eh gradient norm : 0.0007443 Eh/α predicted -0.6175843E-05 ( -52.96%) displ. norm : 0.1652918 α lambda -0.1064282E-04 maximum displ.: 0.0948396 α in ANC's #1, #2, #14, ... ........................................................................ .............................. CYCLE 131 .............................. ........................................................................ 1 -190.0202359 -0.190020E+03 0.103E-02 1.33 0.0 T 2 -190.0202360 -0.111992E-06 0.616E-03 1.33 1.4 T 3 -190.0202359 0.153936E-06 0.132E-03 1.33 6.5 T 4 -190.0202361 -0.174141E-06 0.382E-04 1.33 22.4 T 5 -190.0202361 -0.933653E-08 0.199E-04 1.33 42.8 T SCC iter. ... 0 min, 0.212 sec gradient ... 0 min, 0.573 sec * total energy : -187.3134494 Eh change -0.1230287E-04 Eh gradient norm : 0.0009507 Eh/α predicted -0.5388552E-05 ( -56.20%) displ. norm : 0.1708775 α lambda -0.1108702E-04 maximum displ.: 0.0994605 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 132 .............................. ........................................................................ 1 -190.0202280 -0.190020E+03 0.107E-02 1.33 0.0 T 2 -190.0202280 -0.585572E-07 0.637E-03 1.33 1.3 T 3 -190.0202279 0.130673E-06 0.116E-03 1.33 7.4 T 4 -190.0202281 -0.153520E-06 0.364E-04 1.33 23.5 T 5 -190.0202281 -0.368428E-08 0.227E-04 1.33 37.6 T SCC iter. ... 0 min, 0.211 sec gradient ... 0 min, 0.573 sec * total energy : -187.3134626 Eh change -0.1324910E-04 Eh gradient norm : 0.0010557 Eh/α predicted -0.5617408E-05 ( -57.60%) displ. norm : 0.1795060 α lambda -0.1151940E-04 maximum displ.: 0.1059095 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 133 .............................. ........................................................................ 1 -190.0203934 -0.190020E+03 0.113E-02 1.33 0.0 T 2 -190.0203935 -0.673653E-07 0.674E-03 1.33 1.3 T 3 -190.0203933 0.129949E-06 0.117E-03 1.33 7.3 T 4 -190.0203935 -0.155590E-06 0.368E-04 1.33 23.2 T 5 -190.0203935 -0.457464E-08 0.217E-04 1.33 39.4 T SCC iter. ... 0 min, 0.215 sec gradient ... 0 min, 0.570 sec * total energy : -187.3134762 Eh change -0.1358376E-04 Eh gradient norm : 0.0008079 Eh/α predicted -0.5844771E-05 ( -56.97%) displ. norm : 0.1826875 α lambda -0.1070753E-04 maximum displ.: 0.1095134 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 134 .............................. ........................................................................ 1 -190.0203468 -0.190020E+03 0.116E-02 1.33 0.0 T 2 -190.0203469 -0.948639E-07 0.686E-03 1.33 1.2 T 3 -190.0203468 0.108004E-06 0.105E-03 1.33 8.1 T 4 -190.0203469 -0.132258E-06 0.342E-04 1.33 25.0 T 5 -190.0203469 -0.725640E-08 0.174E-04 1.33 49.1 T SCC iter. ... 0 min, 0.210 sec gradient ... 0 min, 0.571 sec * total energy : -187.3134893 Eh change -0.1308637E-04 Eh gradient norm : 0.0005732 Eh/α predicted -0.5434451E-05 ( -58.47%) displ. norm : 0.1840108 α lambda -0.1020943E-04 maximum displ.: 0.1120828 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 135 .............................. ........................................................................ 1 -190.0203699 -0.190020E+03 0.110E-02 1.33 0.0 T 2 -190.0203700 -0.863301E-07 0.650E-03 1.33 1.3 T 3 -190.0203700 0.353219E-07 0.686E-04 1.33 12.5 T 4 -190.0203700 -0.500010E-07 0.280E-04 1.33 30.5 T SCC iter. ... 0 min, 0.169 sec gradient ... 0 min, 0.545 sec * total energy : -187.3135022 Eh change -0.1286046E-04 Eh gradient norm : 0.0006514 Eh/α predicted -0.5185084E-05 ( -59.68%) displ. norm : 0.1875119 α lambda -0.1011534E-04 maximum displ.: 0.1157679 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 136 .............................. ........................................................................ 1 -190.0203650 -0.190020E+03 0.113E-02 1.33 0.0 T 2 -190.0203651 -0.607193E-07 0.671E-03 1.33 1.3 T 3 -190.0203650 0.980668E-07 0.917E-04 1.33 9.3 T 4 -190.0203651 -0.112352E-06 0.337E-04 1.33 25.4 T SCC iter. ... 0 min, 0.169 sec gradient ... 0 min, 0.545 sec * total energy : -187.3135150 Eh change -0.1281861E-04 Eh gradient norm : 0.0007592 Eh/α predicted -0.5138243E-05 ( -59.92%) displ. norm : 0.1920921 α lambda -0.1024154E-04 maximum displ.: 0.1198687 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 137 .............................. ........................................................................ 1 -190.0202546 -0.190020E+03 0.115E-02 1.33 0.0 T 2 -190.0202547 -0.406376E-07 0.687E-03 1.33 1.2 T 3 -190.0202544 0.240749E-06 0.137E-03 1.33 6.3 T 4 -190.0202547 -0.267014E-06 0.333E-04 1.33 25.7 T 5 -190.0202547 -0.461458E-08 0.183E-04 1.33 46.6 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.546 sec * total energy : -187.3135280 Eh change -0.1302906E-04 Eh gradient norm : 0.0007286 Eh/α predicted -0.5207272E-05 ( -60.03%) displ. norm : 0.1984182 α lambda -0.1098035E-04 maximum displ.: 0.1252002 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 138 .............................. ........................................................................ 1 -190.0202920 -0.190020E+03 0.124E-02 1.33 0.0 T 2 -190.0202920 -0.540384E-07 0.742E-03 1.33 1.2 T 3 -190.0202918 0.250814E-06 0.147E-03 1.33 5.8 T 4 -190.0202921 -0.278667E-06 0.353E-04 1.33 24.2 T 5 -190.0202921 -0.558651E-08 0.195E-04 1.33 43.8 T SCC iter. ... 0 min, 0.216 sec gradient ... 0 min, 0.546 sec * total energy : -187.3135418 Eh change -0.1381475E-04 Eh gradient norm : 0.0006304 Eh/α predicted -0.5587685E-05 ( -59.55%) displ. norm : 0.2239223 α lambda -0.1240144E-04 maximum displ.: 0.1418719 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 139 .............................. ........................................................................ 1 -190.0201475 -0.190020E+03 0.148E-02 1.33 0.0 T 2 -190.0201475 -0.868591E-07 0.885E-03 1.33 1.0 T 3 -190.0201474 0.156986E-06 0.126E-03 1.33 6.8 T 4 -190.0201476 -0.180704E-06 0.412E-04 1.33 20.7 T 5 -190.0201476 -0.948836E-08 0.200E-04 1.33 42.7 T SCC iter. ... 0 min, 0.218 sec gradient ... 0 min, 0.547 sec * total energy : -187.3135576 Eh change -0.1578241E-04 Eh gradient norm : 0.0006084 Eh/α predicted -0.6342137E-05 ( -59.82%) displ. norm : 0.2616852 α lambda -0.1412257E-04 maximum displ.: 0.1669267 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 140 .............................. ........................................................................ 1 -190.0202841 -0.190020E+03 0.172E-02 1.33 0.0 T 2 -190.0202842 -0.115308E-06 0.103E-02 1.33 1.0 T 3 -190.0202842 0.807276E-07 0.105E-03 1.33 8.2 T 4 -190.0202843 -0.106073E-06 0.469E-04 1.33 18.2 T 5 -190.0202843 -0.124533E-07 0.217E-04 1.33 39.3 T SCC iter. ... 0 min, 0.217 sec gradient ... 0 min, 0.548 sec * total energy : -187.3135755 Eh change -0.1792410E-04 Eh gradient norm : 0.0007060 Eh/α predicted -0.7279411E-05 ( -59.39%) displ. norm : 0.2702832 α lambda -0.1406291E-04 maximum displ.: 0.1732705 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 141 .............................. ........................................................................ 1 -190.0201816 -0.190020E+03 0.179E-02 1.33 0.0 T 2 -190.0201817 -0.990463E-07 0.108E-02 1.33 1.0 T 3 -190.0201817 0.134757E-07 0.783E-04 1.33 10.9 T 4 -190.0201817 -0.389581E-07 0.447E-04 1.33 19.1 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.548 sec * total energy : -187.3135931 Eh change -0.1751781E-04 Eh gradient norm : 0.0006755 Eh/α predicted -0.7264646E-05 ( -58.53%) displ. norm : 0.2738618 α lambda -0.1318111E-04 maximum displ.: 0.1765504 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 142 .............................. ........................................................................ 1 -190.0203367 -0.190020E+03 0.175E-02 1.33 0.0 T 2 -190.0203368 -0.804528E-07 0.105E-02 1.33 1.0 T 3 -190.0203366 0.161748E-06 0.126E-03 1.33 6.8 T 4 -190.0203368 -0.195590E-06 0.479E-04 1.33 17.8 T 5 -190.0203368 -0.879194E-08 0.240E-04 1.33 35.6 T SCC iter. ... 0 min, 0.207 sec gradient ... 0 min, 0.548 sec * total energy : -187.3136102 Eh change -0.1711081E-04 Eh gradient norm : 0.0006164 Eh/α predicted -0.6812861E-05 ( -60.18%) displ. norm : 0.2780653 α lambda -0.1265893E-04 maximum displ.: 0.1797066 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 143 .............................. ........................................................................ 1 -190.0203597 -0.190020E+03 0.174E-02 1.33 0.0 T 2 -190.0203598 -0.756373E-07 0.105E-02 1.33 1.0 T 3 -190.0203597 0.887217E-07 0.107E-03 1.33 8.0 T 4 -190.0203598 -0.119231E-06 0.457E-04 1.33 18.7 T 5 -190.0203598 -0.566456E-08 0.241E-04 1.33 35.5 T SCC iter. ... 0 min, 0.207 sec gradient ... 0 min, 0.546 sec * total energy : -187.3136267 Eh change -0.1648122E-04 Eh gradient norm : 0.0005140 Eh/α predicted -0.6549152E-05 ( -60.26%) displ. norm : 0.2801464 α lambda -0.1211172E-04 maximum displ.: 0.1813855 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 144 .............................. ........................................................................ 1 -190.0204390 -0.190020E+03 0.168E-02 1.33 0.0 T 2 -190.0204390 -0.649820E-07 0.101E-02 1.33 1.0 T 3 -190.0204390 0.413654E-07 0.832E-04 1.33 10.3 T 4 -190.0204391 -0.670192E-07 0.406E-04 1.33 21.0 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.545 sec * total energy : -187.3136430 Eh change -0.1630884E-04 Eh gradient norm : 0.0005774 Eh/α predicted -0.6268678E-05 ( -61.56%) displ. norm : 0.2847408 α lambda -0.1281255E-04 maximum displ.: 0.1845394 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 145 .............................. ........................................................................ 1 -190.0204909 -0.190020E+03 0.166E-02 1.33 0.0 T 2 -190.0204909 -0.541395E-07 0.995E-03 1.33 1.0 T 3 -190.0204909 0.515715E-07 0.813E-04 1.33 10.5 T 4 -190.0204909 -0.736187E-07 0.394E-04 1.33 21.7 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.545 sec * total energy : -187.3136602 Eh change -0.1726859E-04 Eh gradient norm : 0.0005701 Eh/α predicted -0.6639169E-05 ( -61.55%) displ. norm : 0.3310385 α lambda -0.1530476E-04 maximum displ.: 0.2140898 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 146 .............................. ........................................................................ 1 -190.0205045 -0.190021E+03 0.192E-02 1.33 0.0 T 2 -190.0205045 -0.642552E-07 0.115E-02 1.33 1.0 T 3 -190.0205044 0.153012E-06 0.115E-03 1.33 7.4 T 4 -190.0205046 -0.186698E-06 0.448E-04 1.33 19.1 T 5 -190.0205046 -0.542229E-08 0.201E-04 1.33 42.5 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.545 sec * total energy : -187.3136815 Eh change -0.2126910E-04 Eh gradient norm : 0.0006407 Eh/α predicted -0.8027012E-05 ( -62.26%) displ. norm : 0.4364877 α lambda -0.2072944E-04 maximum displ.: 0.2817680 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 147 .............................. ........................................................................ 1 -190.0202881 -0.190020E+03 0.254E-02 1.33 0.0 T 2 -190.0202882 -0.124576E-06 0.152E-02 1.33 1.0 T 3 -190.0202880 0.238045E-06 0.157E-03 1.33 5.4 T 4 -190.0202883 -0.302644E-06 0.569E-04 1.33 15.0 T 5 -190.0202883 -0.503329E-08 0.292E-04 1.33 29.2 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.545 sec * total energy : -187.3137101 Eh change -0.2861556E-04 Eh gradient norm : 0.0006587 Eh/α predicted -0.1124312E-04 ( -60.71%) displ. norm : 0.5651604 α lambda -0.2670810E-04 maximum displ.: 0.3649586 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 148 .............................. ........................................................................ 1 -190.0202249 -0.190020E+03 0.331E-02 1.33 0.0 T 2 -190.0202252 -0.209333E-06 0.197E-02 1.33 1.0 T 3 -190.0202248 0.380806E-06 0.207E-03 1.33 4.1 T 4 -190.0202253 -0.496466E-06 0.716E-04 1.33 11.9 T 5 -190.0202253 -0.571669E-08 0.359E-04 1.33 23.8 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.545 sec * total energy : -187.3137465 Eh change -0.3642945E-04 Eh gradient norm : 0.0007282 Eh/α predicted -0.1525076E-04 ( -58.14%) displ. norm : 0.5729846 α lambda -0.2714421E-04 maximum displ.: 0.3708871 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 149 .............................. ........................................................................ 1 -190.0197984 -0.190020E+03 0.344E-02 1.33 0.0 T 2 -190.0197987 -0.259859E-06 0.205E-02 1.33 1.0 T 3 -190.0197982 0.441911E-06 0.231E-03 1.33 3.7 T 4 -190.0197988 -0.580199E-06 0.749E-04 1.33 11.4 T 5 -190.0197988 -0.824247E-08 0.352E-04 1.33 24.3 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.545 sec * total energy : -187.3137834 Eh change -0.3688646E-04 Eh gradient norm : 0.0010697 Eh/α predicted -0.1555589E-04 ( -57.83%) displ. norm : 0.6991934 α lambda -0.3454752E-04 maximum displ.: 0.4534615 α in ANC's #1, #2, #6, ... ........................................................................ .............................. CYCLE 150 .............................. ........................................................................ 1 -190.0197569 -0.190020E+03 0.412E-02 1.33 0.0 T 2 -190.0197573 -0.368796E-06 0.245E-02 1.33 1.0 T 3 -190.0197565 0.817328E-06 0.306E-03 1.33 2.8 T 4 -190.0197575 -0.103820E-05 0.907E-04 1.33 9.4 T 5 -190.0197575 -0.113315E-07 0.443E-04 1.33 19.3 T 6 -190.0197575 -0.350821E-08 0.125E-04 1.33 68.4 T SCC iter. ... 0 min, 0.245 sec gradient ... 0 min, 0.545 sec * total energy : -187.3138312 Eh change -0.4780438E-04 Eh gradient norm : 0.0011323 Eh/α predicted -0.2102740E-04 ( -56.01%) displ. norm : 0.7957809 α lambda -0.4154027E-04 maximum displ.: 0.5174607 α in ANC's #1, #2, #4, ... * RMSD in coord.: 0.6317490 α energy gain -0.5198762E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.000995478390870E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010022 0.010032 0.010061 0.010122 0.010152 0.010193 0.010292 0.010385 0.010414 0.010482 0.010515 Highest eigenvalues 2.135124 2.139312 2.175772 2.258227 2.261789 2.351354 ........................................................................ .............................. CYCLE 151 .............................. ........................................................................ 1 -190.0195498 -0.190020E+03 0.472E-02 1.33 0.0 T 2 -190.0195502 -0.480072E-06 0.281E-02 1.33 1.0 T 3 -190.0195491 0.108757E-05 0.351E-03 1.33 2.4 T 4 -190.0195505 -0.138212E-05 0.102E-03 1.33 8.4 T 5 -190.0195505 -0.114890E-07 0.488E-04 1.33 17.5 T 6 -190.0195505 -0.337474E-08 0.174E-04 1.33 49.0 T SCC iter. ... 0 min, 0.246 sec gradient ... 0 min, 0.545 sec * total energy : -187.3138893 Eh change -0.5801955E-04 Eh gradient norm : 0.0012343 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0389652 α lambda -0.1230568E-04 maximum displ.: 0.0124118 α in ANC's #15, #53, #10, ... ........................................................................ .............................. CYCLE 152 .............................. ........................................................................ 1 -190.0209877 -0.190021E+03 0.450E-03 1.33 0.0 T 2 -190.0209878 -0.483964E-07 0.264E-03 1.33 3.2 T 3 -190.0209877 0.720283E-07 0.825E-04 1.33 10.4 T 4 -190.0209878 -0.767052E-07 0.260E-04 1.33 32.9 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.544 sec * total energy : -187.3139039 Eh change -0.1468344E-04 Eh gradient norm : 0.0005348 Eh/α predicted -0.6158117E-05 ( -58.06%) displ. norm : 0.1360322 α lambda -0.2796016E-04 maximum displ.: 0.0451240 α in ANC's #15, #10, #53, ... ........................................................................ .............................. CYCLE 153 .............................. ........................................................................ 1 -190.0223512 -0.190022E+03 0.130E-02 1.34 0.0 T 2 -190.0223513 -0.125606E-06 0.769E-03 1.34 1.1 T 3 -190.0223508 0.465623E-06 0.199E-03 1.33 4.3 T 4 -190.0223513 -0.513981E-06 0.476E-04 1.34 18.0 T 5 -190.0223514 -0.203573E-07 0.219E-04 1.34 39.1 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.544 sec * total energy : -187.3139315 Eh change -0.2759855E-04 Eh gradient norm : 0.0013932 Eh/α predicted -0.1410374E-04 ( -48.90%) displ. norm : 0.1321958 α lambda -0.1716574E-04 maximum displ.: 0.0459931 α in ANC's #10, #15, #1, ... ........................................................................ .............................. CYCLE 154 .............................. ........................................................................ 1 -190.0217081 -0.190022E+03 0.120E-02 1.34 0.0 T 2 -190.0217082 -0.687982E-07 0.715E-03 1.34 1.2 T 3 -190.0217080 0.211050E-06 0.141E-03 1.34 6.0 T 4 -190.0217082 -0.246268E-06 0.307E-04 1.34 27.8 T 5 -190.0217082 -0.391779E-08 0.168E-04 1.34 50.8 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.544 sec * total energy : -187.3139447 Eh change -0.1316031E-04 Eh gradient norm : 0.0012298 Eh/α predicted -0.8658575E-05 ( -34.21%) displ. norm : 0.0908439 α lambda -0.1131195E-04 maximum displ.: 0.0360744 α in ANC's #10, #1, #15, ... ........................................................................ .............................. CYCLE 155 .............................. ........................................................................ 1 -190.0210857 -0.190021E+03 0.804E-03 1.34 0.0 T 2 -190.0210858 -0.383745E-07 0.478E-03 1.33 1.8 T 3 -190.0210856 0.197948E-06 0.129E-03 1.34 6.6 T 4 -190.0210858 -0.221436E-06 0.212E-04 1.33 40.3 T 5 -190.0210858 -0.231921E-08 0.115E-04 1.33 74.4 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.543 sec * total energy : -187.3139551 Eh change -0.1038770E-04 Eh gradient norm : 0.0006442 Eh/α predicted -0.5676871E-05 ( -45.35%) displ. norm : 0.0705195 α lambda -0.8385708E-05 maximum displ.: 0.0314319 α in ANC's #10, #1, #4, ... ........................................................................ .............................. CYCLE 156 .............................. ........................................................................ 1 -190.0207099 -0.190021E+03 0.636E-03 1.33 0.0 T 2 -190.0207099 -0.358966E-07 0.374E-03 1.33 2.3 T 3 -190.0207097 0.198954E-06 0.131E-03 1.33 6.5 T 4 -190.0207099 -0.220793E-06 0.230E-04 1.33 37.1 T 5 -190.0207099 -0.425646E-08 0.110E-04 1.33 77.3 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.543 sec * total energy : -187.3139652 Eh change -0.1012776E-04 Eh gradient norm : 0.0006397 Eh/α predicted -0.4203455E-05 ( -58.50%) displ. norm : 0.1549929 α lambda -0.1638554E-04 maximum displ.: 0.0701404 α in ANC's #10, #1, #4, ... ........................................................................ .............................. CYCLE 157 .............................. ........................................................................ 1 -190.0199661 -0.190020E+03 0.140E-02 1.33 0.0 T 2 -190.0199662 -0.139240E-06 0.826E-03 1.33 1.0 T 3 -190.0199654 0.894907E-06 0.284E-03 1.33 3.0 T 4 -190.0199664 -0.100175E-05 0.493E-04 1.33 17.3 T 5 -190.0199664 -0.142554E-07 0.275E-04 1.33 31.1 T 6 -190.0199664 -0.144277E-08 0.152E-04 1.33 56.1 T SCC iter. ... 0 min, 0.244 sec gradient ... 0 min, 0.543 sec * total energy : -187.3139825 Eh change -0.1724888E-04 Eh gradient norm : 0.0010661 Eh/α predicted -0.8281538E-05 ( -51.99%) displ. norm : 0.1644784 α lambda -0.1267604E-04 maximum displ.: 0.0767347 α in ANC's #10, #1, #4, ... ........................................................................ .............................. CYCLE 158 .............................. ........................................................................ 1 -190.0198851 -0.190020E+03 0.143E-02 1.33 0.0 T 2 -190.0198852 -0.100014E-06 0.849E-03 1.33 1.0 T 3 -190.0198849 0.323759E-06 0.182E-03 1.33 4.7 T 4 -190.0198853 -0.384550E-06 0.387E-04 1.33 22.1 T 5 -190.0198853 -0.368877E-08 0.241E-04 1.33 35.5 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.542 sec * total energy : -187.3139970 Eh change -0.1451336E-04 Eh gradient norm : 0.0011121 Eh/α predicted -0.6415668E-05 ( -55.79%) displ. norm : 0.2263952 α lambda -0.1661072E-04 maximum displ.: 0.1064889 α in ANC's #10, #1, #4, ... ........................................................................ .............................. CYCLE 159 .............................. ........................................................................ 1 -190.0201410 -0.190020E+03 0.190E-02 1.33 0.0 T 2 -190.0201412 -0.147783E-06 0.113E-02 1.33 1.0 T 3 -190.0201407 0.450590E-06 0.214E-03 1.33 4.0 T 4 -190.0201412 -0.542104E-06 0.465E-04 1.33 18.4 T 5 -190.0201412 -0.479560E-08 0.276E-04 1.33 31.0 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.544 sec * total energy : -187.3140168 Eh change -0.1983572E-04 Eh gradient norm : 0.0009697 Eh/α predicted -0.8496752E-05 ( -57.16%) displ. norm : 0.3282981 α lambda -0.2394373E-04 maximum displ.: 0.1549168 α in ANC's #10, #1, #4, ... ........................................................................ .............................. CYCLE 160 .............................. ........................................................................ 1 -190.0204463 -0.190020E+03 0.263E-02 1.34 0.0 T 2 -190.0204465 -0.284079E-06 0.156E-02 1.34 1.0 T 3 -190.0204453 0.122774E-05 0.344E-03 1.34 2.5 T 4 -190.0204467 -0.143373E-05 0.651E-04 1.34 13.1 T 5 -190.0204468 -0.912908E-08 0.398E-04 1.34 21.5 T 6 -190.0204468 -0.219708E-08 0.192E-04 1.34 44.6 T SCC iter. ... 0 min, 0.244 sec gradient ... 0 min, 0.543 sec * total energy : -187.3140431 Eh change -0.2624649E-04 Eh gradient norm : 0.0012019 Eh/α predicted -0.1254989E-04 ( -52.18%) displ. norm : 0.3369793 α lambda -0.2402032E-04 maximum displ.: 0.1613100 α in ANC's #1, #10, #4, ... ........................................................................ .............................. CYCLE 161 .............................. ........................................................................ 1 -190.0205776 -0.190021E+03 0.259E-02 1.34 0.0 T 2 -190.0205778 -0.256398E-06 0.153E-02 1.34 1.0 T 3 -190.0205765 0.130640E-05 0.336E-03 1.34 2.5 T 4 -190.0205780 -0.148121E-05 0.668E-04 1.34 12.8 T 5 -190.0205780 -0.195276E-07 0.399E-04 1.34 21.4 T 6 -190.0205780 -0.210719E-08 0.204E-04 1.34 41.9 T SCC iter. ... 0 min, 0.243 sec gradient ... 0 min, 0.542 sec * total energy : -187.3140689 Eh change -0.2587390E-04 Eh gradient norm : 0.0012988 Eh/α predicted -0.1261947E-04 ( -51.23%) displ. norm : 0.3417256 α lambda -0.2276950E-04 maximum displ.: 0.1672162 α in ANC's #1, #10, #4, ... ........................................................................ .............................. CYCLE 162 .............................. ........................................................................ 1 -190.0208634 -0.190021E+03 0.259E-02 1.34 0.0 T 2 -190.0208636 -0.234898E-06 0.154E-02 1.34 1.0 T 3 -190.0208630 0.612941E-06 0.250E-03 1.34 3.4 T 4 -190.0208637 -0.727179E-06 0.687E-04 1.34 12.4 T 5 -190.0208637 -0.132404E-07 0.413E-04 1.34 20.7 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.543 sec * total energy : -187.3140953 Eh change -0.2634380E-04 Eh gradient norm : 0.0012147 Eh/α predicted -0.1197722E-04 ( -54.53%) displ. norm : 0.3536233 α lambda -0.2394917E-04 maximum displ.: 0.1761807 α in ANC's #1, #10, #4, ... ........................................................................ .............................. CYCLE 163 .............................. ........................................................................ 1 -190.0207665 -0.190021E+03 0.281E-02 1.34 0.0 T 2 -190.0207667 -0.212959E-06 0.167E-02 1.34 1.0 T 3 -190.0207662 0.551077E-06 0.237E-03 1.34 3.6 T 4 -190.0207668 -0.666884E-06 0.699E-04 1.34 12.2 T 5 -190.0207668 -0.948037E-08 0.390E-04 1.34 21.9 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.543 sec * total energy : -187.3141230 Eh change -0.2775498E-04 Eh gradient norm : 0.0009861 Eh/α predicted -0.1264419E-04 ( -54.44%) displ. norm : 0.3743170 α lambda -0.2689954E-04 maximum displ.: 0.1892675 α in ANC's #1, #10, #4, ... ........................................................................ .............................. CYCLE 164 .............................. ........................................................................ 1 -190.0206713 -0.190021E+03 0.320E-02 1.34 0.0 T 2 -190.0206716 -0.251677E-06 0.191E-02 1.34 1.0 T 3 -190.0206714 0.192276E-06 0.169E-03 1.34 5.1 T 4 -190.0206717 -0.276982E-06 0.792E-04 1.34 10.8 T 5 -190.0206717 -0.222094E-07 0.423E-04 1.34 20.2 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.542 sec * total energy : -187.3141540 Eh change -0.3094998E-04 Eh gradient norm : 0.0010990 Eh/α predicted -0.1428968E-04 ( -53.83%) displ. norm : 0.4264336 α lambda -0.2833569E-04 maximum displ.: 0.2173628 α in ANC's #1, #10, #4, ... ........................................................................ .............................. CYCLE 165 .............................. ........................................................................ 1 -190.0200929 -0.190020E+03 0.368E-02 1.34 0.0 T 2 -190.0200932 -0.306220E-06 0.220E-02 1.34 1.0 T 3 -190.0200927 0.546402E-06 0.242E-03 1.34 3.5 T 4 -190.0200933 -0.690730E-06 0.863E-04 1.34 9.9 T 5 -190.0200934 -0.181263E-07 0.474E-04 1.34 18.0 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.546 sec * total energy : -187.3141875 Eh change -0.3350525E-04 Eh gradient norm : 0.0012194 Eh/α predicted -0.1531450E-04 ( -54.29%) displ. norm : 0.4335955 α lambda -0.3147986E-04 maximum displ.: 0.2233225 α in ANC's #1, #10, #4, ... ........................................................................ .............................. CYCLE 166 .............................. ........................................................................ 1 -190.0204327 -0.190020E+03 0.371E-02 1.34 0.0 T 2 -190.0204331 -0.376497E-06 0.221E-02 1.33 1.0 T 3 -190.0204327 0.372564E-06 0.231E-03 1.34 3.7 T 4 -190.0204333 -0.526282E-06 0.911E-04 1.33 9.4 T 5 -190.0204333 -0.180119E-07 0.529E-04 1.33 16.1 T SCC iter. ... 0 min, 0.229 sec gradient ... 0 min, 0.576 sec * total energy : -187.3142226 Eh change -0.3512154E-04 Eh gradient norm : 0.0017137 Eh/α predicted -0.1705712E-04 ( -51.43%) displ. norm : 0.5010415 α lambda -0.3273657E-04 maximum displ.: 0.2598966 α in ANC's #1, #10, #4, ... ........................................................................ .............................. CYCLE 167 .............................. ........................................................................ 1 -190.0191688 -0.190019E+03 0.387E-02 1.33 0.0 T 2 -190.0191693 -0.586057E-06 0.230E-02 1.33 1.0 T 3 -190.0191690 0.361668E-06 0.246E-03 1.33 3.5 T 4 -190.0191695 -0.534223E-06 0.977E-04 1.33 8.7 T 5 -190.0191695 -0.377242E-07 0.523E-04 1.33 16.3 T SCC iter. ... 0 min, 0.224 sec gradient ... 0 min, 0.566 sec * total energy : -187.3142541 Eh change -0.3154383E-04 Eh gradient norm : 0.0017843 Eh/α predicted -0.1819611E-04 ( -42.31%) displ. norm : 0.3665239 α lambda -0.3576756E-04 maximum displ.: 0.1914062 α in ANC's #1, #4, #10, ... ........................................................................ .............................. CYCLE 168 .............................. ........................................................................ 1 -190.0209711 -0.190021E+03 0.264E-02 1.33 0.0 T 2 -190.0209715 -0.391495E-06 0.157E-02 1.33 1.0 T 3 -190.0209711 0.422884E-06 0.212E-03 1.33 4.0 T 4 -190.0209716 -0.517027E-06 0.878E-04 1.34 9.7 T 5 -190.0209716 -0.454619E-07 0.488E-04 1.33 17.5 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.548 sec * total energy : -187.3142877 Eh change -0.3350433E-04 Eh gradient norm : 0.0015091 Eh/α predicted -0.1895573E-04 ( -43.42%) displ. norm : 0.3765527 α lambda -0.2629412E-04 maximum displ.: 0.1985613 α in ANC's #1, #4, #10, ... ........................................................................ .............................. CYCLE 169 .............................. ........................................................................ 1 -190.0204327 -0.190020E+03 0.256E-02 1.33 0.0 T 2 -190.0204330 -0.231985E-06 0.152E-02 1.34 1.0 T 3 -190.0204318 0.120599E-05 0.327E-03 1.33 2.6 T 4 -190.0204331 -0.138567E-05 0.579E-04 1.34 14.8 T 5 -190.0204332 -0.800190E-08 0.337E-04 1.34 25.3 T 6 -190.0204332 -0.774492E-09 0.179E-04 1.34 47.7 T SCC iter. ... 0 min, 0.257 sec gradient ... 0 min, 0.550 sec * total energy : -187.3143178 Eh change -0.3012007E-04 Eh gradient norm : 0.0015195 Eh/α predicted -0.1397732E-04 ( -53.59%) displ. norm : 0.3863211 α lambda -0.3511620E-04 maximum displ.: 0.2058217 α in ANC's #1, #4, #10, ... ........................................................................ .............................. CYCLE 170 .............................. ........................................................................ 1 -190.0217951 -0.190022E+03 0.253E-02 1.34 0.0 T 2 -190.0217954 -0.350262E-06 0.149E-02 1.34 1.0 T 3 -190.0217938 0.168055E-05 0.365E-03 1.33 2.3 T 4 -190.0217956 -0.186947E-05 0.734E-04 1.34 11.6 T 5 -190.0217957 -0.429577E-07 0.367E-04 1.34 23.3 T 6 -190.0217957 -0.227504E-08 0.210E-04 1.34 40.7 T SCC iter. ... 0 min, 0.246 sec gradient ... 0 min, 0.554 sec * total energy : -187.3143518 Eh change -0.3407688E-04 Eh gradient norm : 0.0017537 Eh/α predicted -0.1872599E-04 ( -45.05%) displ. norm : 0.5049497 α lambda -0.3527643E-04 maximum displ.: 0.2640272 α in ANC's #1, #4, #10, ... ........................................................................ .............................. CYCLE 171 .............................. ........................................................................ 1 -190.0191672 -0.190019E+03 0.349E-02 1.34 0.0 T 2 -190.0191677 -0.516210E-06 0.206E-02 1.34 1.0 T 3 -190.0191662 0.150074E-05 0.372E-03 1.34 2.3 T 4 -190.0191680 -0.173697E-05 0.816E-04 1.34 10.5 T 5 -190.0191680 -0.344640E-07 0.455E-04 1.34 18.8 T 6 -190.0191680 -0.358594E-08 0.259E-04 1.34 33.0 T SCC iter. ... 0 min, 0.260 sec gradient ... 0 min, 0.587 sec * total energy : -187.3143820 Eh change -0.3019591E-04 Eh gradient norm : 0.0022474 Eh/α predicted -0.1963757E-04 ( -34.97%) displ. norm : 0.1698587 α lambda -0.2433783E-04 maximum displ.: 0.0915356 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 172 .............................. ........................................................................ 1 -190.0197884 -0.190020E+03 0.116E-02 1.34 0.0 T 2 -190.0197884 -0.474726E-07 0.691E-03 1.34 1.2 T 3 -190.0197883 0.606048E-07 0.836E-04 1.34 10.2 T 4 -190.0197884 -0.755203E-07 0.290E-04 1.34 29.5 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.553 sec * total energy : -187.3144035 Eh change -0.2140783E-04 Eh gradient norm : 0.0018131 Eh/α predicted -0.1252135E-04 ( -41.51%) displ. norm : 0.5400953 α lambda -0.5836747E-04 maximum displ.: 0.2874293 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 173 .............................. ........................................................................ 1 -190.0219910 -0.190022E+03 0.386E-02 1.34 0.0 T 2 -190.0219915 -0.525131E-06 0.232E-02 1.33 1.0 T 3 -190.0219898 0.169908E-05 0.370E-03 1.34 2.3 T 4 -190.0219917 -0.185804E-05 0.110E-03 1.33 7.7 T 5 -190.0219918 -0.768965E-07 0.605E-04 1.34 14.1 T 6 -190.0219918 -0.100479E-07 0.295E-04 1.33 29.0 T SCC iter. ... 0 min, 0.261 sec gradient ... 0 min, 0.551 sec * total energy : -187.3144619 Eh change -0.5843936E-04 Eh gradient norm : 0.0022466 Eh/α predicted -0.3297145E-04 ( -43.58%) displ. norm : 0.4006653 α lambda -0.3767186E-04 maximum displ.: 0.2158723 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 174 .............................. ........................................................................ 1 -190.0209810 -0.190021E+03 0.277E-02 1.33 0.0 T 2 -190.0209812 -0.164871E-06 0.165E-02 1.33 1.0 T 3 -190.0209804 0.755869E-06 0.260E-03 1.33 3.3 T 4 -190.0209813 -0.857774E-06 0.576E-04 1.33 14.8 T 5 -190.0209813 -0.907221E-08 0.329E-04 1.33 25.9 T SCC iter. ... 0 min, 0.219 sec gradient ... 0 min, 0.565 sec * total energy : -187.3144956 Eh change -0.3370504E-04 Eh gradient norm : 0.0021546 Eh/α predicted -0.2186172E-04 ( -35.14%) displ. norm : 0.4530040 α lambda -0.5215816E-04 maximum displ.: 0.2444263 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 175 .............................. ........................................................................ 1 -190.0202696 -0.190020E+03 0.311E-02 1.33 0.0 T 2 -190.0202698 -0.190668E-06 0.186E-02 1.33 1.0 T 3 -190.0202693 0.459548E-06 0.213E-03 1.33 4.0 T 4 -190.0202699 -0.551198E-06 0.648E-04 1.33 13.2 T 5 -190.0202699 -0.111565E-07 0.360E-04 1.33 23.8 T SCC iter. ... 0 min, 0.219 sec gradient ... 0 min, 0.556 sec * total energy : -187.3145401 Eh change -0.4451041E-04 Eh gradient norm : 0.0015679 Eh/α predicted -0.3143253E-04 ( -29.38%) displ. norm : 0.6934797 α lambda -0.5338036E-04 maximum displ.: 0.3720064 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 176 .............................. ........................................................................ 1 -190.0192617 -0.190019E+03 0.469E-02 1.33 0.0 T 2 -190.0192622 -0.462257E-06 0.279E-02 1.34 1.0 T 3 -190.0192615 0.667887E-06 0.290E-03 1.34 3.0 T 4 -190.0192624 -0.874328E-06 0.102E-03 1.34 8.3 T 5 -190.0192624 -0.199343E-07 0.513E-04 1.34 16.7 T 6 -190.0192624 -0.703307E-08 0.207E-04 1.34 41.3 T SCC iter. ... 0 min, 0.265 sec gradient ... 0 min, 0.584 sec * total energy : -187.3145973 Eh change -0.5719319E-04 Eh gradient norm : 0.0018296 Eh/α predicted -0.3239789E-04 ( -43.35%) displ. norm : 0.4893529 α lambda -0.3239417E-04 maximum displ.: 0.2597912 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 177 .............................. ........................................................................ 1 -190.0198433 -0.190020E+03 0.311E-02 1.34 0.0 T 2 -190.0198435 -0.211515E-06 0.185E-02 1.34 1.0 T 3 -190.0198433 0.171784E-06 0.161E-03 1.34 5.3 T 4 -190.0198436 -0.261202E-06 0.701E-04 1.34 12.2 T 5 -190.0198436 -0.106373E-07 0.350E-04 1.34 24.4 T SCC iter. ... 0 min, 0.223 sec gradient ... 0 min, 0.636 sec * total energy : -187.3146367 Eh change -0.3944387E-04 Eh gradient norm : 0.0017862 Eh/α predicted -0.1792390E-04 ( -54.56%) displ. norm : 0.6005009 α lambda -0.3792486E-04 maximum displ.: 0.3217158 α in ANC's #1, #4, #3, ... ........................................................................ .............................. CYCLE 178 .............................. ........................................................................ 1 -190.0194555 -0.190019E+03 0.386E-02 1.34 0.0 T 2 -190.0194559 -0.407628E-06 0.229E-02 1.34 1.0 T 3 -190.0194539 0.200882E-05 0.428E-03 1.34 2.0 T 4 -190.0194562 -0.229936E-05 0.832E-04 1.34 10.3 T 5 -190.0194562 -0.127952E-07 0.493E-04 1.34 17.3 T 6 -190.0194562 -0.567380E-08 0.242E-04 1.34 35.3 T SCC iter. ... 0 min, 0.295 sec gradient ... 0 min, 0.565 sec * total energy : -187.3146809 Eh change -0.4415064E-04 Eh gradient norm : 0.0019262 Eh/α predicted -0.2200406E-04 ( -50.16%) displ. norm : 0.5727829 α lambda -0.4337080E-04 maximum displ.: 0.2975828 α in ANC's #1, #6, #3, ... ........................................................................ .............................. CYCLE 179 .............................. ........................................................................ 1 -190.0220333 -0.190022E+03 0.367E-02 1.34 0.0 T 2 -190.0220337 -0.455165E-06 0.218E-02 1.34 1.0 T 3 -190.0220314 0.228678E-05 0.417E-03 1.33 2.1 T 4 -190.0220340 -0.255895E-05 0.958E-04 1.34 8.9 T 5 -190.0220340 -0.474741E-07 0.538E-04 1.34 15.9 T 6 -190.0220340 -0.448071E-08 0.255E-04 1.34 33.5 T SCC iter. ... 0 min, 0.263 sec gradient ... 0 min, 0.558 sec * total energy : -187.3147237 Eh change -0.4281716E-04 Eh gradient norm : 0.0019713 Eh/α predicted -0.2485293E-04 ( -41.96%) displ. norm : 0.7734865 α lambda -0.3913786E-04 maximum displ.: 0.4183733 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 180 .............................. ........................................................................ 1 -190.0187305 -0.190019E+03 0.505E-02 1.33 0.0 T 2 -190.0187313 -0.759604E-06 0.300E-02 1.33 1.0 T 3 -190.0187287 0.259930E-05 0.508E-03 1.33 1.7 T 4 -190.0187317 -0.303356E-05 0.102E-03 1.33 8.4 T 5 -190.0187317 -0.249591E-07 0.565E-04 1.33 15.1 T 6 -190.0187317 0.150919E-09 0.319E-04 1.33 26.8 T SCC iter. ... 0 min, 0.252 sec gradient ... 0 min, 0.564 sec * total energy : -187.3147644 Eh change -0.4070427E-04 Eh gradient norm : 0.0019738 Eh/α predicted -0.2477473E-04 ( -39.13%) displ. norm : 0.7740716 α lambda 0.7206081E-05 maximum displ.: 0.4194454 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 181 .............................. ........................................................................ 1 -190.0131275 -0.190013E+03 0.509E-02 1.33 0.0 T 2 -190.0131285 -0.981067E-06 0.302E-02 1.33 1.0 T 3 -190.0131251 0.339067E-05 0.578E-03 1.33 1.5 T 4 -190.0131290 -0.389162E-05 0.109E-03 1.33 7.8 T 5 -190.0131290 -0.442774E-07 0.587E-04 1.33 14.6 T 6 -190.0131290 0.190661E-08 0.330E-04 1.33 25.9 T SCC iter. ... 0 min, 0.252 sec gradient ... 0 min, 0.548 sec * total energy : -187.3147465 Eh change 0.1794754E-04 Eh gradient norm : 0.0052892 Eh/α predicted 0.4559942E-05 ( -74.59%) displ. norm : 0.0955611 α lambda -0.6653267E-04 maximum displ.: 0.0468163 α in ANC's #10, #1, #4, ... ........................................................................ .............................. CYCLE 182 .............................. ........................................................................ 1 -190.0175948 -0.190018E+03 0.990E-03 1.33 0.0 T 2 -190.0175950 -0.259831E-06 0.579E-03 1.33 1.5 T 3 -190.0175949 0.102925E-06 0.125E-03 1.33 6.8 T 4 -190.0175951 -0.121889E-06 0.416E-04 1.33 20.5 T 5 -190.0175951 -0.163842E-07 0.155E-04 1.33 55.2 T SCC iter. ... 0 min, 0.208 sec gradient ... 0 min, 0.548 sec * total energy : -187.3147956 Eh change -0.4915909E-04 Eh gradient norm : 0.0030611 Eh/α predicted -0.3357295E-04 ( -31.71%) displ. norm : 0.1351441 α lambda -0.6361046E-04 maximum displ.: 0.0744586 α in ANC's #6, #1, #3, ... ........................................................................ .............................. CYCLE 183 .............................. ........................................................................ 1 -190.0221318 -0.190022E+03 0.130E-02 1.33 0.0 T 2 -190.0221322 -0.354403E-06 0.774E-03 1.33 1.1 T 3 -190.0221318 0.341546E-06 0.200E-03 1.33 4.3 T 4 -190.0221322 -0.364948E-06 0.602E-04 1.33 14.2 T 5 -190.0221322 -0.417664E-07 0.229E-04 1.33 37.4 T SCC iter. ... 0 min, 0.208 sec gradient ... 0 min, 0.549 sec * total energy : -187.3148377 Eh change -0.4211730E-04 Eh gradient norm : 0.0016463 Eh/α predicted -0.3238758E-04 ( -23.10%) displ. norm : 0.4606632 α lambda -0.3954592E-04 maximum displ.: 0.2363930 α in ANC's #1, #6, #3, ... * RMSD in coord.: 0.9091825 α energy gain -0.1006513E-02 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.001420996826777E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010025 0.010036 0.010057 0.010117 0.010141 0.010195 0.010303 0.010402 0.010426 0.010497 0.010522 Highest eigenvalues 2.136112 2.139941 2.177573 2.258153 2.269004 2.349921 ........................................................................ .............................. CYCLE 184 .............................. ........................................................................ 1 -190.0252447 -0.190025E+03 0.331E-02 1.33 0.0 T 2 -190.0252451 -0.361184E-06 0.199E-02 1.33 1.0 T 3 -190.0252435 0.152610E-05 0.374E-03 1.33 2.3 T 4 -190.0252452 -0.170262E-05 0.780E-04 1.33 11.0 T 5 -190.0252453 -0.260614E-07 0.429E-04 1.33 19.9 T 6 -190.0252453 -0.265470E-08 0.211E-04 1.33 40.4 T SCC iter. ... 0 min, 0.250 sec gradient ... 0 min, 0.547 sec * total energy : -187.3148806 Eh change -0.4282950E-04 Eh gradient norm : 0.0030516 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0270515 α lambda -0.3219506E-04 maximum displ.: 0.0085088 α in ANC's #50, #6, #13, ... ........................................................................ .............................. CYCLE 185 .............................. ........................................................................ 1 -190.0221498 -0.190022E+03 0.615E-03 1.33 0.0 T 2 -190.0221499 -0.152148E-06 0.362E-03 1.33 2.4 T 3 -190.0221498 0.772955E-07 0.102E-03 1.33 8.4 T 4 -190.0221499 -0.847004E-07 0.390E-04 1.33 21.9 T 5 -190.0221499 -0.157146E-07 0.132E-04 1.33 64.5 T SCC iter. ... 0 min, 0.213 sec gradient ... 0 min, 0.547 sec * total energy : -187.3149023 Eh change -0.2174515E-04 Eh gradient norm : 0.0009126 Eh/α predicted -0.1611073E-04 ( -25.91%) displ. norm : 0.0646173 α lambda -0.1697005E-04 maximum displ.: 0.0211461 α in ANC's #50, #6, #14, ... ........................................................................ .............................. CYCLE 186 .............................. ........................................................................ 1 -190.0192354 -0.190019E+03 0.982E-03 1.33 0.0 T 2 -190.0192356 -0.181180E-06 0.582E-03 1.33 1.5 T 3 -190.0192355 0.105774E-06 0.117E-03 1.33 7.3 T 4 -190.0192356 -0.126920E-06 0.406E-04 1.33 21.0 T 5 -190.0192357 -0.128142E-07 0.189E-04 1.33 45.3 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.547 sec * total energy : -187.3149182 Eh change -0.1587912E-04 Eh gradient norm : 0.0016371 Eh/α predicted -0.8501801E-05 ( -46.46%) displ. norm : 0.0865001 α lambda -0.1510960E-04 maximum displ.: 0.0269492 α in ANC's #14, #13, #50, ... ........................................................................ .............................. CYCLE 187 .............................. ........................................................................ 1 -190.0191424 -0.190019E+03 0.112E-02 1.33 0.0 T 2 -190.0191424 -0.639743E-07 0.665E-03 1.33 1.3 T 3 -190.0191424 0.397900E-07 0.774E-04 1.33 11.0 T 4 -190.0191424 -0.618053E-07 0.325E-04 1.33 26.3 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.548 sec * total energy : -187.3149373 Eh change -0.1912167E-04 Eh gradient norm : 0.0018107 Eh/α predicted -0.7580266E-05 ( -60.36%) displ. norm : 0.2424927 α lambda -0.3668711E-04 maximum displ.: 0.0814147 α in ANC's #14, #13, #6, ... ........................................................................ .............................. CYCLE 188 .............................. ........................................................................ 1 -190.0202490 -0.190020E+03 0.285E-02 1.33 0.0 T 2 -190.0202493 -0.311310E-06 0.170E-02 1.33 1.0 T 3 -190.0202490 0.377165E-06 0.220E-03 1.34 3.9 T 4 -190.0202495 -0.533077E-06 0.830E-04 1.33 10.3 T 5 -190.0202495 -0.135985E-07 0.456E-04 1.33 18.7 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.548 sec * total energy : -187.3149717 Eh change -0.3441072E-04 Eh gradient norm : 0.0014622 Eh/α predicted -0.1882820E-04 ( -45.28%) displ. norm : 0.1401157 α lambda -0.1520172E-04 maximum displ.: 0.0512687 α in ANC's #14, #13, #6, ... ........................................................................ .............................. CYCLE 189 .............................. ........................................................................ 1 -190.0214895 -0.190021E+03 0.142E-02 1.33 0.0 T 2 -190.0214896 -0.941879E-07 0.850E-03 1.33 1.0 T 3 -190.0214895 0.455981E-07 0.953E-04 1.34 9.0 T 4 -190.0214896 -0.793304E-07 0.430E-04 1.33 19.9 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.550 sec * total energy : -187.3149854 Eh change -0.1362231E-04 Eh gradient norm : 0.0009702 Eh/α predicted -0.7667732E-05 ( -43.71%) displ. norm : 0.1480129 α lambda -0.1499243E-04 maximum displ.: 0.0568927 α in ANC's #14, #13, #6, ... ........................................................................ .............................. CYCLE 190 .............................. ........................................................................ 1 -190.0226476 -0.190023E+03 0.132E-02 1.33 0.0 T 2 -190.0226477 -0.979540E-07 0.787E-03 1.33 1.1 T 3 -190.0226474 0.278191E-06 0.169E-03 1.33 5.1 T 4 -190.0226477 -0.325240E-06 0.421E-04 1.33 20.3 T 5 -190.0226477 -0.529877E-08 0.264E-04 1.33 32.4 T SCC iter. ... 0 min, 0.211 sec gradient ... 0 min, 0.552 sec * total energy : -187.3150009 Eh change -0.1557493E-04 Eh gradient norm : 0.0010699 Eh/α predicted -0.7574315E-05 ( -51.37%) displ. norm : 0.1593247 α lambda -0.1488271E-04 maximum displ.: 0.0632222 α in ANC's #14, #13, #6, ... ........................................................................ .............................. CYCLE 191 .............................. ........................................................................ 1 -190.0227203 -0.190023E+03 0.128E-02 1.33 0.0 T 2 -190.0227204 -0.860358E-07 0.764E-03 1.33 1.1 T 3 -190.0227200 0.396733E-06 0.198E-03 1.33 4.3 T 4 -190.0227204 -0.449801E-06 0.371E-04 1.33 23.0 T 5 -190.0227204 -0.467654E-08 0.217E-04 1.33 39.3 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.545 sec * total energy : -187.3150176 Eh change -0.1667310E-04 Eh gradient norm : 0.0011963 Eh/α predicted -0.7526285E-05 ( -54.86%) displ. norm : 0.1769759 α lambda -0.1658387E-04 maximum displ.: 0.0696369 α in ANC's #14, #13, #7, ... ........................................................................ .............................. CYCLE 192 .............................. ........................................................................ 1 -190.0221906 -0.190022E+03 0.144E-02 1.33 0.0 T 2 -190.0221907 -0.935432E-07 0.861E-03 1.33 1.0 T 3 -190.0221903 0.327544E-06 0.182E-03 1.33 4.7 T 4 -190.0221907 -0.377271E-06 0.410E-04 1.33 20.8 T 5 -190.0221907 -0.648242E-08 0.223E-04 1.33 38.4 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.546 sec * total energy : -187.3150344 Eh change -0.1683407E-04 Eh gradient norm : 0.0010495 Eh/α predicted -0.8409001E-05 ( -50.05%) displ. norm : 0.1466590 α lambda -0.1088196E-04 maximum displ.: 0.0585005 α in ANC's #7, #14, #6, ... ........................................................................ .............................. CYCLE 193 .............................. ........................................................................ 1 -190.0215633 -0.190022E+03 0.116E-02 1.33 0.0 T 2 -190.0215634 -0.688283E-07 0.690E-03 1.33 1.2 T 3 -190.0215631 0.342060E-06 0.182E-03 1.33 4.7 T 4 -190.0215635 -0.386240E-06 0.314E-04 1.33 27.2 T 5 -190.0215635 -0.409506E-08 0.171E-04 1.33 49.9 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.545 sec * total energy : -187.3150461 Eh change -0.1168934E-04 Eh gradient norm : 0.0007382 Eh/α predicted -0.5493330E-05 ( -53.01%) displ. norm : 0.1477010 α lambda -0.1010206E-04 maximum displ.: 0.0627094 α in ANC's #7, #6, #14, ... ........................................................................ .............................. CYCLE 194 .............................. ........................................................................ 1 -190.0212724 -0.190021E+03 0.113E-02 1.33 0.0 T 2 -190.0212725 -0.925079E-07 0.670E-03 1.33 1.3 T 3 -190.0212721 0.396219E-06 0.198E-03 1.33 4.3 T 4 -190.0212726 -0.444876E-06 0.325E-04 1.33 26.3 T 5 -190.0212726 -0.578419E-08 0.173E-04 1.33 49.5 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.544 sec * total energy : -187.3150569 Eh change -0.1073601E-04 Eh gradient norm : 0.0007690 Eh/α predicted -0.5101785E-05 ( -52.48%) displ. norm : 0.1528621 α lambda -0.1011767E-04 maximum displ.: 0.0678121 α in ANC's #7, #6, #14, ... ........................................................................ .............................. CYCLE 195 .............................. ........................................................................ 1 -190.0213015 -0.190021E+03 0.109E-02 1.33 0.0 T 2 -190.0213016 -0.732387E-07 0.646E-03 1.33 1.3 T 3 -190.0213014 0.243613E-06 0.159E-03 1.33 5.4 T 4 -190.0213016 -0.276811E-06 0.310E-04 1.33 27.5 T 5 -190.0213016 -0.528806E-08 0.164E-04 1.33 52.0 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.545 sec * total energy : -187.3150670 Eh change -0.1011670E-04 Eh gradient norm : 0.0010001 Eh/α predicted -0.5112631E-05 ( -49.46%) displ. norm : 0.1536241 α lambda -0.9380765E-05 maximum displ.: 0.0700462 α in ANC's #7, #6, #14, ... ........................................................................ .............................. CYCLE 196 .............................. ........................................................................ 1 -190.0215820 -0.190022E+03 0.106E-02 1.33 0.0 T 2 -190.0215821 -0.551755E-07 0.630E-03 1.33 1.4 T 3 -190.0215820 0.998091E-07 0.107E-03 1.33 8.0 T 4 -190.0215821 -0.118468E-06 0.326E-04 1.33 26.2 T 5 -190.0215821 -0.399262E-08 0.182E-04 1.33 46.9 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.546 sec * total energy : -187.3150774 Eh change -0.1042422E-04 Eh gradient norm : 0.0009886 Eh/α predicted -0.4743212E-05 ( -54.50%) displ. norm : 0.1638895 α lambda -0.1111763E-04 maximum displ.: 0.0760965 α in ANC's #7, #6, #14, ... ........................................................................ .............................. CYCLE 197 .............................. ........................................................................ 1 -190.0220301 -0.190022E+03 0.118E-02 1.33 0.0 T 2 -190.0220302 -0.565291E-07 0.707E-03 1.33 1.2 T 3 -190.0220300 0.225894E-06 0.139E-03 1.33 6.2 T 4 -190.0220302 -0.254391E-06 0.366E-04 1.33 23.3 T 5 -190.0220302 -0.562147E-08 0.205E-04 1.33 41.6 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.545 sec * total energy : -187.3150899 Eh change -0.1253908E-04 Eh gradient norm : 0.0007942 Eh/α predicted -0.5627035E-05 ( -55.12%) displ. norm : 0.2655471 α lambda -0.1603297E-04 maximum displ.: 0.1255862 α in ANC's #7, #6, #14, ... ........................................................................ .............................. CYCLE 198 .............................. ........................................................................ 1 -190.0221696 -0.190022E+03 0.189E-02 1.33 0.0 T 2 -190.0221698 -0.128099E-06 0.113E-02 1.33 1.0 T 3 -190.0221692 0.556204E-06 0.213E-03 1.33 4.0 T 4 -190.0221698 -0.635127E-06 0.546E-04 1.33 15.7 T 5 -190.0221698 -0.925570E-08 0.336E-04 1.33 25.5 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.545 sec * total energy : -187.3151074 Eh change -0.1747366E-04 Eh gradient norm : 0.0008278 Eh/α predicted -0.8271969E-05 ( -52.66%) displ. norm : 0.2707011 α lambda -0.1464042E-04 maximum displ.: 0.1282038 α in ANC's #7, #6, #3, ... ........................................................................ .............................. CYCLE 199 .............................. ........................................................................ 1 -190.0217976 -0.190022E+03 0.189E-02 1.33 0.0 T 2 -190.0217977 -0.111399E-06 0.112E-02 1.33 1.0 T 3 -190.0217974 0.347821E-06 0.187E-03 1.33 4.6 T 4 -190.0217978 -0.414061E-06 0.463E-04 1.33 18.5 T 5 -190.0217978 -0.287545E-08 0.292E-04 1.33 29.2 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.545 sec * total energy : -187.3151244 Eh change -0.1701519E-04 Eh gradient norm : 0.0009305 Eh/α predicted -0.7562057E-05 ( -55.56%) displ. norm : 0.3435478 α lambda -0.1723976E-04 maximum displ.: 0.1632188 α in ANC's #7, #6, #3, ... ........................................................................ .............................. CYCLE 200 .............................. ........................................................................ 1 -190.0213228 -0.190021E+03 0.236E-02 1.33 0.0 T 2 -190.0213229 -0.152462E-06 0.140E-02 1.33 1.0 T 3 -190.0213226 0.319040E-06 0.193E-03 1.33 4.4 T 4 -190.0213230 -0.403292E-06 0.497E-04 1.33 17.2 T 5 -190.0213230 -0.344590E-08 0.273E-04 1.33 31.3 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.545 sec * total energy : -187.3151437 Eh change -0.1930232E-04 Eh gradient norm : 0.0010831 Eh/α predicted -0.9074265E-05 ( -52.99%) displ. norm : 0.3450787 α lambda -0.1493400E-04 maximum displ.: 0.1645801 α in ANC's #7, #6, #3, ... ........................................................................ .............................. CYCLE 201 .............................. ........................................................................ 1 -190.0208915 -0.190021E+03 0.229E-02 1.33 0.0 T 2 -190.0208917 -0.167969E-06 0.136E-02 1.33 1.0 T 3 -190.0208914 0.345722E-06 0.187E-03 1.33 4.6 T 4 -190.0208918 -0.423745E-06 0.510E-04 1.33 16.7 T 5 -190.0208918 -0.891362E-08 0.252E-04 1.33 33.9 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.545 sec * total energy : -187.3151598 Eh change -0.1609675E-04 Eh gradient norm : 0.0011216 Eh/α predicted -0.7865924E-05 ( -51.13%) displ. norm : 0.2671011 α lambda -0.1175466E-04 maximum displ.: 0.1280000 α in ANC's #7, #6, #3, ... ........................................................................ .............................. CYCLE 202 .............................. ........................................................................ 1 -190.0212847 -0.190021E+03 0.178E-02 1.33 0.0 T 2 -190.0212848 -0.110723E-06 0.106E-02 1.33 1.0 T 3 -190.0212843 0.496426E-06 0.213E-03 1.33 4.0 T 4 -190.0212849 -0.565838E-06 0.427E-04 1.33 20.0 T 5 -190.0212849 -0.483544E-08 0.249E-04 1.33 34.3 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.546 sec * total energy : -187.3151726 Eh change -0.1275409E-04 Eh gradient norm : 0.0008412 Eh/α predicted -0.6066506E-05 ( -52.43%) displ. norm : 0.2660974 α lambda -0.1008131E-04 maximum displ.: 0.1276756 α in ANC's #7, #6, #3, ... ........................................................................ .............................. CYCLE 203 .............................. ........................................................................ 1 -190.0213443 -0.190021E+03 0.175E-02 1.34 0.0 T 2 -190.0213444 -0.115266E-06 0.104E-02 1.34 1.0 T 3 -190.0213439 0.555342E-06 0.221E-03 1.34 3.9 T 4 -190.0213445 -0.625950E-06 0.435E-04 1.34 19.6 T 5 -190.0213445 -0.629058E-08 0.253E-04 1.34 33.8 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.544 sec * total energy : -187.3151838 Eh change -0.1122921E-04 Eh gradient norm : 0.0008139 Eh/α predicted -0.5202724E-05 ( -53.67%) displ. norm : 0.1999731 α lambda -0.8769770E-05 maximum displ.: 0.0959323 α in ANC's #7, #6, #3, ... ........................................................................ .............................. CYCLE 204 .............................. ........................................................................ 1 -190.0223623 -0.190022E+03 0.132E-02 1.34 0.0 T 2 -190.0223624 -0.646870E-07 0.791E-03 1.34 1.1 T 3 -190.0223622 0.149422E-06 0.124E-03 1.34 6.9 T 4 -190.0223624 -0.173110E-06 0.341E-04 1.34 25.1 T 5 -190.0223624 -0.404228E-08 0.186E-04 1.34 45.9 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.544 sec * total energy : -187.3151929 Eh change -0.9044544E-05 Eh gradient norm : 0.0008387 Eh/α predicted -0.4464506E-05 ( -50.64%) displ. norm : 0.2162250 α lambda -0.8781440E-05 maximum displ.: 0.1027037 α in ANC's #7, #6, #3, ... ........................................................................ .............................. CYCLE 205 .............................. ........................................................................ 1 -190.0218585 -0.190022E+03 0.150E-02 1.34 0.0 T 2 -190.0218585 -0.709835E-07 0.901E-03 1.34 1.0 T 3 -190.0218583 0.189972E-06 0.137E-03 1.34 6.2 T 4 -190.0218586 -0.219734E-06 0.382E-04 1.34 22.3 T 5 -190.0218586 -0.443444E-08 0.204E-04 1.34 41.9 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.545 sec * total energy : -187.3152014 Eh change -0.8529397E-05 Eh gradient norm : 0.0008931 Eh/α predicted -0.4486705E-05 ( -47.40%) displ. norm : 0.2115269 α lambda -0.7886140E-05 maximum displ.: 0.1012099 α in ANC's #7, #3, #6, ... ........................................................................ .............................. CYCLE 206 .............................. ........................................................................ 1 -190.0222661 -0.190022E+03 0.153E-02 1.34 0.0 T 2 -190.0222662 -0.651178E-07 0.924E-03 1.34 1.0 T 3 -190.0222660 0.184061E-06 0.129E-03 1.34 6.6 T 4 -190.0222662 -0.209174E-06 0.397E-04 1.34 21.5 T 5 -190.0222662 -0.576111E-08 0.237E-04 1.34 36.1 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.585 sec * total energy : -187.3152104 Eh change -0.9024935E-05 Eh gradient norm : 0.0007639 Eh/α predicted -0.4026052E-05 ( -55.39%) displ. norm : 0.2143293 α lambda -0.7233374E-05 maximum displ.: 0.1033665 α in ANC's #7, #3, #6, ... ........................................................................ .............................. CYCLE 207 .............................. ........................................................................ 1 -190.0220766 -0.190022E+03 0.150E-02 1.33 0.0 T 2 -190.0220767 -0.703781E-07 0.907E-03 1.33 1.0 T 3 -190.0220763 0.380473E-06 0.171E-03 1.33 5.0 T 4 -190.0220767 -0.418958E-06 0.414E-04 1.33 20.6 T 5 -190.0220767 -0.672770E-08 0.252E-04 1.33 34.0 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.554 sec * total energy : -187.3152185 Eh change -0.8105139E-05 Eh gradient norm : 0.0006148 Eh/α predicted -0.3692290E-05 ( -54.45%) displ. norm : 0.2096767 α lambda -0.5915179E-05 maximum displ.: 0.1012426 α in ANC's #7, #3, #6, ... ........................................................................ .............................. CYCLE 208 .............................. ........................................................................ 1 -190.0220243 -0.190022E+03 0.142E-02 1.33 0.0 T 2 -190.0220243 -0.545020E-07 0.852E-03 1.33 1.0 T 3 -190.0220242 0.100817E-06 0.102E-03 1.33 8.4 T 4 -190.0220244 -0.122020E-06 0.350E-04 1.33 24.4 T 5 -190.0220244 -0.278121E-08 0.199E-04 1.33 43.0 T SCC iter. ... 0 min, 0.216 sec gradient ... 0 min, 0.555 sec * total energy : -187.3152255 Eh change -0.6955003E-05 Eh gradient norm : 0.0006210 Eh/α predicted -0.3017992E-05 ( -56.61%) displ. norm : 0.1605487 α lambda -0.4645467E-05 maximum displ.: 0.0771989 α in ANC's #7, #3, #8, ... ........................................................................ .............................. CYCLE 209 .............................. ........................................................................ 1 -190.0219184 -0.190022E+03 0.102E-02 1.33 0.0 T 2 -190.0219185 -0.301550E-07 0.611E-03 1.33 1.4 T 3 -190.0219184 0.531361E-07 0.721E-04 1.33 11.8 T 4 -190.0219185 -0.624437E-07 0.263E-04 1.33 32.5 T SCC iter. ... 0 min, 0.173 sec gradient ... 0 min, 0.554 sec * total energy : -187.3152308 Eh change -0.5327945E-05 Eh gradient norm : 0.0005746 Eh/α predicted -0.2351223E-05 ( -55.87%) displ. norm : 0.1612463 α lambda -0.4801266E-05 maximum displ.: 0.0778897 α in ANC's #3, #7, #8, ... ........................................................................ .............................. CYCLE 210 .............................. ........................................................................ 1 -190.0219515 -0.190022E+03 0.102E-02 1.33 0.0 T 2 -190.0219515 -0.304466E-07 0.611E-03 1.33 1.4 T 3 -190.0219513 0.277697E-06 0.143E-03 1.33 6.0 T 4 -190.0219516 -0.305010E-06 0.274E-04 1.33 31.1 T 5 -190.0219516 -0.276100E-08 0.159E-04 1.33 53.8 T SCC iter. ... 0 min, 0.220 sec gradient ... 0 min, 0.555 sec * total energy : -187.3152365 Eh change -0.5681999E-05 Eh gradient norm : 0.0004870 Eh/α predicted -0.2429040E-05 ( -57.25%) displ. norm : 0.1637533 α lambda -0.4966387E-05 maximum displ.: 0.0822868 α in ANC's #3, #7, #8, ... ........................................................................ .............................. CYCLE 211 .............................. ........................................................................ 1 -190.0218886 -0.190022E+03 0.103E-02 1.33 0.0 T 2 -190.0218886 -0.359350E-07 0.614E-03 1.33 1.4 T 3 -190.0218883 0.316851E-06 0.154E-03 1.33 5.5 T 4 -190.0218886 -0.347553E-06 0.284E-04 1.33 30.1 T 5 -190.0218886 -0.389218E-08 0.166E-04 1.33 51.6 T SCC iter. ... 0 min, 0.213 sec gradient ... 0 min, 0.555 sec * total energy : -187.3152424 Eh change -0.5900508E-05 Eh gradient norm : 0.0005466 Eh/α predicted -0.2517739E-05 ( -57.33%) displ. norm : 0.1681768 α lambda -0.5423179E-05 maximum displ.: 0.0868747 α in ANC's #3, #7, #8, ... ........................................................................ .............................. CYCLE 212 .............................. ........................................................................ 1 -190.0218726 -0.190022E+03 0.106E-02 1.33 0.0 T 2 -190.0218726 -0.350942E-07 0.630E-03 1.33 1.4 T 3 -190.0218724 0.194264E-06 0.122E-03 1.33 7.0 T 4 -190.0218727 -0.216487E-06 0.268E-04 1.33 31.9 T 5 -190.0218727 -0.279340E-08 0.158E-04 1.33 54.1 T SCC iter. ... 0 min, 0.213 sec gradient ... 0 min, 0.554 sec * total energy : -187.3152489 Eh change -0.6492207E-05 Eh gradient norm : 0.0005737 Eh/α predicted -0.2749132E-05 ( -57.65%) displ. norm : 0.1775738 α lambda -0.6337180E-05 maximum displ.: 0.0940194 α in ANC's #3, #8, #7, ... ........................................................................ .............................. CYCLE 213 .............................. ........................................................................ 1 -190.0220710 -0.190022E+03 0.112E-02 1.33 0.0 T 2 -190.0220711 -0.328249E-07 0.669E-03 1.33 1.3 T 3 -190.0220710 0.270624E-07 0.611E-04 1.33 14.0 T 4 -190.0220711 -0.394162E-07 0.240E-04 1.33 35.6 T SCC iter. ... 0 min, 0.171 sec gradient ... 0 min, 0.543 sec * total energy : -187.3152561 Eh change -0.7257357E-05 Eh gradient norm : 0.0006829 Eh/α predicted -0.3218030E-05 ( -55.66%) displ. norm : 0.1882238 α lambda -0.7127346E-05 maximum displ.: 0.1000864 α in ANC's #3, #7, #8, ... ........................................................................ .............................. CYCLE 214 .............................. ........................................................................ 1 -190.0217216 -0.190022E+03 0.120E-02 1.33 0.0 T 2 -190.0217217 -0.413966E-07 0.714E-03 1.33 1.2 T 3 -190.0217216 0.497203E-07 0.731E-04 1.33 11.7 T 4 -190.0217217 -0.627802E-07 0.269E-04 1.33 31.7 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.542 sec * total energy : -187.3152637 Eh change -0.7577669E-05 Eh gradient norm : 0.0006329 Eh/α predicted -0.3623203E-05 ( -52.19%) displ. norm : 0.1873345 α lambda -0.6461811E-05 maximum displ.: 0.1015968 α in ANC's #3, #7, #8, ... ........................................................................ .............................. CYCLE 215 .............................. ........................................................................ 1 -190.0217710 -0.190022E+03 0.118E-02 1.33 0.0 T 2 -190.0217710 -0.272637E-07 0.700E-03 1.33 1.2 T 3 -190.0217708 0.174048E-06 0.113E-03 1.33 7.6 T 4 -190.0217710 -0.195695E-06 0.242E-04 1.33 35.3 T 5 -190.0217710 -0.173287E-08 0.141E-04 1.33 60.7 T SCC iter. ... 0 min, 0.201 sec gradient ... 0 min, 0.542 sec * total energy : -187.3152710 Eh change -0.7246284E-05 Eh gradient norm : 0.0005637 Eh/α predicted -0.3281305E-05 ( -54.72%) displ. norm : 0.2378089 α lambda -0.8435886E-05 maximum displ.: 0.1300513 α in ANC's #3, #7, #8, ... ........................................................................ .............................. CYCLE 216 .............................. ........................................................................ 1 -190.0218489 -0.190022E+03 0.152E-02 1.33 0.0 T 2 -190.0218490 -0.481402E-07 0.904E-03 1.33 1.0 T 3 -190.0218487 0.286189E-06 0.149E-03 1.33 5.7 T 4 -190.0218490 -0.322098E-06 0.327E-04 1.33 26.1 T 5 -190.0218490 -0.353987E-08 0.202E-04 1.33 42.4 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.541 sec * total energy : -187.3152816 Eh change -0.1059718E-04 Eh gradient norm : 0.0005844 Eh/α predicted -0.4328850E-05 ( -59.15%) displ. norm : 0.3014201 α lambda -0.1079687E-04 maximum displ.: 0.1664293 α in ANC's #3, #7, #8, ... ........................................................................ .............................. CYCLE 217 .............................. ........................................................................ 1 -190.0214516 -0.190021E+03 0.195E-02 1.33 0.0 T 2 -190.0214516 -0.743739E-07 0.116E-02 1.33 1.0 T 3 -190.0214514 0.243285E-06 0.149E-03 1.33 5.7 T 4 -190.0214517 -0.288601E-06 0.402E-04 1.33 21.2 T 5 -190.0214517 -0.154779E-08 0.243E-04 1.33 35.1 T SCC iter. ... 0 min, 0.223 sec gradient ... 0 min, 0.572 sec * total energy : -187.3152945 Eh change -0.1293569E-04 Eh gradient norm : 0.0006919 Eh/α predicted -0.5621381E-05 ( -56.54%) displ. norm : 0.3013637 α lambda -0.1018761E-04 maximum displ.: 0.1684924 α in ANC's #3, #7, #10, ... ........................................................................ .............................. CYCLE 218 .............................. ........................................................................ 1 -190.0214917 -0.190021E+03 0.198E-02 1.33 0.0 T 2 -190.0214918 -0.779587E-07 0.118E-02 1.33 1.0 T 3 -190.0214917 0.737535E-07 0.108E-03 1.33 7.9 T 4 -190.0214918 -0.110545E-06 0.406E-04 1.33 21.1 T 5 -190.0214918 -0.262921E-08 0.191E-04 1.33 44.7 T SCC iter. ... 0 min, 0.214 sec gradient ... 0 min, 0.548 sec * total energy : -187.3153057 Eh change -0.1116463E-04 Eh gradient norm : 0.0008134 Eh/α predicted -0.5304120E-05 ( -52.49%) displ. norm : 0.3018386 α lambda -0.6803656E-05 maximum displ.: 0.1712297 α in ANC's #3, #7, #10, ... ........................................................................ .............................. CYCLE 219 .............................. ........................................................................ 1 -190.0211888 -0.190021E+03 0.199E-02 1.33 0.0 T 2 -190.0211889 -0.746458E-07 0.119E-02 1.33 1.0 T 3 -190.0211888 0.114773E-06 0.116E-03 1.33 7.4 T 4 -190.0211889 -0.151336E-06 0.404E-04 1.33 21.2 T 5 -190.0211889 -0.295017E-08 0.214E-04 1.33 39.8 T SCC iter. ... 0 min, 0.219 sec gradient ... 0 min, 0.561 sec * total energy : -187.3153134 Eh change -0.7778045E-05 Eh gradient norm : 0.0008943 Eh/α predicted -0.3543187E-05 ( -54.45%) displ. norm : 0.1302482 α lambda -0.5550620E-05 maximum displ.: 0.0760754 α in ANC's #3, #10, #7, ... * RMSD in coord.: 0.5025254 α energy gain -0.4756857E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.001507145595554E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010027 0.010039 0.010053 0.010125 0.010143 0.010194 0.010299 0.010391 0.010423 0.010498 0.010526 Highest eigenvalues 2.135449 2.139131 2.176296 2.256265 2.270391 2.348817 ........................................................................ .............................. CYCLE 220 .............................. ........................................................................ 1 -190.0219100 -0.190022E+03 0.913E-03 1.33 0.0 T 2 -190.0219101 -0.402562E-07 0.543E-03 1.33 1.6 T 3 -190.0219099 0.164312E-06 0.119E-03 1.33 7.2 T 4 -190.0219101 -0.181958E-06 0.248E-04 1.33 34.4 T 5 -190.0219101 -0.400595E-08 0.130E-04 1.33 65.9 T SCC iter. ... 0 min, 0.218 sec gradient ... 0 min, 0.565 sec * total energy : -187.3153197 Eh change -0.6220327E-05 Eh gradient norm : 0.0004998 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0016639 α lambda -0.2949832E-06 maximum displ.: 0.0014720 α in ANC's #1, #276, #235, ... ........................................................................ .............................. CYCLE 221 .............................. ........................................................................ 1 -190.0219612 -0.190022E+03 0.545E-04 1.33 0.0 T 2 -190.0219612 -0.803033E-08 0.281E-04 1.33 30.4 T 3 -190.0219612 -0.121003E-08 0.210E-04 1.33 40.7 T SCC iter. ... 0 min, 0.132 sec gradient ... 0 min, 0.565 sec * total energy : -187.3153199 Eh change -0.2608315E-06 Eh gradient norm : 0.0003158 Eh/α predicted -0.1523022E-06 ( -41.61%) displ. norm : 0.0189265 α lambda -0.2367532E-05 maximum displ.: 0.0056454 α in ANC's #3, #13, #18, ... ........................................................................ .............................. CYCLE 222 .............................. ........................................................................ 1 -190.0219741 -0.190022E+03 0.221E-03 1.33 0.0 T 2 -190.0219741 -0.431973E-08 0.132E-03 1.33 6.5 T 3 -190.0219741 0.109238E-07 0.309E-04 1.33 27.6 T 4 -190.0219741 -0.123622E-07 0.962E-05 1.33 88.8 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.554 sec * total energy : -187.3153230 Eh change -0.3126225E-05 Eh gradient norm : 0.0002354 Eh/α predicted -0.1190589E-05 ( -61.92%) displ. norm : 0.1030693 α lambda -0.1009082E-04 maximum displ.: 0.0319115 α in ANC's #3, #13, #18, ... ........................................................................ .............................. CYCLE 223 .............................. ........................................................................ 1 -190.0220857 -0.190022E+03 0.107E-02 1.33 0.0 T 2 -190.0220857 -0.560393E-07 0.641E-03 1.33 1.3 T 3 -190.0220856 0.152010E-06 0.115E-03 1.33 7.5 T 4 -190.0220857 -0.174792E-06 0.421E-04 1.33 20.3 T 5 -190.0220857 -0.725569E-08 0.245E-04 1.33 34.9 T SCC iter. ... 0 min, 0.216 sec gradient ... 0 min, 0.556 sec * total energy : -187.3153321 Eh change -0.9065741E-05 Eh gradient norm : 0.0005395 Eh/α predicted -0.5084247E-05 ( -43.92%) displ. norm : 0.0503616 α lambda -0.2681630E-05 maximum displ.: 0.0184789 α in ANC's #3, #10, #13, ... ........................................................................ .............................. CYCLE 224 .............................. ........................................................................ 1 -190.0220700 -0.190022E+03 0.510E-03 1.33 0.0 T 2 -190.0220700 -0.100437E-07 0.307E-03 1.33 2.8 T 3 -190.0220700 0.405360E-07 0.608E-04 1.33 14.1 T 4 -190.0220700 -0.450697E-07 0.161E-04 1.33 53.0 T SCC iter. ... 0 min, 0.179 sec gradient ... 0 min, 0.592 sec * total energy : -187.3153350 Eh change -0.2897084E-05 Eh gradient norm : 0.0003891 Eh/α predicted -0.1349802E-05 ( -53.41%) displ. norm : 0.0753700 α lambda -0.3645927E-05 maximum displ.: 0.0295527 α in ANC's #3, #10, #13, ... ........................................................................ .............................. CYCLE 225 .............................. ........................................................................ 1 -190.0220346 -0.190022E+03 0.729E-03 1.33 0.0 T 2 -190.0220346 -0.124077E-07 0.440E-03 1.33 1.9 T 3 -190.0220345 0.455277E-07 0.633E-04 1.33 13.5 T 4 -190.0220346 -0.507385E-07 0.192E-04 1.33 44.5 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.552 sec * total energy : -187.3153388 Eh change -0.3807232E-05 Eh gradient norm : 0.0004724 Eh/α predicted -0.1845436E-05 ( -51.53%) displ. norm : 0.0813702 α lambda -0.4182017E-05 maximum displ.: 0.0341129 α in ANC's #3, #10, #13, ... ........................................................................ .............................. CYCLE 226 .............................. ........................................................................ 1 -190.0220286 -0.190022E+03 0.784E-03 1.33 0.0 T 2 -190.0220286 -0.143333E-07 0.475E-03 1.33 1.8 T 3 -190.0220285 0.323592E-07 0.517E-04 1.33 16.5 T 4 -190.0220286 -0.357046E-07 0.203E-04 1.33 42.2 T SCC iter. ... 0 min, 0.173 sec gradient ... 0 min, 0.549 sec * total energy : -187.3153429 Eh change -0.4043847E-05 Eh gradient norm : 0.0005121 Eh/α predicted -0.2101689E-05 ( -48.03%) displ. norm : 0.0846715 α lambda -0.3676398E-05 maximum displ.: 0.0372131 α in ANC's #3, #10, #13, ... ........................................................................ .............................. CYCLE 227 .............................. ........................................................................ 1 -190.0220047 -0.190022E+03 0.748E-03 1.33 0.0 T 2 -190.0220047 -0.174030E-07 0.452E-03 1.33 1.9 T 3 -190.0220047 0.648549E-07 0.719E-04 1.33 11.9 T 4 -190.0220047 -0.718409E-07 0.232E-04 1.33 36.9 T SCC iter. ... 0 min, 0.178 sec gradient ... 0 min, 0.555 sec * total energy : -187.3153467 Eh change -0.3878585E-05 Eh gradient norm : 0.0004479 Eh/α predicted -0.1864038E-05 ( -51.94%) displ. norm : 0.0852535 α lambda -0.3177771E-05 maximum displ.: 0.0391545 α in ANC's #3, #10, #12, ... ........................................................................ .............................. CYCLE 228 .............................. ........................................................................ 1 -190.0219928 -0.190022E+03 0.707E-03 1.33 0.0 T 2 -190.0219929 -0.152672E-07 0.424E-03 1.33 2.0 T 3 -190.0219928 0.356063E-07 0.609E-04 1.33 14.0 T 4 -190.0219929 -0.431229E-07 0.216E-04 1.33 39.5 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.552 sec * total energy : -187.3153503 Eh change -0.3552948E-05 Eh gradient norm : 0.0003420 Eh/α predicted -0.1595295E-05 ( -55.10%) displ. norm : 0.0868542 α lambda -0.3170435E-05 maximum displ.: 0.0412296 α in ANC's #3, #10, #12, ... ........................................................................ .............................. CYCLE 229 .............................. ........................................................................ 1 -190.0220485 -0.190022E+03 0.725E-03 1.33 0.0 T 2 -190.0220485 -0.185248E-07 0.432E-03 1.33 2.0 T 3 -190.0220484 0.754065E-07 0.868E-04 1.33 9.8 T 4 -190.0220485 -0.879727E-07 0.197E-04 1.33 43.4 T SCC iter. ... 0 min, 0.175 sec gradient ... 0 min, 0.553 sec * total energy : -187.3153536 Eh change -0.3322970E-05 Eh gradient norm : 0.0004104 Eh/α predicted -0.1594118E-05 ( -52.03%) displ. norm : 0.0881355 α lambda -0.2980618E-05 maximum displ.: 0.0430145 α in ANC's #3, #10, #12, ... ........................................................................ .............................. CYCLE 230 .............................. ........................................................................ 1 -190.0220945 -0.190022E+03 0.758E-03 1.34 0.0 T 2 -190.0220945 -0.211629E-07 0.451E-03 1.34 1.9 T 3 -190.0220945 0.982749E-07 0.100E-03 1.33 8.5 T 4 -190.0220946 -0.113502E-06 0.177E-04 1.33 48.2 T 5 -190.0220946 -0.561926E-09 0.106E-04 1.33 80.6 T SCC iter. ... 0 min, 0.215 sec gradient ... 0 min, 0.554 sec * total energy : -187.3153564 Eh change -0.2788256E-05 Eh gradient norm : 0.0004635 Eh/α predicted -0.1499761E-05 ( -46.21%) displ. norm : 0.0602618 α lambda -0.2165833E-05 maximum displ.: 0.0303653 α in ANC's #3, #10, #11, ... ........................................................................ .............................. CYCLE 231 .............................. ........................................................................ 1 -190.0221324 -0.190022E+03 0.528E-03 1.34 0.0 T 2 -190.0221324 -0.117478E-07 0.314E-03 1.34 2.7 T 3 -190.0221324 0.473891E-07 0.672E-04 1.33 12.7 T 4 -190.0221324 -0.546523E-07 0.138E-04 1.33 61.9 T SCC iter. ... 0 min, 0.176 sec gradient ... 0 min, 0.553 sec * total energy : -187.3153587 Eh change -0.2350418E-05 Eh gradient norm : 0.0003352 Eh/α predicted -0.1088400E-05 ( -53.69%) displ. norm : 0.0649298 α lambda -0.2388399E-05 maximum displ.: 0.0330409 α in ANC's #3, #10, #2, ... ........................................................................ .............................. CYCLE 232 .............................. ........................................................................ 1 -190.0221941 -0.190022E+03 0.543E-03 1.33 0.0 T 2 -190.0221942 -0.111577E-07 0.325E-03 1.33 2.6 T 3 -190.0221941 0.586344E-07 0.765E-04 1.33 11.2 T 4 -190.0221942 -0.664486E-07 0.199E-04 1.33 43.0 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.555 sec * total energy : -187.3153614 Eh change -0.2669702E-05 Eh gradient norm : 0.0003007 Eh/α predicted -0.1200052E-05 ( -55.05%) displ. norm : 0.0649593 α lambda -0.9224988E-06 maximum displ.: 0.0330494 α in ANC's #3, #10, #2, ... ........................................................................ .............................. CYCLE 233 .............................. ........................................................................ 1 -190.0222210 -0.190022E+03 0.544E-03 1.33 0.0 T 2 -190.0222210 -0.101604E-07 0.325E-03 1.33 2.6 T 3 -190.0222209 0.728784E-07 0.817E-04 1.33 10.5 T 4 -190.0222210 -0.813362E-07 0.203E-04 1.33 42.1 T SCC iter. ... 0 min, 0.173 sec gradient ... 0 min, 0.550 sec * total energy : -187.3153623 Eh change -0.8778136E-06 Eh gradient norm : 0.0005759 Eh/α predicted -0.4662650E-06 ( -46.88%) displ. norm : 0.0432591 α lambda -0.1837402E-05 maximum displ.: 0.0229021 α in ANC's #3, #10, #2, ... ........................................................................ .............................. CYCLE 234 .............................. ........................................................................ 1 -190.0221550 -0.190022E+03 0.367E-03 1.33 0.0 T 2 -190.0221550 -0.738513E-08 0.219E-03 1.33 3.9 T 3 -190.0221550 0.100087E-07 0.304E-04 1.33 28.1 T 4 -190.0221550 -0.115386E-07 0.117E-04 1.33 73.0 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.548 sec * total energy : -187.3153644 Eh change -0.2112587E-05 Eh gradient norm : 0.0004229 Eh/α predicted -0.9239530E-06 ( -56.26%) displ. norm : 0.0433014 α lambda -0.9216120E-06 maximum displ.: 0.0229082 α in ANC's #3, #10, #2, ... ........................................................................ .............................. CYCLE 235 .............................. ........................................................................ 1 -190.0220717 -0.190022E+03 0.365E-03 1.33 0.0 T 2 -190.0220717 -0.667455E-08 0.218E-03 1.33 3.9 T 3 -190.0220717 0.510974E-08 0.240E-04 1.33 35.6 T 4 -190.0220717 -0.645917E-08 0.105E-04 1.33 81.4 T SCC iter. ... 0 min, 0.173 sec gradient ... 0 min, 0.548 sec * total energy : -187.3153652 Eh change -0.8069845E-06 Eh gradient norm : 0.0006598 Eh/α predicted -0.4653078E-06 ( -42.34%) displ. norm : 0.0480809 α lambda -0.2376328E-05 maximum displ.: 0.0250348 α in ANC's #3, #10, #2, ... ........................................................................ .............................. CYCLE 236 .............................. ........................................................................ 1 -190.0220403 -0.190022E+03 0.382E-03 1.33 0.0 T 2 -190.0220403 -0.985102E-08 0.229E-03 1.33 3.7 T 3 -190.0220403 0.374110E-07 0.549E-04 1.33 15.6 T 4 -190.0220404 -0.416237E-07 0.118E-04 1.33 72.3 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.547 sec * total energy : -187.3153679 Eh change -0.2653469E-05 Eh gradient norm : 0.0004072 Eh/α predicted -0.1194181E-05 ( -55.00%) displ. norm : 0.0481194 α lambda -0.1025037E-05 maximum displ.: 0.0250405 α in ANC's #3, #10, #2, ... ........................................................................ .............................. CYCLE 237 .............................. ........................................................................ 1 -190.0219867 -0.190022E+03 0.381E-03 1.33 0.0 T 2 -190.0219867 -0.924345E-08 0.228E-03 1.33 3.7 T 3 -190.0219866 0.585353E-07 0.679E-04 1.33 12.6 T 4 -190.0219867 -0.641949E-07 0.129E-04 1.33 66.0 T SCC iter. ... 0 min, 0.173 sec gradient ... 0 min, 0.559 sec * total energy : -187.3153687 Eh change -0.8595873E-06 Eh gradient norm : 0.0005723 Eh/α predicted -0.5160855E-06 ( -39.96%) displ. norm : 0.0488213 α lambda -0.1741153E-05 maximum displ.: 0.0263703 α in ANC's #3, #10, #2, ... ........................................................................ .............................. CYCLE 238 .............................. ........................................................................ 1 -190.0220135 -0.190022E+03 0.346E-03 1.33 0.0 T 2 -190.0220135 -0.366552E-08 0.206E-03 1.33 4.2 T 3 -190.0220135 0.179126E-07 0.374E-04 1.33 22.9 T 4 -190.0220135 -0.200654E-07 0.905E-05 1.33 94.4 T SCC iter. ... 0 min, 0.172 sec gradient ... 0 min, 0.551 sec * total energy : -187.3153708 Eh change -0.2036998E-05 Eh gradient norm : 0.0004048 Eh/α predicted -0.8747791E-06 ( -57.06%) displ. norm : 0.0488889 α lambda -0.9296895E-06 maximum displ.: 0.0263766 α in ANC's #3, #10, #2, ... ........................................................................ .............................. CYCLE 239 .............................. ........................................................................ 1 -190.0220189 -0.190022E+03 0.347E-03 1.33 0.0 T 2 -190.0220189 -0.350190E-08 0.207E-03 1.33 4.1 T 3 -190.0220189 0.136619E-07 0.335E-04 1.33 25.5 T 4 -190.0220189 -0.155283E-07 0.896E-05 1.33 95.4 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.547 sec * total energy : -187.3153716 Eh change -0.8227200E-06 Eh gradient norm : 0.0006225 Eh/α predicted -0.4692819E-06 ( -42.96%) displ. norm : 0.0544540 α lambda -0.2275211E-05 maximum displ.: 0.0291675 α in ANC's #3, #10, #2, ... ........................................................................ .............................. CYCLE 240 .............................. ........................................................................ 1 -190.0220843 -0.190022E+03 0.444E-03 1.33 0.0 T 2 -190.0220843 -0.111739E-07 0.266E-03 1.33 3.2 T 3 -190.0220843 0.132478E-07 0.379E-04 1.33 22.6 T 4 -190.0220843 -0.154078E-07 0.126E-04 1.33 67.6 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.547 sec * total energy : -187.3153741 Eh change -0.2550843E-05 Eh gradient norm : 0.0004355 Eh/α predicted -0.1142740E-05 ( -55.20%) displ. norm : 0.0545426 α lambda -0.1315869E-05 maximum displ.: 0.0291792 α in ANC's #3, #10, #2, ... ........................................................................ .............................. CYCLE 241 .............................. ........................................................................ 1 -190.0221223 -0.190022E+03 0.446E-03 1.33 0.0 T 2 -190.0221223 -0.105726E-07 0.267E-03 1.33 3.2 T 3 -190.0221223 0.235430E-07 0.457E-04 1.33 18.7 T 4 -190.0221223 -0.263168E-07 0.130E-04 1.33 65.9 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.546 sec * total energy : -187.3153752 Eh change -0.1107170E-05 Eh gradient norm : 0.0005692 Eh/α predicted -0.6633544E-06 ( -40.09%) displ. norm : 0.0586949 α lambda -0.1834850E-05 maximum displ.: 0.0323311 α in ANC's #3, #10, #2, ... ........................................................................ .............................. CYCLE 242 .............................. ........................................................................ 1 -190.0220962 -0.190022E+03 0.415E-03 1.33 0.0 T 2 -190.0220962 -0.667620E-08 0.246E-03 1.33 3.5 T 3 -190.0220962 0.131174E-07 0.349E-04 1.33 24.5 T 4 -190.0220962 -0.156349E-07 0.107E-04 1.33 79.9 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.545 sec * total energy : -187.3153772 Eh change -0.2004808E-05 Eh gradient norm : 0.0003541 Eh/α predicted -0.9220014E-06 ( -54.01%) displ. norm : 0.0930383 α lambda -0.2429770E-05 maximum displ.: 0.0512579 α in ANC's #3, #10, #2, ... ........................................................................ .............................. CYCLE 243 .............................. ........................................................................ 1 -190.0220468 -0.190022E+03 0.613E-03 1.33 0.0 T 2 -190.0220468 -0.154757E-07 0.365E-03 1.33 2.3 T 3 -190.0220468 0.280999E-07 0.552E-04 1.33 15.5 T 4 -190.0220468 -0.339327E-07 0.154E-04 1.33 55.5 T SCC iter. ... 0 min, 0.172 sec gradient ... 0 min, 0.546 sec * total energy : -187.3153801 Eh change -0.2861815E-05 Eh gradient norm : 0.0003273 Eh/α predicted -0.1222232E-05 ( -57.29%) displ. norm : 0.1298385 α lambda -0.2868581E-05 maximum displ.: 0.0716484 α in ANC's #3, #10, #2, ... ........................................................................ .............................. CYCLE 244 .............................. ........................................................................ 1 -190.0219795 -0.190022E+03 0.834E-03 1.33 0.0 T 2 -190.0219795 -0.204162E-07 0.498E-03 1.33 1.7 T 3 -190.0219794 0.465891E-07 0.712E-04 1.33 12.0 T 4 -190.0219795 -0.567102E-07 0.203E-04 1.33 42.2 T SCC iter. ... 0 min, 0.169 sec gradient ... 0 min, 0.544 sec * total energy : -187.3153836 Eh change -0.3472809E-05 Eh gradient norm : 0.0005099 Eh/α predicted -0.1448365E-05 ( -58.29%) displ. norm : 0.1752370 α lambda -0.3606501E-05 maximum displ.: 0.0969861 α in ANC's #3, #10, #2, ... ........................................................................ .............................. CYCLE 245 .............................. ........................................................................ 1 -190.0219208 -0.190022E+03 0.115E-02 1.33 0.0 T 2 -190.0219209 -0.280596E-07 0.688E-03 1.33 1.2 T 3 -190.0219208 0.495160E-07 0.785E-04 1.33 10.9 T 4 -190.0219209 -0.649389E-07 0.274E-04 1.33 31.2 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.545 sec * total energy : -187.3153879 Eh change -0.4343339E-05 Eh gradient norm : 0.0005755 Eh/α predicted -0.1829542E-05 ( -57.88%) displ. norm : 0.1782254 α lambda -0.3952427E-05 maximum displ.: 0.0992456 α in ANC's #3, #10, #2, ... ........................................................................ .............................. CYCLE 246 .............................. ........................................................................ 1 -190.0219505 -0.190022E+03 0.118E-02 1.33 0.0 T 2 -190.0219505 -0.268572E-07 0.707E-03 1.33 1.2 T 3 -190.0219505 0.219734E-07 0.625E-04 1.33 13.7 T 4 -190.0219505 -0.336998E-07 0.294E-04 1.33 29.0 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.544 sec * total energy : -187.3153923 Eh change -0.4392228E-05 Eh gradient norm : 0.0004581 Eh/α predicted -0.2008073E-05 ( -54.28%) displ. norm : 0.1826659 α lambda -0.3954166E-05 maximum displ.: 0.1024779 α in ANC's #3, #10, #2, ... ........................................................................ .............................. CYCLE 247 .............................. ........................................................................ 1 -190.0219973 -0.190022E+03 0.124E-02 1.33 0.0 T 2 -190.0219973 -0.289292E-07 0.746E-03 1.33 1.1 T 3 -190.0219973 0.304559E-08 0.481E-04 1.33 17.8 T 4 -190.0219973 -0.128538E-07 0.289E-04 1.33 29.6 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.544 sec * total energy : -187.3153967 Eh change -0.4344398E-05 Eh gradient norm : 0.0003077 Eh/α predicted -0.2008286E-05 ( -53.77%) displ. norm : 0.1851909 α lambda -0.3740482E-05 maximum displ.: 0.1046100 α in ANC's #3, #10, #2, ... ........................................................................ .............................. CYCLE 248 .............................. ........................................................................ 1 -190.0220665 -0.190022E+03 0.123E-02 1.33 0.0 T 2 -190.0220666 -0.282701E-07 0.739E-03 1.33 1.2 T 3 -190.0220665 0.502517E-07 0.718E-04 1.33 11.9 T 4 -190.0220666 -0.610593E-07 0.295E-04 1.33 29.0 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.545 sec * total energy : -187.3154009 Eh change -0.4193436E-05 Eh gradient norm : 0.0003562 Eh/α predicted -0.1903540E-05 ( -54.61%) displ. norm : 0.1879098 α lambda -0.3635985E-05 maximum displ.: 0.1067041 α in ANC's #3, #10, #2, ... ........................................................................ .............................. CYCLE 249 .............................. ........................................................................ 1 -190.0220519 -0.190022E+03 0.123E-02 1.33 0.0 T 2 -190.0220519 -0.247524E-07 0.737E-03 1.33 1.2 T 3 -190.0220519 0.590957E-07 0.731E-04 1.33 11.7 T 4 -190.0220520 -0.701806E-07 0.271E-04 1.33 31.5 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.545 sec * total energy : -187.3154051 Eh change -0.4266341E-05 Eh gradient norm : 0.0004810 Eh/α predicted -0.1851375E-05 ( -56.61%) displ. norm : 0.1931209 α lambda -0.4304826E-05 maximum displ.: 0.1096226 α in ANC's #3, #10, #2, ... ........................................................................ .............................. CYCLE 250 .............................. ........................................................................ 1 -190.0221902 -0.190022E+03 0.124E-02 1.33 0.0 T 2 -190.0221902 -0.245041E-07 0.740E-03 1.33 1.2 T 3 -190.0221902 0.370316E-07 0.629E-04 1.33 13.6 T 4 -190.0221902 -0.479897E-07 0.259E-04 1.33 33.0 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.544 sec * total energy : -187.3154101 Eh change -0.4934753E-05 Eh gradient norm : 0.0004860 Eh/α predicted -0.2189993E-05 ( -55.62%) displ. norm : 0.2967295 α lambda -0.5380175E-05 maximum displ.: 0.1689674 α in ANC's #3, #10, #2, ... ........................................................................ .............................. CYCLE 251 .............................. ........................................................................ 1 -190.0215523 -0.190022E+03 0.191E-02 1.33 0.0 T 2 -190.0215524 -0.644092E-07 0.114E-02 1.33 1.0 T 3 -190.0215524 0.247403E-07 0.740E-04 1.33 11.5 T 4 -190.0215524 -0.463604E-07 0.396E-04 1.33 21.6 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.544 sec * total energy : -187.3154160 Eh change -0.5897383E-05 Eh gradient norm : 0.0006519 Eh/α predicted -0.2797738E-05 ( -52.56%) displ. norm : 0.2909617 α lambda -0.5359556E-05 maximum displ.: 0.1646794 α in ANC's #3, #2, #10, ... ........................................................................ .............................. CYCLE 252 .............................. ........................................................................ 1 -190.0220181 -0.190022E+03 0.185E-02 1.33 0.0 T 2 -190.0220181 -0.671350E-07 0.110E-02 1.33 1.0 T 3 -190.0220181 0.523487E-07 0.836E-04 1.33 10.2 T 4 -190.0220182 -0.758112E-07 0.403E-04 1.33 21.2 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.544 sec * total energy : -187.3154214 Eh change -0.5468436E-05 Eh gradient norm : 0.0004842 Eh/α predicted -0.2783477E-05 ( -49.10%) displ. norm : 0.2913820 α lambda -0.3997848E-05 maximum displ.: 0.1667441 α in ANC's #3, #2, #10, ... ........................................................................ .............................. CYCLE 253 .............................. ........................................................................ 1 -190.0213585 -0.190021E+03 0.188E-02 1.33 0.0 T 2 -190.0213586 -0.741254E-07 0.112E-02 1.33 1.0 T 3 -190.0213586 0.288003E-07 0.748E-04 1.33 11.4 T 4 -190.0213586 -0.502779E-07 0.398E-04 1.33 21.5 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.545 sec * total energy : -187.3154256 Eh change -0.4159112E-05 Eh gradient norm : 0.0007512 Eh/α predicted -0.2079011E-05 ( -50.01%) displ. norm : 0.1597310 α lambda -0.4682607E-05 maximum displ.: 0.0901101 α in ANC's #3, #2, #7, ... ........................................................................ .............................. CYCLE 254 .............................. ........................................................................ 1 -190.0219219 -0.190022E+03 0.106E-02 1.33 0.0 T 2 -190.0219220 -0.284363E-07 0.628E-03 1.33 1.4 T 3 -190.0219219 0.277821E-07 0.550E-04 1.33 15.5 T 4 -190.0219220 -0.369784E-07 0.233E-04 1.33 36.7 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.543 sec * total energy : -187.3154311 Eh change -0.5511515E-05 Eh gradient norm : 0.0006114 Eh/α predicted -0.2370587E-05 ( -56.99%) displ. norm : 0.3678681 α lambda -0.8643003E-05 maximum displ.: 0.2081110 α in ANC's #3, #2, #7, ... ........................................................................ .............................. CYCLE 255 .............................. ........................................................................ 1 -190.0215474 -0.190022E+03 0.249E-02 1.33 0.0 T 2 -190.0215475 -0.121156E-06 0.149E-02 1.33 1.0 T 3 -190.0215474 0.895024E-07 0.120E-03 1.33 7.1 T 4 -190.0215476 -0.140342E-06 0.498E-04 1.33 17.2 T 5 -190.0215476 -0.590995E-08 0.244E-04 1.33 35.0 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.545 sec * total energy : -187.3154399 Eh change -0.8772750E-05 Eh gradient norm : 0.0007144 Eh/α predicted -0.4585935E-05 ( -47.73%) displ. norm : 0.2320102 α lambda -0.7172575E-05 maximum displ.: 0.1265112 α in ANC's #3, #2, #7, ... ........................................................................ .............................. CYCLE 256 .............................. ........................................................................ 1 -190.0220273 -0.190022E+03 0.173E-02 1.33 0.0 T 2 -190.0220273 -0.692624E-07 0.103E-02 1.33 1.0 T 3 -190.0220273 0.585223E-07 0.907E-04 1.33 9.4 T 4 -190.0220274 -0.827482E-07 0.384E-04 1.33 22.3 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.544 sec * total energy : -187.3154469 Eh change -0.7056028E-05 Eh gradient norm : 0.0006554 Eh/α predicted -0.3673576E-05 ( -47.94%) displ. norm : 0.2393080 α lambda -0.5876547E-05 maximum displ.: 0.1339133 α in ANC's #3, #2, #7, ... ........................................................................ .............................. CYCLE 257 .............................. ........................................................................ 1 -190.0217791 -0.190022E+03 0.175E-02 1.33 0.0 T 2 -190.0217792 -0.571687E-07 0.105E-02 1.33 1.0 T 3 -190.0217790 0.142169E-06 0.119E-03 1.33 7.2 T 4 -190.0217792 -0.171225E-06 0.361E-04 1.33 23.7 T 5 -190.0217792 -0.308791E-08 0.185E-04 1.33 46.2 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.545 sec * total energy : -187.3154531 Eh change -0.6225335E-05 Eh gradient norm : 0.0005344 Eh/α predicted -0.3017477E-05 ( -51.53%) displ. norm : 0.2435690 α lambda -0.6763610E-05 maximum displ.: 0.1336772 α in ANC's #3, #2, #7, ... ........................................................................ .............................. CYCLE 258 .............................. ........................................................................ 1 -190.0218240 -0.190022E+03 0.181E-02 1.33 0.0 T 2 -190.0218241 -0.813459E-07 0.108E-02 1.33 1.0 T 3 -190.0218238 0.266605E-06 0.165E-03 1.33 5.2 T 4 -190.0218242 -0.309491E-06 0.380E-04 1.33 22.5 T 5 -190.0218242 -0.407869E-08 0.202E-04 1.33 42.2 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.544 sec * total energy : -187.3154602 Eh change -0.7074014E-05 Eh gradient norm : 0.0004630 Eh/α predicted -0.3473619E-05 ( -50.90%) displ. norm : 0.2438557 α lambda -0.4494366E-05 maximum displ.: 0.1360469 α in ANC's #3, #2, #7, ... * RMSD in coord.: 0.3815489 α energy gain -0.1467908E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.001592360942639E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010027 0.010040 0.010052 0.010124 0.010139 0.010197 0.010297 0.010388 0.010426 0.010495 0.010526 Highest eigenvalues 2.135680 2.139277 2.177005 2.256316 2.271828 2.347948 ........................................................................ .............................. CYCLE 259 .............................. ........................................................................ 1 -190.0214355 -0.190021E+03 0.167E-02 1.33 0.0 T 2 -190.0214355 -0.667830E-07 0.998E-03 1.33 1.0 T 3 -190.0214354 0.141530E-06 0.123E-03 1.33 7.0 T 4 -190.0214356 -0.171915E-06 0.341E-04 1.33 25.1 T 5 -190.0214356 -0.351531E-08 0.183E-04 1.33 46.7 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.544 sec * total energy : -187.3154651 Eh change -0.4890009E-05 Eh gradient norm : 0.0006654 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0165038 α lambda -0.2652855E-05 maximum displ.: 0.0065893 α in ANC's #13, #6, #10, ... ........................................................................ .............................. CYCLE 260 .............................. ........................................................................ 1 -190.0221626 -0.190022E+03 0.269E-03 1.33 0.0 T 2 -190.0221626 -0.114524E-07 0.162E-03 1.33 5.3 T 3 -190.0221626 0.223333E-07 0.426E-04 1.33 20.1 T 4 -190.0221626 -0.229221E-07 0.139E-04 1.33 61.3 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.545 sec * total energy : -187.3154680 Eh change -0.2865312E-05 Eh gradient norm : 0.0003030 Eh/α predicted -0.1326706E-05 ( -53.70%) displ. norm : 0.0432872 α lambda -0.3887812E-05 maximum displ.: 0.0182780 α in ANC's #13, #6, #10, ... ........................................................................ .............................. CYCLE 261 .............................. ........................................................................ 1 -190.0226784 -0.190023E+03 0.568E-03 1.33 0.0 T 2 -190.0226784 -0.186729E-07 0.342E-03 1.33 2.5 T 3 -190.0226783 0.507283E-07 0.687E-04 1.33 12.4 T 4 -190.0226784 -0.558420E-07 0.188E-04 1.33 45.4 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.543 sec * total energy : -187.3154722 Eh change -0.4194793E-05 Eh gradient norm : 0.0006092 Eh/α predicted -0.1946715E-05 ( -53.59%) displ. norm : 0.0621538 α lambda -0.3776428E-05 maximum displ.: 0.0273451 α in ANC's #13, #6, #10, ... ........................................................................ .............................. CYCLE 262 .............................. ........................................................................ 1 -190.0224395 -0.190022E+03 0.727E-03 1.33 0.0 T 2 -190.0224395 -0.180478E-07 0.436E-03 1.33 2.0 T 3 -190.0224395 0.671144E-07 0.730E-04 1.33 11.7 T 4 -190.0224395 -0.745323E-07 0.200E-04 1.33 42.7 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.543 sec * total energy : -187.3154761 Eh change -0.3888467E-05 Eh gradient norm : 0.0006328 Eh/α predicted -0.1894854E-05 ( -51.27%) displ. norm : 0.0638312 α lambda -0.2942984E-05 maximum displ.: 0.0290615 α in ANC's #13, #6, #10, ... ........................................................................ .............................. CYCLE 263 .............................. ........................................................................ 1 -190.0221567 -0.190022E+03 0.653E-03 1.33 0.0 T 2 -190.0221567 -0.133959E-07 0.389E-03 1.33 2.2 T 3 -190.0221567 0.360234E-07 0.539E-04 1.33 15.9 T 4 -190.0221567 -0.424567E-07 0.158E-04 1.33 54.2 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.542 sec * total energy : -187.3154791 Eh change -0.3028877E-05 Eh gradient norm : 0.0004790 Eh/α predicted -0.1474322E-05 ( -51.32%) displ. norm : 0.0664988 α lambda -0.2978200E-05 maximum displ.: 0.0311313 α in ANC's #13, #6, #10, ... ........................................................................ .............................. CYCLE 264 .............................. ........................................................................ 1 -190.0218694 -0.190022E+03 0.613E-03 1.33 0.0 T 2 -190.0218694 -0.178541E-07 0.364E-03 1.33 2.3 T 3 -190.0218694 0.231761E-07 0.474E-04 1.33 18.0 T 4 -190.0218694 -0.275045E-07 0.187E-04 1.33 45.7 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.543 sec * total energy : -187.3154820 Eh change -0.2938491E-05 Eh gradient norm : 0.0004245 Eh/α predicted -0.1496490E-05 ( -49.07%) displ. norm : 0.0693583 α lambda -0.2947057E-05 maximum displ.: 0.0323405 α in ANC's #13, #6, #10, ... ........................................................................ .............................. CYCLE 265 .............................. ........................................................................ 1 -190.0216914 -0.190022E+03 0.559E-03 1.33 0.0 T 2 -190.0216914 -0.208187E-07 0.332E-03 1.33 2.6 T 3 -190.0216914 0.297001E-07 0.597E-04 1.33 14.3 T 4 -190.0216914 -0.352020E-07 0.200E-04 1.33 42.7 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.544 sec * total energy : -187.3154852 Eh change -0.3215275E-05 Eh gradient norm : 0.0005048 Eh/α predicted -0.1480369E-05 ( -53.96%) displ. norm : 0.0723354 α lambda -0.2774206E-05 maximum displ.: 0.0329495 α in ANC's #13, #6, #10, ... ........................................................................ .............................. CYCLE 266 .............................. ........................................................................ 1 -190.0218922 -0.190022E+03 0.541E-03 1.33 0.0 T 2 -190.0218922 -0.184145E-07 0.323E-03 1.33 2.6 T 3 -190.0218922 0.662902E-07 0.818E-04 1.33 10.4 T 4 -190.0218922 -0.745893E-07 0.201E-04 1.33 42.5 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.542 sec * total energy : -187.3154883 Eh change -0.3078135E-05 Eh gradient norm : 0.0004940 Eh/α predicted -0.1391066E-05 ( -54.81%) displ. norm : 0.0772356 α lambda -0.2834400E-05 maximum displ.: 0.0341497 α in ANC's #13, #6, #10, ... ........................................................................ .............................. CYCLE 267 .............................. ........................................................................ 1 -190.0221945 -0.190022E+03 0.545E-03 1.33 0.0 T 2 -190.0221945 -0.154542E-07 0.325E-03 1.33 2.6 T 3 -190.0221944 0.104776E-06 0.960E-04 1.33 8.9 T 4 -190.0221945 -0.117028E-06 0.178E-04 1.33 48.1 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.542 sec * total energy : -187.3154913 Eh change -0.3019395E-05 Eh gradient norm : 0.0004368 Eh/α predicted -0.1421442E-05 ( -52.92%) displ. norm : 0.1055080 α lambda -0.3414285E-05 maximum displ.: 0.0457977 α in ANC's #13, #6, #10, ... ........................................................................ .............................. CYCLE 268 .............................. ........................................................................ 1 -190.0224102 -0.190022E+03 0.749E-03 1.33 0.0 T 2 -190.0224103 -0.233962E-07 0.446E-03 1.33 1.9 T 3 -190.0224101 0.146239E-06 0.115E-03 1.33 7.4 T 4 -190.0224103 -0.165385E-06 0.185E-04 1.33 46.3 T 5 -190.0224103 -0.699032E-09 0.114E-04 1.33 75.1 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.542 sec * total energy : -187.3154947 Eh change -0.3390295E-05 Eh gradient norm : 0.0005238 Eh/α predicted -0.1722291E-05 ( -49.20%) displ. norm : 0.1081885 α lambda -0.3369909E-05 maximum displ.: 0.0458737 α in ANC's #13, #6, #10, ... ........................................................................ .............................. CYCLE 269 .............................. ........................................................................ 1 -190.0224268 -0.190022E+03 0.760E-03 1.33 0.0 T 2 -190.0224269 -0.228067E-07 0.451E-03 1.33 1.9 T 3 -190.0224267 0.132940E-06 0.117E-03 1.33 7.3 T 4 -190.0224269 -0.152590E-06 0.176E-04 1.33 48.6 T 5 -190.0224269 -0.434284E-09 0.101E-04 1.33 84.5 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.544 sec * total energy : -187.3154981 Eh change -0.3360522E-05 Eh gradient norm : 0.0005226 Eh/α predicted -0.1696549E-05 ( -49.52%) displ. norm : 0.1111949 α lambda -0.3229201E-05 maximum displ.: 0.0465703 α in ANC's #6, #13, #10, ... ........................................................................ .............................. CYCLE 270 .............................. ........................................................................ 1 -190.0222851 -0.190022E+03 0.773E-03 1.33 0.0 T 2 -190.0222851 -0.226285E-07 0.458E-03 1.33 1.9 T 3 -190.0222850 0.128690E-06 0.114E-03 1.33 7.5 T 4 -190.0222851 -0.147939E-06 0.183E-04 1.33 46.7 T 5 -190.0222851 -0.751299E-09 0.113E-04 1.33 75.5 T SCC iter. ... 0 min, 0.225 sec gradient ... 0 min, 0.573 sec * total energy : -187.3155015 Eh change -0.3402272E-05 Eh gradient norm : 0.0004203 Eh/α predicted -0.1624147E-05 ( -52.26%) displ. norm : 0.1146032 α lambda -0.3053668E-05 maximum displ.: 0.0483352 α in ANC's #6, #13, #10, ... ........................................................................ .............................. CYCLE 271 .............................. ........................................................................ 1 -190.0220014 -0.190022E+03 0.807E-03 1.33 0.0 T 2 -190.0220014 -0.273243E-07 0.478E-03 1.33 1.8 T 3 -190.0220012 0.204811E-06 0.137E-03 1.33 6.2 T 4 -190.0220014 -0.232103E-06 0.207E-04 1.33 41.3 T 5 -190.0220014 -0.115298E-08 0.132E-04 1.33 64.9 T SCC iter. ... 0 min, 0.219 sec gradient ... 0 min, 0.613 sec * total energy : -187.3155048 Eh change -0.3267921E-05 Eh gradient norm : 0.0003884 Eh/α predicted -0.1536408E-05 ( -52.99%) displ. norm : 0.1183922 α lambda -0.2993746E-05 maximum displ.: 0.0499450 α in ANC's #6, #5, #13, ... ........................................................................ .............................. CYCLE 272 .............................. ........................................................................ 1 -190.0218007 -0.190022E+03 0.847E-03 1.33 0.0 T 2 -190.0218007 -0.318799E-07 0.501E-03 1.33 1.7 T 3 -190.0218006 0.151690E-06 0.121E-03 1.33 7.1 T 4 -190.0218007 -0.175308E-06 0.225E-04 1.33 37.9 T 5 -190.0218007 -0.108315E-08 0.141E-04 1.33 60.6 T SCC iter. ... 0 min, 0.216 sec gradient ... 0 min, 0.574 sec * total energy : -187.3155081 Eh change -0.3361339E-05 Eh gradient norm : 0.0004755 Eh/α predicted -0.1509894E-05 ( -55.08%) displ. norm : 0.1254963 α lambda -0.3447084E-05 maximum displ.: 0.0524863 α in ANC's #6, #5, #7, ... ........................................................................ .............................. CYCLE 273 .............................. ........................................................................ 1 -190.0217729 -0.190022E+03 0.932E-03 1.33 0.0 T 2 -190.0217729 -0.354953E-07 0.553E-03 1.33 1.5 T 3 -190.0217728 0.129767E-06 0.118E-03 1.33 7.3 T 4 -190.0217729 -0.154160E-06 0.252E-04 1.33 33.9 T 5 -190.0217729 -0.952951E-09 0.145E-04 1.33 59.0 T SCC iter. ... 0 min, 0.225 sec gradient ... 0 min, 0.585 sec * total energy : -187.3155119 Eh change -0.3750864E-05 Eh gradient norm : 0.0005240 Eh/α predicted -0.1737763E-05 ( -53.67%) displ. norm : 0.1284846 α lambda -0.3321609E-05 maximum displ.: 0.0538067 α in ANC's #6, #5, #7, ... ........................................................................ .............................. CYCLE 274 .............................. ........................................................................ 1 -190.0218137 -0.190022E+03 0.965E-03 1.33 0.0 T 2 -190.0218137 -0.448815E-07 0.571E-03 1.33 1.5 T 3 -190.0218136 0.128301E-06 0.116E-03 1.33 7.4 T 4 -190.0218138 -0.151840E-06 0.271E-04 1.33 31.5 T 5 -190.0218138 -0.227604E-08 0.153E-04 1.33 55.8 T SCC iter. ... 0 min, 0.212 sec gradient ... 0 min, 0.566 sec * total energy : -187.3155154 Eh change -0.3507858E-05 Eh gradient norm : 0.0004602 Eh/α predicted -0.1677737E-05 ( -52.17%) displ. norm : 0.1301891 α lambda -0.2797779E-05 maximum displ.: 0.0547947 α in ANC's #6, #5, #7, ... ........................................................................ .............................. CYCLE 275 .............................. ........................................................................ 1 -190.0219247 -0.190022E+03 0.978E-03 1.33 0.0 T 2 -190.0219248 -0.411425E-07 0.578E-03 1.33 1.5 T 3 -190.0219246 0.174899E-06 0.131E-03 1.33 6.5 T 4 -190.0219248 -0.204033E-06 0.249E-04 1.33 34.3 T 5 -190.0219248 -0.151672E-08 0.153E-04 1.33 55.7 T SCC iter. ... 0 min, 0.215 sec gradient ... 0 min, 0.576 sec * total energy : -187.3155184 Eh change -0.3049649E-05 Eh gradient norm : 0.0003910 Eh/α predicted -0.1412525E-05 ( -53.68%) displ. norm : 0.1318131 α lambda -0.2611323E-05 maximum displ.: 0.0554312 α in ANC's #6, #5, #7, ... ........................................................................ .............................. CYCLE 276 .............................. ........................................................................ 1 -190.0220729 -0.190022E+03 0.968E-03 1.33 0.0 T 2 -190.0220729 -0.392174E-07 0.572E-03 1.33 1.5 T 3 -190.0220727 0.207998E-06 0.133E-03 1.33 6.4 T 4 -190.0220730 -0.239216E-06 0.242E-04 1.33 35.3 T 5 -190.0220730 -0.970260E-09 0.146E-04 1.33 58.7 T SCC iter. ... 0 min, 0.223 sec gradient ... 0 min, 0.570 sec * total energy : -187.3155215 Eh change -0.3055749E-05 Eh gradient norm : 0.0003854 Eh/α predicted -0.1318738E-05 ( -56.84%) displ. norm : 0.1367278 α lambda -0.3115582E-05 maximum displ.: 0.0570727 α in ANC's #6, #5, #7, ... ........................................................................ .............................. CYCLE 277 .............................. ........................................................................ 1 -190.0221324 -0.190022E+03 0.100E-02 1.33 0.0 T 2 -190.0221325 -0.410237E-07 0.595E-03 1.33 1.4 T 3 -190.0221323 0.132047E-06 0.112E-03 1.33 7.6 T 4 -190.0221325 -0.157496E-06 0.263E-04 1.33 32.5 T 5 -190.0221325 -0.107991E-08 0.150E-04 1.33 57.0 T SCC iter. ... 0 min, 0.218 sec gradient ... 0 min, 0.552 sec * total energy : -187.3155251 Eh change -0.3587274E-05 Eh gradient norm : 0.0004279 Eh/α predicted -0.1571656E-05 ( -56.19%) displ. norm : 0.1465799 α lambda -0.3836642E-05 maximum displ.: 0.0592141 α in ANC's #6, #5, #7, ... ........................................................................ .............................. CYCLE 278 .............................. ........................................................................ 1 -190.0221672 -0.190022E+03 0.104E-02 1.34 0.0 T 2 -190.0221672 -0.370006E-07 0.618E-03 1.34 1.4 T 3 -190.0221671 0.861215E-07 0.964E-04 1.34 8.9 T 4 -190.0221672 -0.106771E-06 0.289E-04 1.34 29.6 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.583 sec * total energy : -187.3155294 Eh change -0.4322502E-05 Eh gradient norm : 0.0004881 Eh/α predicted -0.1939920E-05 ( -55.12%) displ. norm : 0.2078559 α lambda -0.4415873E-05 maximum displ.: 0.0827595 α in ANC's #6, #5, #7, ... ........................................................................ .............................. CYCLE 279 .............................. ........................................................................ 1 -190.0219631 -0.190022E+03 0.147E-02 1.34 0.0 T 2 -190.0219632 -0.552230E-07 0.876E-03 1.34 1.0 T 3 -190.0219630 0.188716E-06 0.137E-03 1.34 6.2 T 4 -190.0219632 -0.224837E-06 0.389E-04 1.34 22.0 T 5 -190.0219632 -0.210400E-08 0.225E-04 1.34 38.0 T SCC iter. ... 0 min, 0.224 sec gradient ... 0 min, 0.580 sec * total energy : -187.3155344 Eh change -0.5014426E-05 Eh gradient norm : 0.0004879 Eh/α predicted -0.2254752E-05 ( -55.03%) displ. norm : 0.2086765 α lambda -0.3360855E-05 maximum displ.: 0.0823981 α in ANC's #6, #5, #7, ... ........................................................................ .............................. CYCLE 280 .............................. ........................................................................ 1 -190.0217771 -0.190022E+03 0.144E-02 1.34 0.0 T 2 -190.0217772 -0.508665E-07 0.860E-03 1.34 1.0 T 3 -190.0217770 0.167776E-06 0.131E-03 1.34 6.5 T 4 -190.0217772 -0.199049E-06 0.357E-04 1.34 23.9 T 5 -190.0217772 -0.186165E-08 0.211E-04 1.34 40.5 T SCC iter. ... 0 min, 0.223 sec gradient ... 0 min, 0.581 sec * total energy : -187.3155387 Eh change -0.4287687E-05 Eh gradient norm : 0.0004824 Eh/α predicted -0.1717263E-05 ( -59.95%) displ. norm : 0.2094531 α lambda -0.3561640E-05 maximum displ.: 0.0822987 α in ANC's #5, #6, #7, ... ........................................................................ .............................. CYCLE 281 .............................. ........................................................................ 1 -190.0217937 -0.190022E+03 0.143E-02 1.34 0.0 T 2 -190.0217938 -0.478014E-07 0.856E-03 1.34 1.0 T 3 -190.0217937 0.985534E-07 0.102E-03 1.34 8.3 T 4 -190.0217938 -0.119428E-06 0.359E-04 1.34 23.8 T 5 -190.0217938 -0.361086E-08 0.204E-04 1.34 41.8 T SCC iter. ... 0 min, 0.219 sec gradient ... 0 min, 0.585 sec * total energy : -187.3155433 Eh change -0.4645788E-05 Eh gradient norm : 0.0004769 Eh/α predicted -0.1818815E-05 ( -60.85%) displ. norm : 0.2134891 α lambda -0.4603307E-05 maximum displ.: 0.0842149 α in ANC's #5, #6, #7, ... ........................................................................ .............................. CYCLE 282 .............................. ........................................................................ 1 -190.0218889 -0.190022E+03 0.142E-02 1.34 0.0 T 2 -190.0218890 -0.574724E-07 0.854E-03 1.34 1.0 T 3 -190.0218889 0.488028E-07 0.813E-04 1.34 10.5 T 4 -190.0218890 -0.624682E-07 0.378E-04 1.34 22.6 T SCC iter. ... 0 min, 0.172 sec gradient ... 0 min, 0.561 sec * total energy : -187.3155487 Eh change -0.5313759E-05 Eh gradient norm : 0.0004483 Eh/α predicted -0.2350904E-05 ( -55.76%) displ. norm : 0.2197056 α lambda -0.4992573E-05 maximum displ.: 0.0865184 α in ANC's #5, #6, #7, ... ........................................................................ .............................. CYCLE 283 .............................. ........................................................................ 1 -190.0220002 -0.190022E+03 0.141E-02 1.34 0.0 T 2 -190.0220002 -0.530268E-07 0.845E-03 1.34 1.0 T 3 -190.0220002 0.317820E-07 0.694E-04 1.34 12.3 T 4 -190.0220002 -0.415612E-07 0.374E-04 1.34 22.8 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.562 sec * total energy : -187.3155541 Eh change -0.5403950E-05 Eh gradient norm : 0.0004493 Eh/α predicted -0.2553971E-05 ( -52.74%) displ. norm : 0.2256156 α lambda -0.4740555E-05 maximum displ.: 0.0884977 α in ANC's #5, #6, #7, ... ........................................................................ .............................. CYCLE 284 .............................. ........................................................................ 1 -190.0220229 -0.190022E+03 0.140E-02 1.34 0.0 T 2 -190.0220229 -0.526701E-07 0.836E-03 1.34 1.0 T 3 -190.0220229 0.594153E-07 0.788E-04 1.34 10.8 T 4 -190.0220229 -0.736552E-07 0.348E-04 1.34 24.6 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.562 sec * total energy : -187.3155592 Eh change -0.5134713E-05 Eh gradient norm : 0.0004430 Eh/α predicted -0.2427885E-05 ( -52.72%) displ. norm : 0.2331181 α lambda -0.4779583E-05 maximum displ.: 0.0904989 α in ANC's #5, #8, #6, ... ........................................................................ .............................. CYCLE 285 .............................. ........................................................................ 1 -190.0220452 -0.190022E+03 0.140E-02 1.34 0.0 T 2 -190.0220453 -0.416940E-07 0.839E-03 1.34 1.0 T 3 -190.0220451 0.137684E-06 0.102E-03 1.34 8.4 T 4 -190.0220453 -0.161653E-06 0.313E-04 1.34 27.3 T 5 -190.0220453 -0.247098E-08 0.161E-04 1.34 53.2 T SCC iter. ... 0 min, 0.219 sec gradient ... 0 min, 0.568 sec * total energy : -187.3155645 Eh change -0.5329552E-05 Eh gradient norm : 0.0004392 Eh/α predicted -0.2451720E-05 ( -54.00%) displ. norm : 0.3131274 α lambda -0.5748312E-05 maximum displ.: 0.1205150 α in ANC's #5, #8, #6, ... ........................................................................ .............................. CYCLE 286 .............................. ........................................................................ 1 -190.0218295 -0.190022E+03 0.188E-02 1.34 0.0 T 2 -190.0218296 -0.772636E-07 0.112E-02 1.34 1.0 T 3 -190.0218294 0.181495E-06 0.126E-03 1.34 6.8 T 4 -190.0218296 -0.221316E-06 0.416E-04 1.34 20.5 T 5 -190.0218296 -0.356778E-08 0.213E-04 1.34 40.2 T SCC iter. ... 0 min, 0.216 sec gradient ... 0 min, 0.582 sec * total energy : -187.3155713 Eh change -0.6745733E-05 Eh gradient norm : 0.0004871 Eh/α predicted -0.3002021E-05 ( -55.50%) displ. norm : 0.3150755 α lambda -0.5932213E-05 maximum displ.: 0.1189415 α in ANC's #5, #8, #3, ... ........................................................................ .............................. CYCLE 287 .............................. ........................................................................ 1 -190.0217060 -0.190022E+03 0.192E-02 1.34 0.0 T 2 -190.0217061 -0.765091E-07 0.115E-02 1.34 1.0 T 3 -190.0217060 0.872480E-07 0.101E-03 1.34 8.4 T 4 -190.0217061 -0.121199E-06 0.446E-04 1.34 19.2 T 5 -190.0217061 -0.557458E-08 0.194E-04 1.34 44.0 T SCC iter. ... 0 min, 0.210 sec gradient ... 0 min, 0.561 sec * total energy : -187.3155780 Eh change -0.6720820E-05 Eh gradient norm : 0.0005341 Eh/α predicted -0.3100191E-05 ( -53.87%) displ. norm : 0.3150734 α lambda -0.5720419E-05 maximum displ.: 0.1186041 α in ANC's #3, #5, #8, ... ........................................................................ .............................. CYCLE 288 .............................. ........................................................................ 1 -190.0215572 -0.190022E+03 0.199E-02 1.34 0.0 T 2 -190.0215573 -0.875770E-07 0.119E-02 1.34 1.0 T 3 -190.0215572 0.722478E-07 0.105E-03 1.34 8.1 T 4 -190.0215574 -0.108479E-06 0.490E-04 1.34 17.4 T 5 -190.0215574 -0.623660E-08 0.238E-04 1.34 36.0 T SCC iter. ... 0 min, 0.207 sec gradient ... 0 min, 0.545 sec * total energy : -187.3155847 Eh change -0.6745161E-05 Eh gradient norm : 0.0005607 Eh/α predicted -0.2991340E-05 ( -55.65%) displ. norm : 0.3104401 α lambda -0.5344035E-05 maximum displ.: 0.1206498 α in ANC's #3, #1, #8, ... ........................................................................ .............................. CYCLE 289 .............................. ........................................................................ 1 -190.0216420 -0.190022E+03 0.207E-02 1.34 0.0 T 2 -190.0216421 -0.875125E-07 0.125E-02 1.34 1.0 T 3 -190.0216420 0.844270E-07 0.114E-03 1.34 7.5 T 4 -190.0216421 -0.126635E-06 0.495E-04 1.34 17.2 T 5 -190.0216421 -0.371392E-08 0.252E-04 1.34 33.9 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.544 sec * total energy : -187.3155916 Eh change -0.6870048E-05 Eh gradient norm : 0.0005451 Eh/α predicted -0.2789829E-05 ( -59.39%) displ. norm : 0.3087152 α lambda -0.5703030E-05 maximum displ.: 0.1237871 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 290 .............................. ........................................................................ 1 -190.0215410 -0.190022E+03 0.215E-02 1.33 0.0 T 2 -190.0215411 -0.986563E-07 0.129E-02 1.33 1.0 T 3 -190.0215409 0.173581E-06 0.144E-03 1.33 5.9 T 4 -190.0215411 -0.227571E-06 0.508E-04 1.33 16.8 T 5 -190.0215411 -0.297197E-08 0.282E-04 1.33 30.3 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.543 sec * total energy : -187.3155991 Eh change -0.7518213E-05 Eh gradient norm : 0.0006165 Eh/α predicted -0.2976992E-05 ( -60.40%) displ. norm : 0.3071499 α lambda -0.7358496E-05 maximum displ.: 0.1284591 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 291 .............................. ........................................................................ 1 -190.0219464 -0.190022E+03 0.230E-02 1.33 0.0 T 2 -190.0219465 -0.101137E-06 0.138E-02 1.33 1.0 T 3 -190.0219463 0.183740E-06 0.150E-03 1.33 5.7 T 4 -190.0219466 -0.243943E-06 0.537E-04 1.33 15.9 T 5 -190.0219466 -0.106621E-08 0.282E-04 1.33 30.3 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.544 sec * total energy : -187.3156084 Eh change -0.9248367E-05 Eh gradient norm : 0.0006063 Eh/α predicted -0.3836554E-05 ( -58.52%) displ. norm : 0.3168948 α lambda -0.8808277E-05 maximum displ.: 0.1352327 α in ANC's #3, #6, #1, ... ........................................................................ .............................. CYCLE 292 .............................. ........................................................................ 1 -190.0214004 -0.190021E+03 0.240E-02 1.33 0.0 T 2 -190.0214005 -0.146471E-06 0.144E-02 1.33 1.0 T 3 -190.0214003 0.220378E-06 0.172E-03 1.33 5.0 T 4 -190.0214006 -0.294842E-06 0.624E-04 1.33 13.7 T 5 -190.0214006 -0.627816E-08 0.327E-04 1.33 26.1 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.543 sec * total energy : -187.3156176 Eh change -0.9241049E-05 Eh gradient norm : 0.0008075 Eh/α predicted -0.4604328E-05 ( -50.18%) displ. norm : 0.3139723 α lambda -0.8289197E-05 maximum displ.: 0.1413224 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 293 .............................. ........................................................................ 1 -190.0221333 -0.190022E+03 0.240E-02 1.34 0.0 T 2 -190.0221335 -0.146477E-06 0.144E-02 1.34 1.0 T 3 -190.0221333 0.134278E-06 0.145E-03 1.34 5.9 T 4 -190.0221335 -0.191403E-06 0.638E-04 1.34 13.4 T 5 -190.0221335 -0.765857E-08 0.365E-04 1.34 23.4 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.544 sec * total energy : -187.3156266 Eh change -0.8974161E-05 Eh gradient norm : 0.0006981 Eh/α predicted -0.4330501E-05 ( -51.74%) displ. norm : 0.3173042 α lambda -0.6469918E-05 maximum displ.: 0.1402428 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 294 .............................. ........................................................................ 1 -190.0211394 -0.190021E+03 0.233E-02 1.34 0.0 T 2 -190.0211395 -0.139390E-06 0.140E-02 1.34 1.0 T 3 -190.0211394 0.146105E-06 0.146E-03 1.34 5.8 T 4 -190.0211396 -0.208230E-06 0.580E-04 1.34 14.7 T 5 -190.0211396 -0.626392E-08 0.310E-04 1.34 27.6 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.543 sec * total energy : -187.3156332 Eh change -0.6626707E-05 Eh gradient norm : 0.0007488 Eh/α predicted -0.3383500E-05 ( -48.94%) displ. norm : 0.1819768 α lambda -0.6027775E-05 maximum displ.: 0.0868811 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 295 .............................. ........................................................................ 1 -190.0217500 -0.190022E+03 0.125E-02 1.34 0.0 T 2 -190.0217501 -0.508813E-07 0.745E-03 1.34 1.1 T 3 -190.0217500 0.727674E-07 0.912E-04 1.34 9.4 T 4 -190.0217501 -0.902332E-07 0.332E-04 1.34 25.8 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.544 sec * total energy : -187.3156405 Eh change -0.7243540E-05 Eh gradient norm : 0.0006084 Eh/α predicted -0.3059138E-05 ( -57.77%) displ. norm : 0.3295645 α lambda -0.1122774E-04 maximum displ.: 0.1568782 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 296 .............................. ........................................................................ 1 -190.0218653 -0.190022E+03 0.222E-02 1.34 0.0 T 2 -190.0218654 -0.120944E-06 0.133E-02 1.34 1.0 T 3 -190.0218650 0.419628E-06 0.180E-03 1.34 4.7 T 4 -190.0218655 -0.478686E-06 0.559E-04 1.34 15.3 T 5 -190.0218655 -0.143870E-07 0.303E-04 1.34 28.2 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.547 sec * total energy : -187.3156534 Eh change -0.1290018E-04 Eh gradient norm : 0.0009919 Eh/α predicted -0.5889236E-05 ( -54.35%) displ. norm : 0.4036947 α lambda -0.1270169E-04 maximum displ.: 0.1958388 α in ANC's #3, #1, #6, ... ........................................................................ .............................. CYCLE 297 .............................. ........................................................................ 1 -190.0214469 -0.190021E+03 0.272E-02 1.34 0.0 T 2 -190.0214471 -0.195586E-06 0.163E-02 1.34 1.0 T 3 -190.0214470 0.108609E-06 0.139E-03 1.34 6.1 T 4 -190.0214471 -0.180669E-06 0.681E-04 1.34 12.5 T 5 -190.0214472 -0.140019E-07 0.366E-04 1.34 23.3 T SCC iter. ... 0 min, 0.216 sec gradient ... 0 min, 0.560 sec * total energy : -187.3156674 Eh change -0.1400932E-04 Eh gradient norm : 0.0012125 Eh/α predicted -0.6814230E-05 ( -51.36%) displ. norm : 0.4050863 α lambda -0.1259420E-04 maximum displ.: 0.1985659 α in ANC's #3, #1, #2, ... ........................................................................ .............................. CYCLE 298 .............................. ........................................................................ 1 -190.0209795 -0.190021E+03 0.282E-02 1.34 0.0 T 2 -190.0209797 -0.161288E-06 0.169E-02 1.34 1.0 T 3 -190.0209796 0.117388E-06 0.142E-03 1.34 6.0 T 4 -190.0209798 -0.184313E-06 0.689E-04 1.34 12.4 T 5 -190.0209798 -0.851060E-08 0.371E-04 1.34 23.1 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.548 sec * total energy : -187.3156817 Eh change -0.1437650E-04 Eh gradient norm : 0.0012867 Eh/α predicted -0.6757599E-05 ( -53.00%) displ. norm : 0.4027295 α lambda -0.1407340E-04 maximum displ.: 0.2036931 α in ANC's #3, #1, #2, ... * RMSD in coord.: 0.6094138 α energy gain -0.2215247E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.001614919613147E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010028 0.010040 0.010055 0.010130 0.010137 0.010188 0.010289 0.010363 0.010416 0.010496 0.010536 Highest eigenvalues 2.135267 2.139385 2.175919 2.255122 2.273263 2.351129 ........................................................................ .............................. CYCLE 299 .............................. ........................................................................ 1 -190.0211016 -0.190021E+03 0.289E-02 1.34 0.0 T 2 -190.0211019 -0.223700E-06 0.173E-02 1.34 1.0 T 3 -190.0211016 0.314078E-06 0.198E-03 1.34 4.3 T 4 -190.0211020 -0.405539E-06 0.741E-04 1.34 11.5 T 5 -190.0211020 -0.139540E-07 0.443E-04 1.34 19.3 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.542 sec * total energy : -187.3156973 Eh change -0.1554898E-04 Eh gradient norm : 0.0011846 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0227744 α lambda -0.6005162E-05 maximum displ.: 0.0080544 α in ANC's #25, #18, #33, ... ........................................................................ .............................. CYCLE 300 .............................. ........................................................................ 1 -190.0219738 -0.190022E+03 0.366E-03 1.34 0.0 T 2 -190.0219738 -0.538457E-07 0.217E-03 1.34 3.9 T 3 -190.0219738 0.267865E-07 0.652E-04 1.34 13.1 T 4 -190.0219738 -0.274686E-07 0.263E-04 1.34 32.4 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.543 sec * total energy : -187.3157033 Eh change -0.5968915E-05 Eh gradient norm : 0.0004410 Eh/α predicted -0.3003632E-05 ( -49.68%) displ. norm : 0.0411173 α lambda -0.4583536E-05 maximum displ.: 0.0154291 α in ANC's #18, #25, #10, ... ........................................................................ .............................. CYCLE 301 .............................. ........................................................................ 1 -190.0222918 -0.190022E+03 0.493E-03 1.34 0.0 T 2 -190.0222919 -0.258916E-07 0.300E-03 1.34 2.8 T 3 -190.0222918 0.316408E-07 0.656E-04 1.34 13.0 T 4 -190.0222919 -0.350661E-07 0.257E-04 1.34 33.2 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.543 sec * total energy : -187.3157086 Eh change -0.5366612E-05 Eh gradient norm : 0.0007108 Eh/α predicted -0.2469690E-05 ( -53.98%) displ. norm : 0.0608790 α lambda -0.4740096E-05 maximum displ.: 0.0251157 α in ANC's #18, #10, #25, ... ........................................................................ .............................. CYCLE 302 .............................. ........................................................................ 1 -190.0221412 -0.190022E+03 0.638E-03 1.34 0.0 T 2 -190.0221412 -0.248970E-07 0.388E-03 1.34 2.2 T 3 -190.0221411 0.113366E-06 0.105E-03 1.34 8.1 T 4 -190.0221412 -0.127051E-06 0.288E-04 1.34 29.7 T 5 -190.0221412 -0.160682E-08 0.172E-04 1.34 49.6 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.543 sec * total energy : -187.3157132 Eh change -0.4554305E-05 Eh gradient norm : 0.0005739 Eh/α predicted -0.2374570E-05 ( -47.86%) displ. norm : 0.0457748 α lambda -0.2570988E-05 maximum displ.: 0.0190731 α in ANC's #18, #10, #4, ... ........................................................................ .............................. CYCLE 303 .............................. ........................................................................ 1 -190.0219867 -0.190022E+03 0.434E-03 1.34 0.0 T 2 -190.0219867 -0.949157E-08 0.260E-03 1.34 3.3 T 3 -190.0219867 0.179442E-07 0.439E-04 1.34 19.5 T 4 -190.0219867 -0.213488E-07 0.140E-04 1.34 60.9 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.543 sec * total energy : -187.3157159 Eh change -0.2743312E-05 Eh gradient norm : 0.0003947 Eh/α predicted -0.1293282E-05 ( -52.86%) displ. norm : 0.0638995 α lambda -0.3238312E-05 maximum displ.: 0.0272785 α in ANC's #10, #18, #3, ... ........................................................................ .............................. CYCLE 304 .............................. ........................................................................ 1 -190.0217515 -0.190022E+03 0.557E-03 1.34 0.0 T 2 -190.0217516 -0.198432E-07 0.334E-03 1.34 2.6 T 3 -190.0217515 0.260920E-07 0.510E-04 1.34 16.7 T 4 -190.0217516 -0.302603E-07 0.166E-04 1.34 51.4 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.543 sec * total energy : -187.3157194 Eh change -0.3491577E-05 Eh gradient norm : 0.0004214 Eh/α predicted -0.1628151E-05 ( -53.37%) displ. norm : 0.0870612 α lambda -0.4054164E-05 maximum displ.: 0.0376578 α in ANC's #10, #18, #3, ... ........................................................................ .............................. CYCLE 305 .............................. ........................................................................ 1 -190.0215545 -0.190022E+03 0.742E-03 1.34 0.0 T 2 -190.0215545 -0.271264E-07 0.445E-03 1.34 1.9 T 3 -190.0215545 0.287156E-07 0.555E-04 1.34 15.4 T 4 -190.0215545 -0.327348E-07 0.225E-04 1.34 37.9 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.542 sec * total energy : -187.3157234 Eh change -0.3970390E-05 Eh gradient norm : 0.0007098 Eh/α predicted -0.2036677E-05 ( -48.70%) displ. norm : 0.0896734 α lambda -0.3646004E-05 maximum displ.: 0.0391366 α in ANC's #10, #18, #3, ... ........................................................................ .............................. CYCLE 306 .............................. ........................................................................ 1 -190.0216195 -0.190022E+03 0.714E-03 1.34 0.0 T 2 -190.0216195 -0.168205E-07 0.426E-03 1.34 2.0 T 3 -190.0216194 0.789535E-07 0.754E-04 1.34 11.3 T 4 -190.0216195 -0.890664E-07 0.202E-04 1.34 42.2 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.542 sec * total energy : -187.3157271 Eh change -0.3710251E-05 Eh gradient norm : 0.0006349 Eh/α predicted -0.1829818E-05 ( -50.68%) displ. norm : 0.0895469 α lambda -0.3171908E-05 maximum displ.: 0.0395028 α in ANC's #10, #3, #4, ... ........................................................................ .............................. CYCLE 307 .............................. ........................................................................ 1 -190.0218355 -0.190022E+03 0.652E-03 1.34 0.0 T 2 -190.0218355 -0.162757E-07 0.387E-03 1.34 2.2 T 3 -190.0218354 0.611974E-07 0.679E-04 1.34 12.6 T 4 -190.0218355 -0.687074E-07 0.184E-04 1.34 46.4 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.541 sec * total energy : -187.3157307 Eh change -0.3608750E-05 Eh gradient norm : 0.0004121 Eh/α predicted -0.1593904E-05 ( -55.83%) displ. norm : 0.0931232 α lambda -0.3405321E-05 maximum displ.: 0.0409386 α in ANC's #10, #3, #4, ... ........................................................................ .............................. CYCLE 308 .............................. ........................................................................ 1 -190.0220286 -0.190022E+03 0.684E-03 1.34 0.0 T 2 -190.0220287 -0.221971E-07 0.406E-03 1.34 2.1 T 3 -190.0220286 0.596526E-07 0.640E-04 1.34 13.3 T 4 -190.0220287 -0.655820E-07 0.188E-04 1.34 45.3 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.541 sec * total energy : -187.3157344 Eh change -0.3693097E-05 Eh gradient norm : 0.0003769 Eh/α predicted -0.1710885E-05 ( -53.67%) displ. norm : 0.0957617 α lambda -0.3018940E-05 maximum displ.: 0.0421716 α in ANC's #10, #3, #4, ... ........................................................................ .............................. CYCLE 309 .............................. ........................................................................ 1 -190.0220956 -0.190022E+03 0.728E-03 1.34 0.0 T 2 -190.0220956 -0.216565E-07 0.432E-03 1.34 2.0 T 3 -190.0220956 0.363144E-07 0.557E-04 1.34 15.3 T 4 -190.0220956 -0.414113E-07 0.181E-04 1.34 47.2 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.541 sec * total energy : -187.3157377 Eh change -0.3290113E-05 Eh gradient norm : 0.0004742 Eh/α predicted -0.1518948E-05 ( -53.83%) displ. norm : 0.0986034 α lambda -0.2814748E-05 maximum displ.: 0.0432684 α in ANC's #10, #3, #1, ... ........................................................................ .............................. CYCLE 310 .............................. ........................................................................ 1 -190.0220703 -0.190022E+03 0.704E-03 1.34 0.0 T 2 -190.0220703 -0.147074E-07 0.418E-03 1.34 2.0 T 3 -190.0220703 0.365267E-07 0.539E-04 1.34 15.9 T 4 -190.0220703 -0.427895E-07 0.169E-04 1.34 50.7 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.542 sec * total energy : -187.3157408 Eh change -0.3058039E-05 Eh gradient norm : 0.0004675 Eh/α predicted -0.1414560E-05 ( -53.74%) displ. norm : 0.1042259 α lambda -0.3243986E-05 maximum displ.: 0.0452314 α in ANC's #10, #3, #1, ... ........................................................................ .............................. CYCLE 311 .............................. ........................................................................ 1 -190.0219786 -0.190022E+03 0.713E-03 1.34 0.0 T 2 -190.0219786 -0.159727E-07 0.423E-03 1.34 2.0 T 3 -190.0219786 0.443280E-07 0.615E-04 1.34 13.9 T 4 -190.0219786 -0.516572E-07 0.157E-04 1.34 54.6 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.542 sec * total energy : -187.3157440 Eh change -0.3291450E-05 Eh gradient norm : 0.0004754 Eh/α predicted -0.1632263E-05 ( -50.41%) displ. norm : 0.1128384 α lambda -0.3731491E-05 maximum displ.: 0.0483436 α in ANC's #10, #3, #1, ... ........................................................................ .............................. CYCLE 312 .............................. ........................................................................ 1 -190.0218678 -0.190022E+03 0.759E-03 1.34 0.0 T 2 -190.0218679 -0.236704E-07 0.449E-03 1.34 1.9 T 3 -190.0218678 0.489647E-07 0.666E-04 1.34 12.8 T 4 -190.0218679 -0.565533E-07 0.177E-04 1.34 48.2 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.542 sec * total energy : -187.3157479 Eh change -0.3874845E-05 Eh gradient norm : 0.0005075 Eh/α predicted -0.1878407E-05 ( -51.52%) displ. norm : 0.1210335 α lambda -0.3962411E-05 maximum displ.: 0.0513764 α in ANC's #10, #1, #3, ... ........................................................................ .............................. CYCLE 313 .............................. ........................................................................ 1 -190.0218464 -0.190022E+03 0.782E-03 1.34 0.0 T 2 -190.0218465 -0.263490E-07 0.463E-03 1.34 1.8 T 3 -190.0218464 0.474644E-07 0.685E-04 1.34 12.5 T 4 -190.0218465 -0.559223E-07 0.197E-04 1.34 43.3 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.541 sec * total energy : -187.3157522 Eh change -0.4254533E-05 Eh gradient norm : 0.0005276 Eh/α predicted -0.1996239E-05 ( -53.08%) displ. norm : 0.1274383 α lambda -0.4016299E-05 maximum displ.: 0.0543765 α in ANC's #10, #1, #3, ... ........................................................................ .............................. CYCLE 314 .............................. ........................................................................ 1 -190.0219144 -0.190022E+03 0.825E-03 1.34 0.0 T 2 -190.0219144 -0.213600E-07 0.490E-03 1.34 1.7 T 3 -190.0219144 0.265376E-07 0.585E-04 1.34 14.6 T 4 -190.0219144 -0.352543E-07 0.221E-04 1.34 38.7 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.541 sec * total energy : -187.3157565 Eh change -0.4284917E-05 Eh gradient norm : 0.0004922 Eh/α predicted -0.2027599E-05 ( -52.68%) displ. norm : 0.1333053 α lambda -0.3956033E-05 maximum displ.: 0.0574529 α in ANC's #10, #1, #3, ... ........................................................................ .............................. CYCLE 315 .............................. ........................................................................ 1 -190.0219994 -0.190022E+03 0.851E-03 1.34 0.0 T 2 -190.0219994 -0.204973E-07 0.506E-03 1.34 1.7 T 3 -190.0219994 0.203295E-07 0.566E-04 1.34 15.1 T 4 -190.0219994 -0.288105E-07 0.243E-04 1.34 35.1 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.543 sec * total energy : -187.3157608 Eh change -0.4350997E-05 Eh gradient norm : 0.0004561 Eh/α predicted -0.1996156E-05 ( -54.12%) displ. norm : 0.1442894 α lambda -0.4267667E-05 maximum displ.: 0.0628392 α in ANC's #10, #1, #3, ... ........................................................................ .............................. CYCLE 316 .............................. ........................................................................ 1 -190.0221057 -0.190022E+03 0.929E-03 1.34 0.0 T 2 -190.0221058 -0.262511E-07 0.555E-03 1.34 1.5 T 3 -190.0221057 0.298521E-07 0.654E-04 1.34 13.1 T 4 -190.0221058 -0.390156E-07 0.273E-04 1.34 31.3 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.542 sec * total energy : -187.3157655 Eh change -0.4687258E-05 Eh gradient norm : 0.0004277 Eh/α predicted -0.2158526E-05 ( -53.95%) displ. norm : 0.1927618 α lambda -0.4639843E-05 maximum displ.: 0.0846871 α in ANC's #10, #1, #3, ... ........................................................................ .............................. CYCLE 317 .............................. ........................................................................ 1 -190.0220172 -0.190022E+03 0.129E-02 1.34 0.0 T 2 -190.0220173 -0.437903E-07 0.770E-03 1.34 1.1 T 3 -190.0220172 0.463220E-07 0.777E-04 1.34 11.0 T 4 -190.0220173 -0.589316E-07 0.358E-04 1.34 23.9 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.541 sec * total energy : -187.3157707 Eh change -0.5194658E-05 Eh gradient norm : 0.0004042 Eh/α predicted -0.2362594E-05 ( -54.52%) displ. norm : 0.1938704 α lambda -0.3856694E-05 maximum displ.: 0.0853492 α in ANC's #10, #1, #3, ... ........................................................................ .............................. CYCLE 318 .............................. ........................................................................ 1 -190.0219330 -0.190022E+03 0.129E-02 1.34 0.0 T 2 -190.0219331 -0.351318E-07 0.774E-03 1.34 1.1 T 3 -190.0219330 0.795409E-07 0.880E-04 1.34 9.7 T 4 -190.0219331 -0.951043E-07 0.330E-04 1.34 25.9 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.542 sec * total energy : -187.3157752 Eh change -0.4461730E-05 Eh gradient norm : 0.0004396 Eh/α predicted -0.1963414E-05 ( -55.99%) displ. norm : 0.1942028 α lambda -0.3665162E-05 maximum displ.: 0.0861833 α in ANC's #1, #10, #3, ... ........................................................................ .............................. CYCLE 319 .............................. ........................................................................ 1 -190.0219255 -0.190022E+03 0.127E-02 1.34 0.0 T 2 -190.0219255 -0.331261E-07 0.758E-03 1.34 1.1 T 3 -190.0219255 0.450093E-07 0.691E-04 1.34 12.4 T 4 -190.0219255 -0.567130E-07 0.312E-04 1.34 27.4 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.541 sec * total energy : -187.3157796 Eh change -0.4426130E-05 Eh gradient norm : 0.0004984 Eh/α predicted -0.1866267E-05 ( -57.84%) displ. norm : 0.1962893 α lambda -0.4122441E-05 maximum displ.: 0.0885983 α in ANC's #1, #10, #3, ... ........................................................................ .............................. CYCLE 320 .............................. ........................................................................ 1 -190.0219202 -0.190022E+03 0.127E-02 1.34 0.0 T 2 -190.0219203 -0.368368E-07 0.753E-03 1.34 1.1 T 3 -190.0219202 0.219596E-07 0.602E-04 1.34 14.2 T 4 -190.0219203 -0.336259E-07 0.284E-04 1.34 30.1 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.543 sec * total energy : -187.3157845 Eh change -0.4949883E-05 Eh gradient norm : 0.0005019 Eh/α predicted -0.2100649E-05 ( -57.56%) displ. norm : 0.2015049 α lambda -0.4778776E-05 maximum displ.: 0.0927299 α in ANC's #1, #10, #3, ... ........................................................................ .............................. CYCLE 321 .............................. ........................................................................ 1 -190.0219892 -0.190022E+03 0.126E-02 1.34 0.0 T 2 -190.0219892 -0.440671E-07 0.747E-03 1.34 1.1 T 3 -190.0219892 0.321023E-07 0.696E-04 1.33 12.3 T 4 -190.0219892 -0.470104E-07 0.269E-04 1.34 31.8 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.573 sec * total energy : -187.3157899 Eh change -0.5341723E-05 Eh gradient norm : 0.0004311 Eh/α predicted -0.2434389E-05 ( -54.43%) displ. norm : 0.2047070 α lambda -0.4341086E-05 maximum displ.: 0.0958847 α in ANC's #1, #3, #10, ... ........................................................................ .............................. CYCLE 322 .............................. ........................................................................ 1 -190.0218728 -0.190022E+03 0.128E-02 1.33 0.0 T 2 -190.0218729 -0.412682E-07 0.761E-03 1.33 1.1 T 3 -190.0218728 0.391537E-07 0.755E-04 1.33 11.3 T 4 -190.0218729 -0.577337E-07 0.258E-04 1.33 33.2 T SCC iter. ... 0 min, 0.178 sec gradient ... 0 min, 0.566 sec * total energy : -187.3157946 Eh change -0.4748462E-05 Eh gradient norm : 0.0004475 Eh/α predicted -0.2215406E-05 ( -53.34%) displ. norm : 0.2017230 α lambda -0.3540728E-05 maximum displ.: 0.0968510 α in ANC's #1, #3, #10, ... ........................................................................ .............................. CYCLE 323 .............................. ........................................................................ 1 -190.0220424 -0.190022E+03 0.126E-02 1.33 0.0 T 2 -190.0220424 -0.365833E-07 0.747E-03 1.33 1.1 T 3 -190.0220424 0.373160E-07 0.730E-04 1.33 11.7 T 4 -190.0220424 -0.550469E-07 0.264E-04 1.33 32.4 T SCC iter. ... 0 min, 0.171 sec gradient ... 0 min, 0.574 sec * total energy : -187.3157988 Eh change -0.4161018E-05 Eh gradient norm : 0.0004195 Eh/α predicted -0.1805175E-05 ( -56.62%) displ. norm : 0.1956334 α lambda -0.2898759E-05 maximum displ.: 0.0946120 α in ANC's #1, #3, #10, ... ........................................................................ .............................. CYCLE 324 .............................. ........................................................................ 1 -190.0217514 -0.190022E+03 0.122E-02 1.33 0.0 T 2 -190.0217514 -0.335975E-07 0.726E-03 1.33 1.2 T 3 -190.0217514 0.312274E-07 0.643E-04 1.33 13.3 T 4 -190.0217514 -0.453883E-07 0.275E-04 1.33 31.1 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.574 sec * total energy : -187.3158025 Eh change -0.3764440E-05 Eh gradient norm : 0.0005014 Eh/α predicted -0.1476809E-05 ( -60.77%) displ. norm : 0.1924408 α lambda -0.4122220E-05 maximum displ.: 0.0965388 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 325 .............................. ........................................................................ 1 -190.0221533 -0.190022E+03 0.124E-02 1.33 0.0 T 2 -190.0221533 -0.406641E-07 0.738E-03 1.33 1.2 T 3 -190.0221533 0.458020E-07 0.711E-04 1.33 12.0 T 4 -190.0221533 -0.583190E-07 0.322E-04 1.33 26.5 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.546 sec * total energy : -187.3158075 Eh change -0.4965391E-05 Eh gradient norm : 0.0003862 Eh/α predicted -0.2098813E-05 ( -57.73%) displ. norm : 0.2015038 α lambda -0.4887706E-05 maximum displ.: 0.1004663 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 326 .............................. ........................................................................ 1 -190.0217365 -0.190022E+03 0.134E-02 1.33 0.0 T 2 -190.0217366 -0.439687E-07 0.800E-03 1.33 1.1 T 3 -190.0217365 0.962875E-07 0.902E-04 1.33 9.5 T 4 -190.0217366 -0.114613E-06 0.355E-04 1.33 24.1 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.550 sec * total energy : -187.3158127 Eh change -0.5142793E-05 Eh gradient norm : 0.0004586 Eh/α predicted -0.2492558E-05 ( -51.53%) displ. norm : 0.2008446 α lambda -0.4918092E-05 maximum displ.: 0.1023619 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 327 .............................. ........................................................................ 1 -190.0219376 -0.190022E+03 0.141E-02 1.33 0.0 T 2 -190.0219376 -0.460533E-07 0.846E-03 1.33 1.0 T 3 -190.0219374 0.203107E-06 0.120E-03 1.33 7.1 T 4 -190.0219377 -0.231152E-06 0.389E-04 1.33 22.0 T 5 -190.0219377 -0.456282E-08 0.218E-04 1.33 39.2 T SCC iter. ... 0 min, 0.217 sec gradient ... 0 min, 0.573 sec * total energy : -187.3158186 Eh change -0.5943621E-05 Eh gradient norm : 0.0004446 Eh/α predicted -0.2506168E-05 ( -57.83%) displ. norm : 0.2045269 α lambda -0.4692105E-05 maximum displ.: 0.1045785 α in ANC's #1, #3, #4, ... ........................................................................ .............................. CYCLE 328 .............................. ........................................................................ 1 -190.0219352 -0.190022E+03 0.142E-02 1.33 0.0 T 2 -190.0219352 -0.434299E-07 0.852E-03 1.33 1.0 T 3 -190.0219350 0.190149E-06 0.116E-03 1.33 7.3 T 4 -190.0219353 -0.219867E-06 0.364E-04 1.33 23.5 T 5 -190.0219353 -0.179804E-08 0.202E-04 1.33 42.2 T SCC iter. ... 0 min, 0.218 sec gradient ... 0 min, 0.565 sec * total energy : -187.3158241 Eh change -0.5546045E-05 Eh gradient norm : 0.0004734 Eh/α predicted -0.2392689E-05 ( -56.86%) displ. norm : 0.2104351 α lambda -0.5352442E-05 maximum displ.: 0.1083422 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 329 .............................. ........................................................................ 1 -190.0221199 -0.190022E+03 0.140E-02 1.33 0.0 T 2 -190.0221199 -0.456050E-07 0.839E-03 1.33 1.0 T 3 -190.0221198 0.132359E-06 0.106E-03 1.33 8.0 T 4 -190.0221199 -0.157002E-06 0.346E-04 1.33 24.7 T 5 -190.0221199 -0.217710E-08 0.172E-04 1.33 49.8 T SCC iter. ... 0 min, 0.217 sec gradient ... 0 min, 0.550 sec * total energy : -187.3158303 Eh change -0.6206593E-05 Eh gradient norm : 0.0005717 Eh/α predicted -0.2732703E-05 ( -55.97%) displ. norm : 0.2888547 α lambda -0.6369933E-05 maximum displ.: 0.1488029 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 330 .............................. ........................................................................ 1 -190.0220013 -0.190022E+03 0.183E-02 1.33 0.0 T 2 -190.0220013 -0.781619E-07 0.109E-02 1.33 1.0 T 3 -190.0220012 0.164018E-06 0.131E-03 1.33 6.5 T 4 -190.0220014 -0.202468E-06 0.424E-04 1.33 20.1 T 5 -190.0220014 -0.301716E-08 0.211E-04 1.33 40.5 T SCC iter. ... 0 min, 0.223 sec gradient ... 0 min, 0.554 sec * total energy : -187.3158375 Eh change -0.7198159E-05 Eh gradient norm : 0.0004992 Eh/α predicted -0.3305009E-05 ( -54.09%) displ. norm : 0.2903799 α lambda -0.6033948E-05 maximum displ.: 0.1504264 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 331 .............................. ........................................................................ 1 -190.0219992 -0.190022E+03 0.175E-02 1.33 0.0 T 2 -190.0219993 -0.630552E-07 0.104E-02 1.33 1.0 T 3 -190.0219992 0.726032E-07 0.102E-03 1.33 8.4 T 4 -190.0219993 -0.102534E-06 0.360E-04 1.33 23.7 T 5 -190.0219993 -0.115372E-08 0.187E-04 1.33 45.8 T SCC iter. ... 0 min, 0.222 sec gradient ... 0 min, 0.549 sec * total energy : -187.3158445 Eh change -0.6992067E-05 Eh gradient norm : 0.0006745 Eh/α predicted -0.3132566E-05 ( -55.20%) displ. norm : 0.2952605 α lambda -0.6682807E-05 maximum displ.: 0.1539363 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 332 .............................. ........................................................................ 1 -190.0222545 -0.190022E+03 0.173E-02 1.33 0.0 T 2 -190.0222546 -0.609857E-07 0.102E-02 1.33 1.0 T 3 -190.0222545 0.547049E-07 0.956E-04 1.33 8.9 T 4 -190.0222546 -0.832916E-07 0.344E-04 1.33 24.8 T SCC iter. ... 0 min, 0.170 sec gradient ... 0 min, 0.548 sec * total energy : -187.3158523 Eh change -0.7734766E-05 Eh gradient norm : 0.0005736 Eh/α predicted -0.3474625E-05 ( -55.08%) displ. norm : 0.4246291 α lambda -0.8471769E-05 maximum displ.: 0.2215761 α in ANC's #1, #3, #5, ... ........................................................................ .............................. CYCLE 333 .............................. ........................................................................ 1 -190.0216488 -0.190022E+03 0.245E-02 1.33 0.0 T 2 -190.0216490 -0.116551E-06 0.146E-02 1.33 1.0 T 3 -190.0216488 0.117214E-06 0.124E-03 1.33 6.9 T 4 -190.0216490 -0.171429E-06 0.493E-04 1.33 17.3 T 5 -190.0216490 -0.557233E-08 0.245E-04 1.33 34.9 T SCC iter. ... 0 min, 0.212 sec gradient ... 0 min, 0.549 sec * total energy : -187.3158619 Eh change -0.9585655E-05 Eh gradient norm : 0.0006839 Eh/α predicted -0.4580658E-05 ( -52.21%) displ. norm : 0.4233526 α lambda -0.8682800E-05 maximum displ.: 0.2217724 α in ANC's #1, #5, #7, ... ........................................................................ .............................. CYCLE 334 .............................. ........................................................................ 1 -190.0219064 -0.190022E+03 0.247E-02 1.33 0.0 T 2 -190.0219066 -0.132112E-06 0.147E-02 1.33 1.0 T 3 -190.0219065 0.445987E-07 0.104E-03 1.33 8.2 T 4 -190.0219066 -0.936913E-07 0.499E-04 1.33 17.1 T 5 -190.0219066 -0.813836E-08 0.263E-04 1.33 32.4 T SCC iter. ... 0 min, 0.212 sec gradient ... 0 min, 0.553 sec * total energy : -187.3158711 Eh change -0.9279373E-05 Eh gradient norm : 0.0005834 Eh/α predicted -0.4688726E-05 ( -49.47%) displ. norm : 0.4281583 α lambda -0.7384370E-05 maximum displ.: 0.2250186 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 335 .............................. ........................................................................ 1 -190.0211095 -0.190021E+03 0.254E-02 1.33 0.0 T 2 -190.0211096 -0.140620E-06 0.152E-02 1.33 1.0 T 3 -190.0211096 0.897203E-07 0.117E-03 1.33 7.3 T 4 -190.0211097 -0.142385E-06 0.531E-04 1.33 16.1 T 5 -190.0211097 -0.981780E-08 0.283E-04 1.33 30.2 T SCC iter. ... 0 min, 0.222 sec gradient ... 0 min, 0.553 sec * total energy : -187.3158790 Eh change -0.7910321E-05 Eh gradient norm : 0.0008953 Eh/α predicted -0.3995612E-05 ( -49.49%) displ. norm : 0.4279969 α lambda -0.1106416E-04 maximum displ.: 0.2239036 α in ANC's #1, #5, #7, ... ........................................................................ .............................. CYCLE 336 .............................. ........................................................................ 1 -190.0220676 -0.190022E+03 0.267E-02 1.33 0.0 T 2 -190.0220677 -0.170521E-06 0.159E-02 1.33 1.0 T 3 -190.0220674 0.363059E-06 0.192E-03 1.33 4.4 T 4 -190.0220678 -0.450474E-06 0.597E-04 1.33 14.3 T 5 -190.0220678 -0.762276E-08 0.329E-04 1.33 25.9 T SCC iter. ... 0 min, 0.211 sec gradient ... 0 min, 0.548 sec * total energy : -187.3158906 Eh change -0.1159536E-04 Eh gradient norm : 0.0008508 Eh/α predicted -0.5983857E-05 ( -48.39%) displ. norm : 0.6219995 α lambda -0.1246397E-04 maximum displ.: 0.3272420 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 337 .............................. ........................................................................ 1 -190.0200205 -0.190020E+03 0.387E-02 1.33 0.0 T 2 -190.0200208 -0.330543E-06 0.231E-02 1.33 1.0 T 3 -190.0200200 0.830356E-06 0.287E-03 1.33 3.0 T 4 -190.0200210 -0.101792E-05 0.843E-04 1.33 10.1 T 5 -190.0200210 -0.108071E-07 0.445E-04 1.33 19.2 T 6 -190.0200210 -0.487697E-08 0.186E-04 1.33 45.8 T SCC iter. ... 0 min, 0.250 sec gradient ... 0 min, 0.549 sec * total energy : -187.3159022 Eh change -0.1151883E-04 Eh gradient norm : 0.0015562 Eh/α predicted -0.7309056E-05 ( -36.55%) displ. norm : 0.2951457 α lambda -0.1561246E-04 maximum displ.: 0.1475164 α in ANC's #1, #5, #3, ... ........................................................................ .............................. CYCLE 338 .............................. ........................................................................ 1 -190.0219711 -0.190022E+03 0.219E-02 1.33 0.0 T 2 -190.0219713 -0.157140E-06 0.131E-02 1.33 1.0 T 3 -190.0219705 0.802084E-06 0.264E-03 1.33 3.2 T 4 -190.0219714 -0.911996E-06 0.581E-04 1.33 14.7 T 5 -190.0219714 -0.435793E-08 0.351E-04 1.33 24.3 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.547 sec * total energy : -187.3159170 Eh change -0.1486776E-04 Eh gradient norm : 0.0011441 Eh/α predicted -0.8110491E-05 ( -45.45%) displ. norm : 0.4991996 α lambda -0.1369854E-04 maximum displ.: 0.2607897 α in ANC's #1, #5, #3, ... * RMSD in coord.: 0.6233212 α energy gain -0.2352831E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.001499555502906E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010026 0.010041 0.010052 0.010125 0.010136 0.010187 0.010288 0.010371 0.010412 0.010494 0.010539 Highest eigenvalues 2.135534 2.138775 2.176936 2.255870 2.273504 2.349306 ........................................................................ .............................. CYCLE 339 .............................. ........................................................................ 1 -190.0207923 -0.190021E+03 0.316E-02 1.33 0.0 T 2 -190.0207925 -0.257364E-06 0.189E-02 1.33 1.0 T 3 -190.0207916 0.916791E-06 0.314E-03 1.33 2.7 T 4 -190.0207927 -0.109452E-05 0.682E-04 1.33 12.5 T 5 -190.0207927 -0.360620E-08 0.349E-04 1.33 24.5 T 6 -190.0207927 -0.175717E-08 0.119E-04 1.33 71.7 T SCC iter. ... 0 min, 0.246 sec gradient ... 0 min, 0.547 sec * total energy : -187.3159313 Eh change -0.1426750E-04 Eh gradient norm : 0.0012598 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0282333 α lambda -0.8474259E-05 maximum displ.: 0.0093036 α in ANC's #13, #31, #27, ... ........................................................................ .............................. CYCLE 340 .............................. ........................................................................ 1 -190.0223091 -0.190022E+03 0.472E-03 1.33 0.0 T 2 -190.0223092 -0.409931E-07 0.280E-03 1.33 3.0 T 3 -190.0223091 0.896875E-07 0.877E-04 1.33 9.7 T 4 -190.0223092 -0.983126E-07 0.233E-04 1.33 36.6 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.548 sec * total energy : -187.3159401 Eh change -0.8790924E-05 Eh gradient norm : 0.0005147 Eh/α predicted -0.4239014E-05 ( -51.78%) displ. norm : 0.0577485 α lambda -0.8719983E-05 maximum displ.: 0.0219181 α in ANC's #13, #31, #27, ... ........................................................................ .............................. CYCLE 341 .............................. ........................................................................ 1 -190.0230459 -0.190023E+03 0.763E-03 1.33 0.0 T 2 -190.0230459 -0.327268E-07 0.459E-03 1.33 1.9 T 3 -190.0230457 0.267929E-06 0.137E-03 1.33 6.2 T 4 -190.0230460 -0.291525E-06 0.277E-04 1.33 30.8 T 5 -190.0230460 -0.476362E-08 0.161E-04 1.33 53.2 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.547 sec * total energy : -187.3159491 Eh change -0.9005727E-05 Eh gradient norm : 0.0007893 Eh/α predicted -0.4367633E-05 ( -51.50%) displ. norm : 0.0640851 α lambda -0.5923253E-05 maximum displ.: 0.0261810 α in ANC's #13, #5, #27, ... ........................................................................ .............................. CYCLE 342 .............................. ........................................................................ 1 -190.0225981 -0.190023E+03 0.738E-03 1.33 0.0 T 2 -190.0225981 -0.240921E-07 0.442E-03 1.33 1.9 T 3 -190.0225980 0.133098E-06 0.102E-03 1.33 8.3 T 4 -190.0225981 -0.147802E-06 0.221E-04 1.33 38.6 T 5 -190.0225981 -0.205478E-08 0.132E-04 1.33 64.7 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.547 sec * total energy : -187.3159548 Eh change -0.5727503E-05 Eh gradient norm : 0.0006500 Eh/α predicted -0.2970836E-05 ( -48.13%) displ. norm : 0.0586026 α lambda -0.4001511E-05 maximum displ.: 0.0258532 α in ANC's #13, #5, #3, ... ........................................................................ .............................. CYCLE 343 .............................. ........................................................................ 1 -190.0222581 -0.190022E+03 0.578E-03 1.33 0.0 T 2 -190.0222581 -0.134987E-07 0.345E-03 1.33 2.5 T 3 -190.0222580 0.411371E-07 0.651E-04 1.33 13.1 T 4 -190.0222581 -0.472050E-07 0.141E-04 1.33 60.4 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.547 sec * total energy : -187.3159590 Eh change -0.4199856E-05 Eh gradient norm : 0.0005073 Eh/α predicted -0.2003941E-05 ( -52.29%) displ. norm : 0.0837975 α lambda -0.5166144E-05 maximum displ.: 0.0363834 α in ANC's #13, #5, #3, ... ........................................................................ .............................. CYCLE 344 .............................. ........................................................................ 1 -190.0218352 -0.190022E+03 0.747E-03 1.33 0.0 T 2 -190.0218352 -0.232049E-07 0.444E-03 1.33 1.9 T 3 -190.0218351 0.133155E-06 0.105E-03 1.33 8.2 T 4 -190.0218352 -0.148029E-06 0.197E-04 1.33 43.4 T 5 -190.0218352 -0.184394E-08 0.113E-04 1.33 75.5 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.547 sec * total energy : -187.3159644 Eh change -0.5427247E-05 Eh gradient norm : 0.0006106 Eh/α predicted -0.2603763E-05 ( -52.02%) displ. norm : 0.1103990 α lambda -0.6274699E-05 maximum displ.: 0.0468994 α in ANC's #13, #5, #3, ... ........................................................................ .............................. CYCLE 345 .............................. ........................................................................ 1 -190.0215000 -0.190021E+03 0.968E-03 1.33 0.0 T 2 -190.0215000 -0.448097E-07 0.575E-03 1.33 1.5 T 3 -190.0214998 0.264425E-06 0.151E-03 1.33 5.6 T 4 -190.0215001 -0.295578E-06 0.305E-04 1.33 28.0 T 5 -190.0215001 -0.310123E-08 0.184E-04 1.33 46.5 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.545 sec * total energy : -187.3159706 Eh change -0.6107121E-05 Eh gradient norm : 0.0007945 Eh/α predicted -0.3163868E-05 ( -48.19%) displ. norm : 0.0882424 α lambda -0.4567224E-05 maximum displ.: 0.0362418 α in ANC's #13, #5, #3, ... ........................................................................ .............................. CYCLE 346 .............................. ........................................................................ 1 -190.0218147 -0.190022E+03 0.759E-03 1.33 0.0 T 2 -190.0218147 -0.290362E-07 0.450E-03 1.33 1.9 T 3 -190.0218146 0.992145E-07 0.102E-03 1.33 8.4 T 4 -190.0218147 -0.115640E-06 0.239E-04 1.33 35.8 T 5 -190.0218147 -0.102730E-08 0.145E-04 1.33 58.9 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.546 sec * total energy : -187.3159753 Eh change -0.4789061E-05 Eh gradient norm : 0.0005677 Eh/α predicted -0.2293248E-05 ( -52.11%) displ. norm : 0.0880771 α lambda -0.6552120E-06 maximum displ.: 0.0362414 α in ANC's #13, #5, #3, ... ........................................................................ .............................. CYCLE 347 .............................. ........................................................................ 1 -190.0220710 -0.190022E+03 0.759E-03 1.33 0.0 T 2 -190.0220710 -0.287928E-07 0.450E-03 1.33 1.9 T 3 -190.0220709 0.100642E-06 0.101E-03 1.33 8.5 T 4 -190.0220710 -0.116696E-06 0.240E-04 1.33 35.6 T 5 -190.0220710 -0.122881E-08 0.146E-04 1.33 58.4 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.544 sec * total energy : -187.3159760 Eh change -0.6930257E-06 Eh gradient norm : 0.0008175 Eh/α predicted -0.3329086E-06 ( -51.96%) displ. norm : 0.0187503 α lambda -0.3198847E-05 maximum displ.: 0.0059762 α in ANC's #27, #5, #3, ... ........................................................................ .............................. CYCLE 348 .............................. ........................................................................ 1 -190.0223109 -0.190022E+03 0.281E-03 1.33 0.0 T 2 -190.0223109 -0.860058E-08 0.167E-03 1.33 5.1 T 3 -190.0223108 0.603100E-07 0.641E-04 1.33 13.3 T 4 -190.0223109 -0.661919E-07 0.121E-04 1.33 70.8 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.544 sec * total energy : -187.3159796 Eh change -0.3607045E-05 Eh gradient norm : 0.0004130 Eh/α predicted -0.1638396E-05 ( -54.58%) displ. norm : 0.0186944 α lambda -0.1311513E-05 maximum displ.: 0.0059783 α in ANC's #27, #5, #3, ... ........................................................................ .............................. CYCLE 349 .............................. ........................................................................ 1 -190.0225421 -0.190023E+03 0.282E-03 1.33 0.0 T 2 -190.0225421 -0.831400E-08 0.168E-03 1.33 5.1 T 3 -190.0225421 0.454115E-07 0.556E-04 1.33 15.4 T 4 -190.0225421 -0.498110E-07 0.119E-04 1.33 71.6 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.545 sec * total energy : -187.3159806 Eh change -0.9909050E-06 Eh gradient norm : 0.0007504 Eh/α predicted -0.6563125E-06 ( -33.77%) displ. norm : 0.0273830 α lambda -0.2868137E-05 maximum displ.: 0.0091734 α in ANC's #5, #3, #20, ... ........................................................................ .............................. CYCLE 350 .............................. ........................................................................ 1 -190.0224527 -0.190022E+03 0.350E-03 1.33 0.0 T 2 -190.0224527 -0.880621E-08 0.208E-03 1.33 4.1 T 3 -190.0224526 0.607750E-07 0.706E-04 1.33 12.1 T 4 -190.0224527 -0.674867E-07 0.129E-04 1.33 66.3 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.544 sec * total energy : -187.3159836 Eh change -0.2964595E-05 Eh gradient norm : 0.0004340 Eh/α predicted -0.1438518E-05 ( -51.48%) displ. norm : 0.0273590 α lambda -0.2485759E-06 maximum displ.: 0.0091753 α in ANC's #5, #3, #20, ... ........................................................................ .............................. CYCLE 351 .............................. ........................................................................ 1 -190.0223519 -0.190022E+03 0.350E-03 1.33 0.0 T 2 -190.0223519 -0.829183E-08 0.208E-03 1.33 4.1 T 3 -190.0223518 0.655885E-07 0.722E-04 1.33 11.8 T 4 -190.0223519 -0.726266E-07 0.127E-04 1.33 67.0 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.545 sec * total energy : -187.3159838 Eh change -0.2028104E-06 Eh gradient norm : 0.0007570 Eh/α predicted -0.1243687E-06 ( -38.68%) displ. norm : 0.0577595 α lambda -0.2652656E-05 maximum displ.: 0.0254031 α in ANC's #5, #13, #3, ... ........................................................................ .............................. CYCLE 352 .............................. ........................................................................ 1 -190.0222276 -0.190022E+03 0.514E-03 1.33 0.0 T 2 -190.0222276 -0.131261E-07 0.304E-03 1.33 2.8 T 3 -190.0222276 0.439198E-07 0.656E-04 1.33 13.0 T 4 -190.0222276 -0.521622E-07 0.133E-04 1.33 64.4 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.545 sec * total energy : -187.3159867 Eh change -0.2855141E-05 Eh gradient norm : 0.0003475 Eh/α predicted -0.1331906E-05 ( -53.35%) displ. norm : 0.0578401 α lambda -0.5953058E-06 maximum displ.: 0.0253989 α in ANC's #5, #13, #3, ... ........................................................................ .............................. CYCLE 353 .............................. ........................................................................ 1 -190.0220785 -0.190022E+03 0.515E-03 1.33 0.0 T 2 -190.0220785 -0.119906E-07 0.305E-03 1.33 2.8 T 3 -190.0220784 0.734868E-07 0.798E-04 1.33 10.7 T 4 -190.0220785 -0.837116E-07 0.138E-04 1.33 62.1 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.546 sec * total energy : -187.3159872 Eh change -0.5610698E-06 Eh gradient norm : 0.0007104 Eh/α predicted -0.2985747E-06 ( -46.78%) displ. norm : 0.0586822 α lambda -0.2033761E-05 maximum displ.: 0.0266469 α in ANC's #5, #13, #3, ... ........................................................................ .............................. CYCLE 354 .............................. ........................................................................ 1 -190.0221289 -0.190022E+03 0.439E-03 1.33 0.0 T 2 -190.0221289 -0.111758E-07 0.259E-03 1.33 3.3 T 3 -190.0221289 0.482609E-07 0.615E-04 1.33 13.9 T 4 -190.0221289 -0.553900E-07 0.137E-04 1.33 62.4 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.545 sec * total energy : -187.3159896 Eh change -0.2408142E-05 Eh gradient norm : 0.0003656 Eh/α predicted -0.1023154E-05 ( -57.51%) displ. norm : 0.0589056 α lambda -0.7961851E-06 maximum displ.: 0.0266382 α in ANC's #5, #13, #3, ... ........................................................................ .............................. CYCLE 355 .............................. ........................................................................ 1 -190.0221581 -0.190022E+03 0.440E-03 1.33 0.0 T 2 -190.0221581 -0.111584E-07 0.260E-03 1.33 3.3 T 3 -190.0221580 0.378027E-07 0.555E-04 1.33 15.4 T 4 -190.0221581 -0.440394E-07 0.140E-04 1.33 61.1 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.546 sec * total energy : -187.3159904 Eh change -0.7480032E-06 Eh gradient norm : 0.0005515 Eh/α predicted -0.4011910E-06 ( -46.37%) displ. norm : 0.0586176 α lambda 0.1262240E-05 maximum displ.: 0.0266516 α in ANC's #5, #13, #3, ... ........................................................................ .............................. CYCLE 356 .............................. ........................................................................ 1 -190.0221664 -0.190022E+03 0.440E-03 1.33 0.0 T 2 -190.0221664 -0.114955E-07 0.260E-03 1.33 3.3 T 3 -190.0221663 0.378340E-07 0.557E-04 1.33 15.3 T 4 -190.0221664 -0.440514E-07 0.141E-04 1.33 60.6 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.545 sec * total energy : -187.3159895 Eh change 0.9182246E-06 Eh gradient norm : 0.0009993 Eh/α predicted 0.6279683E-06 ( -31.61%) displ. norm : 0.0270970 α lambda -0.3805975E-05 maximum displ.: 0.0079395 α in ANC's #16, #28, #18, ... ........................................................................ .............................. CYCLE 357 .............................. ........................................................................ 1 -190.0222158 -0.190022E+03 0.390E-03 1.33 0.0 T 2 -190.0222158 -0.137768E-07 0.232E-03 1.33 3.7 T 3 -190.0222158 0.470370E-07 0.601E-04 1.33 14.2 T 4 -190.0222158 -0.517985E-07 0.137E-04 1.33 62.4 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.546 sec * total energy : -187.3159932 Eh change -0.3720230E-05 Eh gradient norm : 0.0004575 Eh/α predicted -0.1905285E-05 ( -48.79%) displ. norm : 0.0270508 α lambda 0.3598102E-06 maximum displ.: 0.0079409 α in ANC's #16, #28, #18, ... ........................................................................ .............................. CYCLE 358 .............................. ........................................................................ 1 -190.0222513 -0.190022E+03 0.391E-03 1.33 0.0 T 2 -190.0222513 -0.123325E-07 0.232E-03 1.33 3.7 T 3 -190.0222513 0.708685E-07 0.713E-04 1.33 12.0 T 4 -190.0222513 -0.772048E-07 0.144E-04 1.33 59.3 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.545 sec * total energy : -187.3159929 Eh change 0.2641881E-06 Eh gradient norm : 0.0007249 Eh/α predicted 0.1796583E-06 ( -32.00%) displ. norm : 0.0411310 α lambda -0.3004028E-05 maximum displ.: 0.0202275 α in ANC's #5, #3, #13, ... ........................................................................ .............................. CYCLE 359 .............................. ........................................................................ 1 -190.0222073 -0.190022E+03 0.412E-03 1.33 0.0 T 2 -190.0222073 -0.870054E-08 0.245E-03 1.33 3.5 T 3 -190.0222073 0.795873E-08 0.321E-04 1.33 26.6 T 4 -190.0222073 -0.112118E-07 0.982E-05 1.33 87.0 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.542 sec * total energy : -187.3159957 Eh change -0.2763960E-05 Eh gradient norm : 0.0003484 Eh/α predicted -0.1507103E-05 ( -45.47%) displ. norm : 0.0754512 α lambda -0.2577717E-05 maximum displ.: 0.0377991 α in ANC's #5, #3, #13, ... ........................................................................ .............................. CYCLE 360 .............................. ........................................................................ 1 -190.0222281 -0.190022E+03 0.586E-03 1.33 0.0 T 2 -190.0222281 -0.153149E-07 0.346E-03 1.33 2.5 T 3 -190.0222281 0.298844E-07 0.500E-04 1.33 17.1 T 4 -190.0222281 -0.362962E-07 0.157E-04 1.33 54.5 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.541 sec * total energy : -187.3159981 Eh change -0.2420108E-05 Eh gradient norm : 0.0003805 Eh/α predicted -0.1295275E-05 ( -46.48%) displ. norm : 0.0815551 α lambda -0.2116917E-05 maximum displ.: 0.0398158 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 361 .............................. ........................................................................ 1 -190.0222574 -0.190022E+03 0.638E-03 1.33 0.0 T 2 -190.0222575 -0.109991E-07 0.378E-03 1.33 2.3 T 3 -190.0222574 0.116879E-07 0.384E-04 1.33 22.2 T 4 -190.0222575 -0.173102E-07 0.138E-04 1.33 62.0 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.541 sec * total energy : -187.3160006 Eh change -0.2495473E-05 Eh gradient norm : 0.0003141 Eh/α predicted -0.1065219E-05 ( -57.31%) displ. norm : 0.0818696 α lambda -0.9466431E-06 maximum displ.: 0.0398069 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 362 .............................. ........................................................................ 1 -190.0222406 -0.190022E+03 0.640E-03 1.33 0.0 T 2 -190.0222406 -0.105336E-07 0.380E-03 1.33 2.3 T 3 -190.0222406 0.137881E-07 0.405E-04 1.33 21.1 T 4 -190.0222406 -0.196480E-07 0.135E-04 1.33 63.2 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.541 sec * total energy : -187.3160016 Eh change -0.1008833E-05 Eh gradient norm : 0.0004227 Eh/α predicted -0.4768369E-06 ( -52.73%) displ. norm : 0.0818519 α lambda 0.7121059E-06 maximum displ.: 0.0398075 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 363 .............................. ........................................................................ 1 -190.0221775 -0.190022E+03 0.640E-03 1.33 0.0 T 2 -190.0221775 -0.105662E-07 0.380E-03 1.33 2.3 T 3 -190.0221775 0.129362E-07 0.397E-04 1.33 21.5 T 4 -190.0221775 -0.187132E-07 0.135E-04 1.33 63.1 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.542 sec * total energy : -187.3160011 Eh change 0.4927345E-06 Eh gradient norm : 0.0006230 Eh/α predicted 0.3571069E-06 ( -27.53%) displ. norm : 0.0228842 α lambda -0.2273961E-05 maximum displ.: 0.0076173 α in ANC's #20, #5, #3, ... ........................................................................ .............................. CYCLE 364 .............................. ........................................................................ 1 -190.0221807 -0.190022E+03 0.313E-03 1.33 0.0 T 2 -190.0221807 -0.629939E-08 0.186E-03 1.33 4.6 T 3 -190.0221807 0.106090E-07 0.317E-04 1.33 26.9 T 4 -190.0221807 -0.124821E-07 0.944E-05 1.33 90.6 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.541 sec * total energy : -187.3160033 Eh change -0.2239520E-05 Eh gradient norm : 0.0002042 Eh/α predicted -0.1142068E-05 ( -49.00%) displ. norm : 0.0226930 α lambda 0.1860187E-06 maximum displ.: 0.0076082 α in ANC's #20, #5, #3, ... ........................................................................ .............................. CYCLE 365 .............................. ........................................................................ 1 -190.0221755 -0.190022E+03 0.313E-03 1.33 0.0 T 2 -190.0221755 -0.538432E-08 0.186E-03 1.33 4.6 T 3 -190.0221755 0.185854E-07 0.387E-04 1.33 22.1 T 4 -190.0221755 -0.209016E-07 0.965E-05 1.33 88.5 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.525 sec * total energy : -187.3160032 Eh change 0.1174905E-06 Eh gradient norm : 0.0005847 Eh/α predicted 0.9060669E-07 ( -22.88%) displ. norm : 0.0262086 α lambda -0.1702822E-05 maximum displ.: 0.0137237 α in ANC's #5, #3, #13, ... ........................................................................ .............................. CYCLE 366 .............................. ........................................................................ 1 -190.0222469 -0.190022E+03 0.254E-03 1.33 0.0 T 2 -190.0222469 -0.398887E-08 0.151E-03 1.33 5.6 T 3 -190.0222469 0.106851E-07 0.316E-04 1.33 27.0 T 4 -190.0222469 -0.121034E-07 0.727E-05 1.33 117.5 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.527 sec * total energy : -187.3160051 Eh change -0.1822337E-05 Eh gradient norm : 0.0001731 Eh/α predicted -0.8547834E-06 ( -53.09%) displ. norm : 0.0432635 α lambda -0.1608352E-05 maximum displ.: 0.0235582 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 367 .............................. ........................................................................ 1 -190.0223024 -0.190022E+03 0.303E-03 1.33 0.0 T 2 -190.0223024 -0.297624E-08 0.181E-03 1.33 4.7 T 3 -190.0223024 0.172784E-07 0.358E-04 1.33 23.8 T 4 -190.0223024 -0.190788E-07 0.881E-05 1.33 97.0 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.525 sec * total energy : -187.3160070 Eh change -0.1910356E-05 Eh gradient norm : 0.0002137 Eh/α predicted -0.8096687E-06 ( -57.62%) displ. norm : 0.0436888 α lambda -0.1065478E-05 maximum displ.: 0.0235487 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 368 .............................. ........................................................................ 1 -190.0223469 -0.190022E+03 0.304E-03 1.33 0.0 T 2 -190.0223469 -0.290026E-08 0.182E-03 1.33 4.7 T 3 -190.0223469 0.169604E-07 0.353E-04 1.33 24.2 T 4 -190.0223469 -0.187296E-07 0.892E-05 1.33 95.7 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.525 sec * total energy : -187.3160079 Eh change -0.9477002E-06 Eh gradient norm : 0.0004972 Eh/α predicted -0.5358972E-06 ( -43.45%) displ. norm : 0.0434524 α lambda 0.7585737E-07 maximum displ.: 0.0235550 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 369 .............................. ........................................................................ 1 -190.0223800 -0.190022E+03 0.303E-03 1.33 0.0 T 2 -190.0223800 -0.286468E-08 0.181E-03 1.33 4.7 T 3 -190.0223800 0.164534E-07 0.349E-04 1.33 24.5 T 4 -190.0223800 -0.181889E-07 0.891E-05 1.33 95.9 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.526 sec * total energy : -187.3160079 Eh change 0.3568823E-07 Eh gradient norm : 0.0007945 Eh/α predicted 0.3715914E-07 ( 4.12%) displ. norm : 0.0404699 α lambda -0.1944072E-05 maximum displ.: 0.0199774 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 370 .............................. ........................................................................ 1 -190.0222638 -0.190022E+03 0.296E-03 1.33 0.0 T 2 -190.0222638 -0.419141E-08 0.175E-03 1.33 4.9 T 3 -190.0222638 0.279184E-08 0.195E-04 1.33 43.8 T 4 -190.0222638 -0.394220E-08 0.588E-05 1.33 145.4 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.525 sec * total energy : -187.3160104 Eh change -0.2517621E-05 Eh gradient norm : 0.0005508 Eh/α predicted -0.9759445E-06 ( -61.24%) displ. norm : 0.0409508 α lambda -0.2019682E-05 maximum displ.: 0.0199662 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 371 .............................. ........................................................................ 1 -190.0221347 -0.190022E+03 0.298E-03 1.33 0.0 T 2 -190.0221347 -0.395846E-08 0.176E-03 1.33 4.9 T 3 -190.0221347 0.643956E-08 0.254E-04 1.33 33.6 T 4 -190.0221347 -0.775404E-08 0.655E-05 1.33 130.4 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.525 sec * total energy : -187.3160120 Eh change -0.1612292E-05 Eh gradient norm : 0.0005172 Eh/α predicted -0.1013640E-05 ( -37.13%) displ. norm : 0.0411474 α lambda -0.9075998E-06 maximum displ.: 0.0199608 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 372 .............................. ........................................................................ 1 -190.0219930 -0.190022E+03 0.299E-03 1.33 0.0 T 2 -190.0219930 -0.391415E-08 0.177E-03 1.33 4.8 T 3 -190.0219930 0.672421E-08 0.256E-04 1.33 33.4 T 4 -190.0219930 -0.795848E-08 0.690E-05 1.33 123.8 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.525 sec * total energy : -187.3160127 Eh change -0.6983969E-06 Eh gradient norm : 0.0007247 Eh/α predicted -0.4546062E-06 ( -34.91%) displ. norm : 0.0406746 α lambda 0.3016489E-06 maximum displ.: 0.0199736 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 373 .............................. ........................................................................ 1 -190.0218414 -0.190022E+03 0.296E-03 1.33 0.0 T 2 -190.0218414 -0.384605E-08 0.175E-03 1.33 4.9 T 3 -190.0218414 0.634870E-08 0.250E-04 1.33 34.2 T 4 -190.0218414 -0.752161E-08 0.690E-05 1.33 123.8 T SCC iter. ... 0 min, 0.190 sec gradient ... 0 min, 0.629 sec * total energy : -187.3160125 Eh change 0.2145076E-06 Eh gradient norm : 0.0010329 Eh/α predicted 0.1482328E-06 ( -30.90%) displ. norm : 0.0459272 α lambda -0.3521857E-05 maximum displ.: 0.0242141 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 374 .............................. ........................................................................ 1 -190.0220069 -0.190022E+03 0.384E-03 1.33 0.0 T 2 -190.0220069 -0.109567E-07 0.229E-03 1.33 3.7 T 3 -190.0220069 0.182635E-07 0.351E-04 1.33 24.3 T 4 -190.0220069 -0.189883E-07 0.132E-04 1.33 65.0 T SCC iter. ... 0 min, 0.195 sec gradient ... 0 min, 0.556 sec * total energy : -187.3160163 Eh change -0.3815317E-05 Eh gradient norm : 0.0004848 Eh/α predicted -0.1766364E-05 ( -53.70%) displ. norm : 0.0457773 α lambda -0.1198662E-05 maximum displ.: 0.0242181 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 375 .............................. ........................................................................ 1 -190.0221578 -0.190022E+03 0.383E-03 1.33 0.0 T 2 -190.0221579 -0.104095E-07 0.228E-03 1.33 3.7 T 3 -190.0221578 0.213563E-07 0.368E-04 1.33 23.2 T 4 -190.0221579 -0.222907E-07 0.133E-04 1.33 64.3 T SCC iter. ... 0 min, 0.188 sec gradient ... 0 min, 0.560 sec * total energy : -187.3160173 Eh change -0.9790629E-06 Eh gradient norm : 0.0007952 Eh/α predicted -0.6002008E-06 ( -38.70%) displ. norm : 0.0915694 α lambda -0.3364941E-05 maximum displ.: 0.0514353 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 376 .............................. ........................................................................ 1 -190.0222236 -0.190022E+03 0.571E-03 1.33 0.0 T 2 -190.0222236 -0.895790E-08 0.342E-03 1.33 2.5 T 3 -190.0222236 0.189160E-07 0.388E-04 1.33 22.0 T 4 -190.0222236 -0.223065E-07 0.134E-04 1.33 63.6 T SCC iter. ... 0 min, 0.172 sec gradient ... 0 min, 0.564 sec * total energy : -187.3160216 Eh change -0.4347245E-05 Eh gradient norm : 0.0005410 Eh/α predicted -0.1693157E-05 ( -61.05%) displ. norm : 0.0919661 α lambda -0.3550612E-05 maximum displ.: 0.0514275 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 377 .............................. ........................................................................ 1 -190.0222495 -0.190022E+03 0.573E-03 1.33 0.0 T 2 -190.0222495 -0.829689E-08 0.343E-03 1.33 2.5 T 3 -190.0222495 0.268206E-07 0.439E-04 1.33 19.5 T 4 -190.0222495 -0.307675E-07 0.134E-04 1.33 63.6 T SCC iter. ... 0 min, 0.180 sec gradient ... 0 min, 0.672 sec * total energy : -187.3160247 Eh change -0.3024816E-05 Eh gradient norm : 0.0006051 Eh/α predicted -0.1783979E-05 ( -41.02%) displ. norm : 0.0917465 α lambda -0.2156575E-05 maximum displ.: 0.0514327 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 378 .............................. ........................................................................ 1 -190.0222364 -0.190022E+03 0.572E-03 1.33 0.0 T 2 -190.0222364 -0.820054E-08 0.342E-03 1.33 2.5 T 3 -190.0222364 0.243311E-07 0.423E-04 1.33 20.2 T 4 -190.0222364 -0.280132E-07 0.135E-04 1.33 63.1 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.561 sec * total energy : -187.3160263 Eh change -0.1677074E-05 Eh gradient norm : 0.0009231 Eh/α predicted -0.1082928E-05 ( -35.43%) displ. norm : 0.2479746 α lambda -0.6159401E-05 maximum displ.: 0.1379311 α in ANC's #5, #3, #1, ... * RMSD in coord.: 0.1521320 α energy gain -0.1093032E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.001551072594790E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010027 0.010040 0.010052 0.010128 0.010137 0.010187 0.010294 0.010367 0.010414 0.010496 0.010541 Highest eigenvalues 2.135667 2.139290 2.176607 2.255681 2.274042 2.351464 ........................................................................ .............................. CYCLE 379 .............................. ........................................................................ 1 -190.0219587 -0.190022E+03 0.152E-02 1.33 0.0 T 2 -190.0219587 -0.461293E-07 0.909E-03 1.33 1.0 T 3 -190.0219587 0.601005E-07 0.834E-04 1.33 10.2 T 4 -190.0219588 -0.816640E-07 0.329E-04 1.33 26.0 T SCC iter. ... 0 min, 0.172 sec gradient ... 0 min, 0.564 sec * total energy : -187.3160338 Eh change -0.7429540E-05 Eh gradient norm : 0.0008882 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0161989 α lambda -0.4780949E-05 maximum displ.: 0.0034176 α in ANC's #101, #16, #54, ... ........................................................................ .............................. CYCLE 380 .............................. ........................................................................ 1 -190.0223174 -0.190022E+03 0.529E-03 1.33 0.0 T 2 -190.0223175 -0.341479E-07 0.316E-03 1.33 2.7 T 3 -190.0223174 0.465862E-07 0.635E-04 1.33 13.4 T 4 -190.0223175 -0.550580E-07 0.165E-04 1.33 51.9 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.545 sec * total energy : -187.3160352 Eh change -0.1487234E-05 Eh gradient norm : 0.0007399 Eh/α predicted -0.2680546E-05 ( 80.24%) displ. norm : 0.0118480 α lambda -0.2499640E-05 maximum displ.: 0.0030982 α in ANC's #13, #22, #16, ... ........................................................................ .............................. CYCLE 381 .............................. ........................................................................ 1 -190.0223574 -0.190022E+03 0.284E-03 1.33 0.0 T 2 -190.0223574 -0.611880E-08 0.170E-03 1.33 5.0 T 3 -190.0223574 0.126621E-07 0.349E-04 1.33 24.5 T 4 -190.0223574 -0.151261E-07 0.879E-05 1.33 97.2 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.595 sec * total energy : -187.3160377 Eh change -0.2426635E-05 Eh gradient norm : 0.0002850 Eh/α predicted -0.1343387E-05 ( -44.64%) displ. norm : 0.0197894 α lambda -0.1531238E-05 maximum displ.: 0.0058204 α in ANC's #5, #16, #13, ... ........................................................................ .............................. CYCLE 382 .............................. ........................................................................ 1 -190.0222470 -0.190022E+03 0.270E-03 1.33 0.0 T 2 -190.0222470 -0.533097E-08 0.162E-03 1.33 5.3 T 3 -190.0222470 0.183700E-07 0.351E-04 1.33 24.4 T 4 -190.0222470 -0.201456E-07 0.103E-04 1.33 83.2 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.592 sec * total energy : -187.3160391 Eh change -0.1462638E-05 Eh gradient norm : 0.0003379 Eh/α predicted -0.7732509E-06 ( -47.13%) displ. norm : 0.0389797 α lambda -0.1824566E-05 maximum displ.: 0.0120596 α in ANC's #5, #16, #1, ... ........................................................................ .............................. CYCLE 383 .............................. ........................................................................ 1 -190.0221714 -0.190022E+03 0.427E-03 1.33 0.0 T 2 -190.0221714 -0.488794E-08 0.257E-03 1.33 3.3 T 3 -190.0221714 0.248947E-07 0.443E-04 1.33 19.3 T 4 -190.0221714 -0.278569E-07 0.127E-04 1.33 67.2 T SCC iter. ... 0 min, 0.184 sec gradient ... 0 min, 0.559 sec * total energy : -187.3160411 Eh change -0.1986904E-05 Eh gradient norm : 0.0003660 Eh/α predicted -0.9176115E-06 ( -53.82%) displ. norm : 0.0550545 α lambda -0.1931851E-05 maximum displ.: 0.0185546 α in ANC's #5, #1, #16, ... ........................................................................ .............................. CYCLE 384 .............................. ........................................................................ 1 -190.0222091 -0.190022E+03 0.570E-03 1.33 0.0 T 2 -190.0222091 -0.532154E-08 0.342E-03 1.33 2.5 T 3 -190.0222091 0.237272E-07 0.419E-04 1.33 20.4 T 4 -190.0222091 -0.268978E-07 0.140E-04 1.33 60.9 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.546 sec * total energy : -187.3160430 Eh change -0.1911306E-05 Eh gradient norm : 0.0002822 Eh/α predicted -0.9705988E-06 ( -49.22%) displ. norm : 0.0409239 α lambda -0.1140851E-05 maximum displ.: 0.0155159 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 385 .............................. ........................................................................ 1 -190.0222134 -0.190022E+03 0.379E-03 1.33 0.0 T 2 -190.0222134 -0.376770E-08 0.227E-03 1.33 3.8 T 3 -190.0222134 0.942978E-08 0.298E-04 1.33 28.7 T 4 -190.0222134 -0.109798E-07 0.970E-05 1.33 88.1 T SCC iter. ... 0 min, 0.173 sec gradient ... 0 min, 0.555 sec * total energy : -187.3160443 Eh change -0.1289096E-05 Eh gradient norm : 0.0002045 Eh/α predicted -0.5825094E-06 ( -54.81%) displ. norm : 0.0467098 α lambda -0.1539283E-05 maximum displ.: 0.0188323 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 386 .............................. ........................................................................ 1 -190.0222583 -0.190022E+03 0.406E-03 1.33 0.0 T 2 -190.0222583 -0.489811E-08 0.243E-03 1.33 3.5 T 3 -190.0222582 0.203684E-07 0.416E-04 1.33 20.6 T 4 -190.0222583 -0.228713E-07 0.128E-04 1.33 66.6 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.690 sec * total energy : -187.3160461 Eh change -0.1726032E-05 Eh gradient norm : 0.0002815 Eh/α predicted -0.7739425E-06 ( -55.16%) displ. norm : 0.0926936 α lambda -0.2658267E-05 maximum displ.: 0.0379808 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 387 .............................. ........................................................................ 1 -190.0223156 -0.190022E+03 0.749E-03 1.33 0.0 T 2 -190.0223156 -0.198612E-07 0.447E-03 1.33 1.9 T 3 -190.0223155 0.389045E-07 0.672E-04 1.33 12.7 T 4 -190.0223156 -0.467686E-07 0.255E-04 1.33 33.6 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.549 sec * total energy : -187.3160487 Eh change -0.2651035E-05 Eh gradient norm : 0.0005072 Eh/α predicted -0.1338662E-05 ( -49.50%) displ. norm : 0.0932532 α lambda -0.2112645E-05 maximum displ.: 0.0391881 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 388 .............................. ........................................................................ 1 -190.0222986 -0.190022E+03 0.721E-03 1.33 0.0 T 2 -190.0222986 -0.147135E-07 0.431E-03 1.33 2.0 T 3 -190.0222986 0.431478E-07 0.633E-04 1.33 13.5 T 4 -190.0222986 -0.513567E-07 0.208E-04 1.33 41.1 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.560 sec * total energy : -187.3160509 Eh change -0.2212775E-05 Eh gradient norm : 0.0004610 Eh/α predicted -0.1062282E-05 ( -51.99%) displ. norm : 0.0938977 α lambda -0.1755623E-05 maximum displ.: 0.0404226 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 389 .............................. ........................................................................ 1 -190.0223097 -0.190022E+03 0.659E-03 1.33 0.0 T 2 -190.0223097 -0.135429E-07 0.394E-03 1.33 2.2 T 3 -190.0223096 0.516153E-07 0.631E-04 1.33 13.5 T 4 -190.0223097 -0.605227E-07 0.177E-04 1.33 48.3 T SCC iter. ... 0 min, 0.172 sec gradient ... 0 min, 0.551 sec * total energy : -187.3160531 Eh change -0.2197506E-05 Eh gradient norm : 0.0003068 Eh/α predicted -0.8840154E-06 ( -59.77%) displ. norm : 0.0931509 α lambda -0.2057990E-05 maximum displ.: 0.0412913 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 390 .............................. ........................................................................ 1 -190.0223552 -0.190022E+03 0.645E-03 1.33 0.0 T 2 -190.0223552 -0.156396E-07 0.386E-03 1.33 2.2 T 3 -190.0223551 0.665706E-07 0.696E-04 1.33 12.3 T 4 -190.0223552 -0.760683E-07 0.199E-04 1.33 43.0 T SCC iter. ... 0 min, 0.178 sec gradient ... 0 min, 0.550 sec * total energy : -187.3160555 Eh change -0.2399466E-05 Eh gradient norm : 0.0002445 Eh/α predicted -0.1034651E-05 ( -56.88%) displ. norm : 0.0929262 α lambda -0.1832611E-05 maximum displ.: 0.0420910 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 391 .............................. ........................................................................ 1 -190.0223259 -0.190022E+03 0.629E-03 1.33 0.0 T 2 -190.0223260 -0.118167E-07 0.378E-03 1.33 2.3 T 3 -190.0223259 0.606701E-07 0.661E-04 1.33 12.9 T 4 -190.0223260 -0.682790E-07 0.221E-04 1.33 38.6 T SCC iter. ... 0 min, 0.172 sec gradient ... 0 min, 0.549 sec * total energy : -187.3160577 Eh change -0.2217867E-05 Eh gradient norm : 0.0003857 Eh/α predicted -0.9242394E-06 ( -58.33%) displ. norm : 0.0916934 α lambda -0.1676450E-05 maximum displ.: 0.0421648 α in ANC's #5, #1, #3, ... ........................................................................ .............................. CYCLE 392 .............................. ........................................................................ 1 -190.0222892 -0.190022E+03 0.624E-03 1.33 0.0 T 2 -190.0222892 -0.762188E-08 0.375E-03 1.33 2.3 T 3 -190.0222892 0.569347E-08 0.338E-04 1.33 25.3 T 4 -190.0222892 -0.807654E-08 0.198E-04 1.33 43.3 T SCC iter. ... 0 min, 0.172 sec gradient ... 0 min, 0.544 sec * total energy : -187.3160600 Eh change -0.2301389E-05 Eh gradient norm : 0.0004316 Eh/α predicted -0.8453783E-06 ( -63.27%) displ. norm : 0.0973278 α lambda -0.2571345E-05 maximum displ.: 0.0448381 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 393 .............................. ........................................................................ 1 -190.0222758 -0.190022E+03 0.675E-03 1.33 0.0 T 2 -190.0222758 -0.825227E-08 0.405E-03 1.33 2.1 T 3 -190.0222758 0.193972E-07 0.421E-04 1.33 20.3 T 4 -190.0222758 -0.231266E-07 0.177E-04 1.33 48.4 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.545 sec * total energy : -187.3160632 Eh change -0.3191476E-05 Eh gradient norm : 0.0003562 Eh/α predicted -0.1294083E-05 ( -59.45%) displ. norm : 0.1748747 α lambda -0.4587216E-05 maximum displ.: 0.0806788 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 394 .............................. ........................................................................ 1 -190.0221654 -0.190022E+03 0.120E-02 1.33 0.0 T 2 -190.0221654 -0.268714E-07 0.719E-03 1.33 1.2 T 3 -190.0221651 0.235854E-06 0.119E-03 1.33 7.2 T 4 -190.0221654 -0.261561E-06 0.269E-04 1.33 31.8 T 5 -190.0221654 -0.976797E-09 0.161E-04 1.33 53.0 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.544 sec * total energy : -187.3160687 Eh change -0.5452687E-05 Eh gradient norm : 0.0003337 Eh/α predicted -0.2325981E-05 ( -57.34%) displ. norm : 0.2403369 α lambda -0.5487467E-05 maximum displ.: 0.1117105 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 395 .............................. ........................................................................ 1 -190.0219702 -0.190022E+03 0.159E-02 1.33 0.0 T 2 -190.0219702 -0.479426E-07 0.950E-03 1.33 1.0 T 3 -190.0219699 0.297541E-06 0.135E-03 1.33 6.3 T 4 -190.0219703 -0.334842E-06 0.334E-04 1.33 25.6 T 5 -190.0219703 -0.310934E-08 0.196E-04 1.33 43.7 T SCC iter. ... 0 min, 0.207 sec gradient ... 0 min, 0.544 sec * total energy : -187.3160751 Eh change -0.6451864E-05 Eh gradient norm : 0.0005584 Eh/α predicted -0.2818489E-05 ( -56.32%) displ. norm : 0.2905987 α lambda -0.6445082E-05 maximum displ.: 0.1361691 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 396 .............................. ........................................................................ 1 -190.0218329 -0.190022E+03 0.185E-02 1.33 0.0 T 2 -190.0218329 -0.598069E-07 0.110E-02 1.33 1.0 T 3 -190.0218328 0.191745E-06 0.117E-03 1.33 7.3 T 4 -190.0218330 -0.228420E-06 0.382E-04 1.33 22.4 T 5 -190.0218330 -0.369175E-08 0.199E-04 1.33 42.9 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.544 sec * total energy : -187.3160833 Eh change -0.8126801E-05 Eh gradient norm : 0.0007477 Eh/α predicted -0.3344958E-05 ( -58.84%) displ. norm : 0.4319155 α lambda -0.1028595E-04 maximum displ.: 0.2037433 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 397 .............................. ........................................................................ 1 -190.0215466 -0.190022E+03 0.263E-02 1.33 0.0 T 2 -190.0215468 -0.120847E-06 0.157E-02 1.33 1.0 T 3 -190.0215466 0.199546E-06 0.144E-03 1.33 5.9 T 4 -190.0215468 -0.267028E-06 0.533E-04 1.33 16.0 T 5 -190.0215468 -0.427167E-08 0.242E-04 1.33 35.3 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.544 sec * total energy : -187.3160960 Eh change -0.1272689E-04 Eh gradient norm : 0.0009147 Eh/α predicted -0.5573108E-05 ( -56.21%) displ. norm : 0.4399082 α lambda -0.1254756E-04 maximum displ.: 0.2087146 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 398 .............................. ........................................................................ 1 -190.0215975 -0.190022E+03 0.257E-02 1.33 0.0 T 2 -190.0215977 -0.123438E-06 0.153E-02 1.33 1.0 T 3 -190.0215975 0.181857E-06 0.153E-03 1.33 5.6 T 4 -190.0215977 -0.252200E-06 0.512E-04 1.33 16.7 T 5 -190.0215977 -0.160910E-08 0.236E-04 1.33 36.1 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.543 sec * total energy : -187.3161100 Eh change -0.1401320E-04 Eh gradient norm : 0.0008097 Eh/α predicted -0.6817426E-05 ( -51.35%) displ. norm : 0.4478498 α lambda -0.1271455E-04 maximum displ.: 0.2138724 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 399 .............................. ........................................................................ 1 -190.0216811 -0.190022E+03 0.251E-02 1.33 0.0 T 2 -190.0216813 -0.132564E-06 0.149E-02 1.33 1.0 T 3 -190.0216810 0.283346E-06 0.175E-03 1.33 4.9 T 4 -190.0216814 -0.361567E-06 0.483E-04 1.33 17.7 T 5 -190.0216814 -0.189419E-08 0.262E-04 1.33 32.6 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.544 sec * total energy : -187.3161240 Eh change -0.1405437E-04 Eh gradient norm : 0.0006575 Eh/α predicted -0.6926716E-05 ( -50.71%) displ. norm : 0.4488336 α lambda -0.1117491E-04 maximum displ.: 0.2156141 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 400 .............................. ........................................................................ 1 -190.0217404 -0.190022E+03 0.244E-02 1.33 0.0 T 2 -190.0217406 -0.128733E-06 0.145E-02 1.33 1.0 T 3 -190.0217403 0.208119E-06 0.159E-03 1.33 5.4 T 4 -190.0217406 -0.277969E-06 0.455E-04 1.33 18.8 T 5 -190.0217406 -0.250407E-08 0.243E-04 1.33 35.1 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.544 sec * total energy : -187.3161368 Eh change -0.1273875E-04 Eh gradient norm : 0.0007147 Eh/α predicted -0.6089751E-05 ( -52.20%) displ. norm : 0.4475330 α lambda -0.9748343E-05 maximum displ.: 0.2161443 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 401 .............................. ........................................................................ 1 -190.0216434 -0.190022E+03 0.239E-02 1.33 0.0 T 2 -190.0216435 -0.119454E-06 0.142E-02 1.33 1.0 T 3 -190.0216434 0.111996E-06 0.131E-03 1.33 6.5 T 4 -190.0216435 -0.170576E-06 0.476E-04 1.33 17.9 T 5 -190.0216435 -0.286505E-08 0.251E-04 1.33 34.0 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.544 sec * total energy : -187.3161489 Eh change -0.1211141E-04 Eh gradient norm : 0.0008423 Eh/α predicted -0.5311230E-05 ( -56.15%) displ. norm : 0.4452335 α lambda -0.1201382E-04 maximum displ.: 0.2158343 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 402 .............................. ........................................................................ 1 -190.0223561 -0.190022E+03 0.237E-02 1.33 0.0 T 2 -190.0223562 -0.122165E-06 0.141E-02 1.33 1.0 T 3 -190.0223561 0.104136E-06 0.126E-03 1.33 6.8 T 4 -190.0223562 -0.157087E-06 0.524E-04 1.33 16.3 T 5 -190.0223562 -0.488708E-08 0.273E-04 1.33 31.2 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.544 sec * total energy : -187.3161635 Eh change -0.1461200E-04 Eh gradient norm : 0.0007996 Eh/α predicted -0.6538149E-05 ( -55.25%) displ. norm : 0.7813453 α lambda -0.1871443E-04 maximum displ.: 0.3799749 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 403 .............................. ........................................................................ 1 -190.0189893 -0.190019E+03 0.425E-02 1.33 0.0 T 2 -190.0189898 -0.431605E-06 0.253E-02 1.33 1.0 T 3 -190.0189890 0.738424E-06 0.269E-03 1.33 3.2 T 4 -190.0189900 -0.923697E-06 0.978E-04 1.33 8.7 T 5 -190.0189900 -0.278443E-07 0.541E-04 1.33 15.8 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.544 sec * total energy : -187.3161791 Eh change -0.1558096E-04 Eh gradient norm : 0.0022726 Eh/α predicted -0.1189903E-04 ( -23.63%) displ. norm : 0.2138685 α lambda -0.2166704E-04 maximum displ.: 0.1053863 α in ANC's #3, #5, #1, ... ........................................................................ .............................. CYCLE 404 .............................. ........................................................................ 1 -190.0204316 -0.190020E+03 0.121E-02 1.33 0.0 T 2 -190.0204317 -0.639822E-07 0.719E-03 1.33 1.2 T 3 -190.0204315 0.117082E-06 0.999E-04 1.33 8.6 T 4 -190.0204317 -0.135753E-06 0.340E-04 1.33 25.1 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.546 sec * total energy : -187.3161967 Eh change -0.1761479E-04 Eh gradient norm : 0.0013572 Eh/α predicted -0.1133160E-04 ( -35.67%) displ. norm : 0.6047056 α lambda -0.3058983E-04 maximum displ.: 0.2989302 α in ANC's #3, #5, #1, ... ........................................................................ .............................. CYCLE 405 .............................. ........................................................................ 1 -190.0227653 -0.190023E+03 0.343E-02 1.33 0.0 T 2 -190.0227656 -0.309783E-06 0.204E-02 1.33 1.0 T 3 -190.0227645 0.109561E-05 0.277E-03 1.33 3.1 T 4 -190.0227657 -0.124321E-05 0.869E-04 1.33 9.8 T 5 -190.0227658 -0.326827E-07 0.470E-04 1.33 18.2 T 6 -190.0227658 -0.194831E-08 0.217E-04 1.33 39.3 T SCC iter. ... 0 min, 0.244 sec gradient ... 0 min, 0.546 sec * total energy : -187.3162284 Eh change -0.3166093E-04 Eh gradient norm : 0.0012139 Eh/α predicted -0.1778289E-04 ( -43.83%) displ. norm : 0.9217728 α lambda -0.2705592E-04 maximum displ.: 0.4510608 α in ANC's #5, #3, #1, ... ........................................................................ .............................. CYCLE 406 .............................. ........................................................................ 1 -190.0192150 -0.190019E+03 0.511E-02 1.33 0.0 T 2 -190.0192156 -0.603739E-06 0.304E-02 1.33 1.0 T 3 -190.0192146 0.104306E-05 0.314E-03 1.33 2.7 T 4 -190.0192159 -0.130545E-05 0.115E-03 1.33 7.4 T 5 -190.0192159 -0.458678E-07 0.609E-04 1.33 14.0 T 6 -190.0192159 -0.618951E-08 0.267E-04 1.33 32.0 T SCC iter. ... 0 min, 0.250 sec gradient ... 0 min, 0.545 sec * total energy : -187.3162543 Eh change -0.2593558E-04 Eh gradient norm : 0.0023294 Eh/α predicted -0.1863746E-04 ( -28.14%) displ. norm : 0.2359155 α lambda -0.2678415E-04 maximum displ.: 0.1194669 α in ANC's #3, #5, #1, ... ........................................................................ .............................. CYCLE 407 .............................. ........................................................................ 1 -190.0205781 -0.190021E+03 0.150E-02 1.33 0.0 T 2 -190.0205782 -0.818422E-07 0.895E-03 1.33 1.0 T 3 -190.0205780 0.163238E-06 0.136E-03 1.33 6.3 T 4 -190.0205782 -0.193324E-06 0.425E-04 1.33 20.1 T 5 -190.0205782 -0.309274E-08 0.261E-04 1.33 32.8 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.546 sec * total energy : -187.3162755 Eh change -0.2123446E-04 Eh gradient norm : 0.0016292 Eh/α predicted -0.1414071E-04 ( -33.41%) displ. norm : 0.5998726 α lambda -0.3279953E-04 maximum displ.: 0.3049973 α in ANC's #3, #5, #1, ... ........................................................................ .............................. CYCLE 408 .............................. ........................................................................ 1 -190.0223559 -0.190022E+03 0.374E-02 1.33 0.0 T 2 -190.0223563 -0.409440E-06 0.223E-02 1.33 1.0 T 3 -190.0223545 0.175909E-05 0.409E-03 1.33 2.1 T 4 -190.0223565 -0.202222E-05 0.985E-04 1.33 8.7 T 5 -190.0223565 -0.462703E-08 0.631E-04 1.33 13.5 T 6 -190.0223565 -0.169259E-07 0.254E-04 1.33 33.7 T SCC iter. ... 0 min, 0.245 sec gradient ... 0 min, 0.546 sec * total energy : -187.3163038 Eh change -0.2830336E-04 Eh gradient norm : 0.0012428 Eh/α predicted -0.1902540E-04 ( -32.78%) displ. norm : 0.6092917 α lambda -0.1631183E-04 maximum displ.: 0.3078097 α in ANC's #3, #5, #1, ... ........................................................................ .............................. CYCLE 409 .............................. ........................................................................ 1 -190.0202367 -0.190020E+03 0.342E-02 1.33 0.0 T 2 -190.0202370 -0.339004E-06 0.204E-02 1.33 1.0 T 3 -190.0202366 0.378687E-06 0.221E-03 1.33 3.9 T 4 -190.0202371 -0.516255E-06 0.758E-04 1.33 11.3 T 5 -190.0202372 -0.169958E-07 0.417E-04 1.33 20.5 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.546 sec * total energy : -187.3163185 Eh change -0.1463558E-04 Eh gradient norm : 0.0020127 Eh/α predicted -0.9505120E-05 ( -35.05%) displ. norm : 0.2019728 α lambda -0.2005611E-04 maximum displ.: 0.1047447 α in ANC's #3, #5, #1, ... ........................................................................ .............................. CYCLE 410 .............................. ........................................................................ 1 -190.0214624 -0.190021E+03 0.120E-02 1.33 0.0 T 2 -190.0214625 -0.738218E-07 0.716E-03 1.33 1.2 T 3 -190.0214624 0.114692E-06 0.111E-03 1.33 7.7 T 4 -190.0214625 -0.138428E-06 0.338E-04 1.33 25.2 T 5 -190.0214625 -0.409446E-08 0.198E-04 1.33 43.1 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.545 sec * total energy : -187.3163348 Eh change -0.1636014E-04 Eh gradient norm : 0.0016707 Eh/α predicted -0.1044142E-04 ( -36.18%) displ. norm : 0.7600613 α lambda -0.4021420E-04 maximum displ.: 0.3911238 α in ANC's #3, #5, #1, ... ........................................................................ .............................. CYCLE 411 .............................. ........................................................................ 1 -190.0210935 -0.190021E+03 0.446E-02 1.33 0.0 T 2 -190.0210941 -0.613639E-06 0.266E-02 1.33 1.0 T 3 -190.0210932 0.910821E-06 0.336E-03 1.33 2.5 T 4 -190.0210944 -0.116958E-05 0.110E-03 1.33 7.7 T 5 -190.0210944 -0.234516E-07 0.634E-04 1.33 13.5 T 6 -190.0210944 -0.444319E-08 0.287E-04 1.33 29.7 T SCC iter. ... 0 min, 0.245 sec gradient ... 0 min, 0.545 sec * total energy : -187.3163694 Eh change -0.3460453E-04 Eh gradient norm : 0.0020718 Eh/α predicted -0.2527111E-04 ( -26.97%) displ. norm : 0.2913685 α lambda -0.2298029E-04 maximum displ.: 0.1519693 α in ANC's #3, #5, #1, ... ........................................................................ .............................. CYCLE 412 .............................. ........................................................................ 1 -190.0223904 -0.190022E+03 0.178E-02 1.33 0.0 T 2 -190.0223905 -0.160372E-06 0.105E-02 1.33 1.0 T 3 -190.0223903 0.217690E-06 0.141E-03 1.33 6.0 T 4 -190.0223906 -0.252731E-06 0.526E-04 1.33 16.3 T 5 -190.0223906 -0.226114E-07 0.248E-04 1.33 34.4 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.544 sec * total energy : -187.3163837 Eh change -0.1424258E-04 Eh gradient norm : 0.0014209 Eh/α predicted -0.1246674E-04 ( -12.47%) displ. norm : 0.6847801 α lambda -0.2034697E-04 maximum displ.: 0.3549519 α in ANC's #3, #5, #1, ... ........................................................................ .............................. CYCLE 413 .............................. ........................................................................ 1 -190.0193495 -0.190019E+03 0.392E-02 1.33 0.0 T 2 -190.0193499 -0.448291E-06 0.234E-02 1.33 1.0 T 3 -190.0193487 0.122742E-05 0.318E-03 1.33 2.7 T 4 -190.0193501 -0.144230E-05 0.931E-04 1.33 9.2 T 5 -190.0193502 -0.342782E-07 0.511E-04 1.33 16.7 T 6 -190.0193502 -0.209926E-08 0.249E-04 1.33 34.3 T SCC iter. ... 0 min, 0.244 sec gradient ... 0 min, 0.545 sec * total energy : -187.3163997 Eh change -0.1600741E-04 Eh gradient norm : 0.0024766 Eh/α predicted -0.1229527E-04 ( -23.19%) displ. norm : 0.1280622 α lambda -0.2572832E-04 maximum displ.: 0.0634061 α in ANC's #3, #5, #1, ... ........................................................................ .............................. CYCLE 414 .............................. ........................................................................ 1 -190.0218886 -0.190022E+03 0.121E-02 1.33 0.0 T 2 -190.0218887 -0.145412E-06 0.724E-03 1.33 1.2 T 3 -190.0218879 0.837972E-06 0.237E-03 1.33 3.6 T 4 -190.0218888 -0.900165E-06 0.561E-04 1.33 15.2 T 5 -190.0218888 -0.258112E-07 0.262E-04 1.33 32.6 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.544 sec * total energy : -187.3164133 Eh change -0.1357177E-04 Eh gradient norm : 0.0017833 Eh/α predicted -0.1307728E-04 ( -3.64%) displ. norm : 0.4737186 α lambda -0.1945460E-04 maximum displ.: 0.2483344 α in ANC's #3, #5, #1, ... ........................................................................ .............................. CYCLE 415 .............................. ........................................................................ 1 -190.0213770 -0.190021E+03 0.311E-02 1.33 0.0 T 2 -190.0213774 -0.385856E-06 0.185E-02 1.33 1.0 T 3 -190.0213767 0.720306E-06 0.246E-03 1.33 3.5 T 4 -190.0213775 -0.814611E-06 0.929E-04 1.33 9.2 T 5 -190.0213775 -0.534085E-07 0.476E-04 1.33 17.9 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.545 sec * total energy : -187.3164246 Eh change -0.1131816E-04 Eh gradient norm : 0.0020123 Eh/α predicted -0.1069938E-04 ( -5.47%) displ. norm : 0.0877757 α lambda -0.1143086E-04 maximum displ.: 0.0461289 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 416 .............................. ........................................................................ 1 -190.0215315 -0.190022E+03 0.655E-03 1.33 0.0 T 2 -190.0215315 -0.507506E-07 0.390E-03 1.33 2.2 T 3 -190.0215314 0.155155E-06 0.115E-03 1.33 7.4 T 4 -190.0215315 -0.166814E-06 0.286E-04 1.33 29.8 T 5 -190.0215315 -0.744910E-08 0.133E-04 1.33 64.4 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.545 sec * total energy : -187.3164326 Eh change -0.7989707E-05 Eh gradient norm : 0.0013379 Eh/α predicted -0.5761069E-05 ( -27.89%) displ. norm : 0.2765265 α lambda -0.1375500E-04 maximum displ.: 0.1472181 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 417 .............................. ........................................................................ 1 -190.0217889 -0.190022E+03 0.180E-02 1.33 0.0 T 2 -190.0217891 -0.157544E-06 0.107E-02 1.33 1.0 T 3 -190.0217886 0.536879E-06 0.209E-03 1.33 4.1 T 4 -190.0217891 -0.592916E-06 0.523E-04 1.33 16.3 T 5 -190.0217892 -0.188106E-07 0.287E-04 1.33 29.7 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.544 sec * total energy : -187.3164444 Eh change -0.1180352E-04 Eh gradient norm : 0.0015831 Eh/α predicted -0.7115673E-05 ( -39.72%) displ. norm : 0.2822577 α lambda -0.1192472E-04 maximum displ.: 0.1498710 α in ANC's #3, #1, #5, ... ........................................................................ .............................. CYCLE 418 .............................. ........................................................................ 1 -190.0220047 -0.190022E+03 0.178E-02 1.33 0.0 T 2 -190.0220048 -0.116007E-06 0.106E-02 1.33 1.0 T 3 -190.0220045 0.303177E-06 0.165E-03 1.33 5.2 T 4 -190.0220049 -0.346515E-06 0.481E-04 1.33 17.8 T 5 -190.0220049 -0.977769E-08 0.287E-04 1.33 29.8 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.544 sec * total energy : -187.3164574 Eh change -0.1306353E-04 Eh gradient norm : 0.0014214 Eh/α predicted -0.6178446E-05 ( -52.70%) displ. norm : 0.6701219 α lambda -0.2206529E-04 maximum displ.: 0.3554846 α in ANC's #3, #1, #5, ... * RMSD in coord.: 0.9897955 α energy gain -0.4311059E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.001637632244019E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010028 0.010040 0.010054 0.010128 0.010158 0.010181 0.010306 0.010368 0.010408 0.010501 0.010557 Highest eigenvalues 2.135356 2.139727 2.176974 2.255285 2.274663 2.354226 ........................................................................ .............................. CYCLE 419 .............................. ........................................................................ 1 -190.0212402 -0.190021E+03 0.414E-02 1.33 0.0 T 2 -190.0212407 -0.490739E-06 0.246E-02 1.33 1.0 T 3 -190.0212401 0.580339E-06 0.278E-03 1.33 3.1 T 4 -190.0212409 -0.766621E-06 0.966E-04 1.33 8.8 T 5 -190.0212409 -0.203289E-07 0.545E-04 1.33 15.7 T SCC iter. ... 0 min, 0.201 sec gradient ... 0 min, 0.545 sec * total energy : -187.3164777 Eh change -0.2025811E-04 Eh gradient norm : 0.0017083 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0251825 α lambda -0.9874025E-05 maximum displ.: 0.0075761 α in ANC's #7, #13, #25, ... ........................................................................ .............................. CYCLE 420 .............................. ........................................................................ 1 -190.0230220 -0.190023E+03 0.487E-03 1.33 0.0 T 2 -190.0230221 -0.683232E-07 0.286E-03 1.33 3.0 T 3 -190.0230218 0.327394E-06 0.163E-03 1.33 5.2 T 4 -190.0230222 -0.374802E-06 0.288E-04 1.33 29.7 T 5 -190.0230222 -0.834169E-08 0.115E-04 1.33 74.3 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.545 sec * total energy : -187.3164861 Eh change -0.8450142E-05 Eh gradient norm : 0.0007005 Eh/α predicted -0.4938745E-05 ( -41.55%) displ. norm : 0.0341533 α lambda -0.4711977E-05 maximum displ.: 0.0119680 α in ANC's #7, #13, #25, ... ........................................................................ .............................. CYCLE 421 .............................. ........................................................................ 1 -190.0233535 -0.190023E+03 0.419E-03 1.33 0.0 T 2 -190.0233535 -0.248877E-07 0.248E-03 1.33 3.4 T 3 -190.0233533 0.236317E-06 0.138E-03 1.33 6.2 T 4 -190.0233536 -0.268427E-06 0.224E-04 1.33 38.1 T 5 -190.0233536 -0.495061E-08 0.103E-04 1.33 83.1 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.545 sec * total energy : -187.3164916 Eh change -0.5446609E-05 Eh gradient norm : 0.0006241 Eh/α predicted -0.2359264E-05 ( -56.68%) displ. norm : 0.0931753 α lambda -0.9166708E-05 maximum displ.: 0.0337125 α in ANC's #7, #13, #9, ... ........................................................................ .............................. CYCLE 422 .............................. ........................................................................ 1 -190.0231011 -0.190023E+03 0.988E-03 1.33 0.0 T 2 -190.0231012 -0.924246E-07 0.586E-03 1.33 1.5 T 3 -190.0231002 0.103311E-05 0.277E-03 1.33 3.1 T 4 -190.0231013 -0.115321E-05 0.445E-04 1.33 19.2 T 5 -190.0231014 -0.161576E-07 0.241E-04 1.33 35.5 T 6 -190.0231014 -0.108068E-08 0.127E-04 1.33 67.3 T SCC iter. ... 0 min, 0.241 sec gradient ... 0 min, 0.545 sec * total energy : -187.3165002 Eh change -0.8651675E-05 Eh gradient norm : 0.0011830 Eh/α predicted -0.4602250E-05 ( -46.81%) displ. norm : 0.0950006 α lambda -0.6774910E-05 maximum displ.: 0.0363371 α in ANC's #7, #13, #9, ... ........................................................................ .............................. CYCLE 423 .............................. ........................................................................ 1 -190.0227208 -0.190023E+03 0.898E-03 1.33 0.0 T 2 -190.0227209 -0.414358E-07 0.533E-03 1.33 1.6 T 3 -190.0227207 0.207807E-06 0.124E-03 1.33 6.9 T 4 -190.0227209 -0.236577E-06 0.288E-04 1.33 29.7 T 5 -190.0227209 -0.392981E-08 0.180E-04 1.33 47.6 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.545 sec * total energy : -187.3165064 Eh change -0.6174216E-05 Eh gradient norm : 0.0013233 Eh/α predicted -0.3403514E-05 ( -44.88%) displ. norm : 0.0966667 α lambda -0.6673422E-05 maximum displ.: 0.0390114 α in ANC's #7, #13, #9, ... ........................................................................ .............................. CYCLE 424 .............................. ........................................................................ 1 -190.0225287 -0.190023E+03 0.830E-03 1.33 0.0 T 2 -190.0225287 -0.443427E-07 0.491E-03 1.33 1.7 T 3 -190.0225286 0.114310E-06 0.997E-04 1.33 8.6 T 4 -190.0225287 -0.132954E-06 0.274E-04 1.33 31.2 T SCC iter. ... 0 min, 0.161 sec gradient ... 0 min, 0.546 sec * total energy : -187.3165140 Eh change -0.7617947E-05 Eh gradient norm : 0.0010033 Eh/α predicted -0.3351412E-05 ( -56.01%) displ. norm : 0.1311757 α lambda -0.8794413E-05 maximum displ.: 0.0556700 α in ANC's #7, #13, #9, ... ........................................................................ .............................. CYCLE 425 .............................. ........................................................................ 1 -190.0223791 -0.190022E+03 0.115E-02 1.33 0.0 T 2 -190.0223793 -0.112309E-06 0.679E-03 1.33 1.3 T 3 -190.0223784 0.901942E-06 0.257E-03 1.33 3.3 T 4 -190.0223794 -0.998742E-06 0.435E-04 1.33 19.6 T 5 -190.0223794 -0.154755E-07 0.225E-04 1.33 38.0 T SCC iter. ... 0 min, 0.222 sec gradient ... 0 min, 0.551 sec * total energy : -187.3165231 Eh change -0.9080186E-05 Eh gradient norm : 0.0005930 Eh/α predicted -0.4434414E-05 ( -51.16%) displ. norm : 0.1052487 α lambda -0.5499203E-05 maximum displ.: 0.0469001 α in ANC's #7, #13, #11, ... ........................................................................ .............................. CYCLE 426 .............................. ........................................................................ 1 -190.0225466 -0.190023E+03 0.926E-03 1.33 0.0 T 2 -190.0225466 -0.637864E-07 0.551E-03 1.33 1.6 T 3 -190.0225461 0.538045E-06 0.200E-03 1.33 4.3 T 4 -190.0225467 -0.597234E-06 0.370E-04 1.33 23.1 T 5 -190.0225467 -0.876810E-08 0.213E-04 1.33 40.0 T SCC iter. ... 0 min, 0.222 sec gradient ... 0 min, 0.619 sec * total energy : -187.3165290 Eh change -0.5928531E-05 Eh gradient norm : 0.0007631 Eh/α predicted -0.2766991E-05 ( -53.33%) displ. norm : 0.1113781 α lambda -0.5585622E-05 maximum displ.: 0.0512667 α in ANC's #7, #13, #5, ... ........................................................................ .............................. CYCLE 427 .............................. ........................................................................ 1 -190.0227806 -0.190023E+03 0.102E-02 1.33 0.0 T 2 -190.0227806 -0.534594E-07 0.611E-03 1.33 1.4 T 3 -190.0227805 0.146368E-06 0.120E-03 1.33 7.1 T 4 -190.0227806 -0.172514E-06 0.364E-04 1.33 23.5 T 5 -190.0227806 -0.312667E-08 0.227E-04 1.33 37.7 T SCC iter. ... 0 min, 0.212 sec gradient ... 0 min, 0.585 sec * total energy : -187.3165354 Eh change -0.6327826E-05 Eh gradient norm : 0.0009472 Eh/α predicted -0.2808913E-05 ( -55.61%) displ. norm : 0.1511770 α lambda -0.7087812E-05 maximum displ.: 0.0707392 α in ANC's #7, #13, #3, ... ........................................................................ .............................. CYCLE 428 .............................. ........................................................................ 1 -190.0229588 -0.190023E+03 0.135E-02 1.33 0.0 T 2 -190.0229588 -0.597132E-07 0.809E-03 1.33 1.1 T 3 -190.0229587 0.144512E-06 0.125E-03 1.33 6.9 T 4 -190.0229589 -0.180224E-06 0.459E-04 1.33 18.6 T 5 -190.0229589 -0.708894E-09 0.270E-04 1.33 31.7 T SCC iter. ... 0 min, 0.222 sec gradient ... 0 min, 0.549 sec * total energy : -187.3165429 Eh change -0.7571805E-05 Eh gradient norm : 0.0008619 Eh/α predicted -0.3581699E-05 ( -52.70%) displ. norm : 0.1517894 α lambda -0.5720315E-05 maximum displ.: 0.0730551 α in ANC's #7, #13, #3, ... ........................................................................ .............................. CYCLE 429 .............................. ........................................................................ 1 -190.0229325 -0.190023E+03 0.128E-02 1.33 0.0 T 2 -190.0229325 -0.727821E-07 0.765E-03 1.33 1.1 T 3 -190.0229319 0.670662E-06 0.217E-03 1.33 3.9 T 4 -190.0229326 -0.744379E-06 0.451E-04 1.33 18.9 T 5 -190.0229326 -0.419470E-08 0.287E-04 1.33 29.7 T SCC iter. ... 0 min, 0.217 sec gradient ... 0 min, 0.553 sec * total energy : -187.3165486 Eh change -0.5700951E-05 Eh gradient norm : 0.0006563 Eh/α predicted -0.2892612E-05 ( -49.26%) displ. norm : 0.1046458 α lambda -0.4428096E-05 maximum displ.: 0.0521541 α in ANC's #7, #13, #3, ... ........................................................................ .............................. CYCLE 430 .............................. ........................................................................ 1 -190.0230021 -0.190023E+03 0.786E-03 1.33 0.0 T 2 -190.0230022 -0.384985E-07 0.466E-03 1.33 1.8 T 3 -190.0230016 0.510747E-06 0.187E-03 1.33 4.6 T 4 -190.0230022 -0.565239E-06 0.296E-04 1.33 28.8 T 5 -190.0230022 -0.499071E-08 0.171E-04 1.33 49.9 T SCC iter. ... 0 min, 0.219 sec gradient ... 0 min, 0.553 sec * total energy : -187.3165531 Eh change -0.4459054E-05 Eh gradient norm : 0.0005630 Eh/α predicted -0.2225264E-05 ( -50.10%) displ. norm : 0.1014604 α lambda -0.4434602E-05 maximum displ.: 0.0509925 α in ANC's #7, #3, #5, ... ........................................................................ .............................. CYCLE 431 .............................. ........................................................................ 1 -190.0230341 -0.190023E+03 0.672E-03 1.33 0.0 T 2 -190.0230341 -0.325440E-07 0.398E-03 1.33 2.1 T 3 -190.0230338 0.347478E-06 0.154E-03 1.33 5.5 T 4 -190.0230342 -0.383458E-06 0.241E-04 1.33 35.5 T 5 -190.0230342 -0.464158E-08 0.135E-04 1.33 63.1 T SCC iter. ... 0 min, 0.216 sec gradient ... 0 min, 0.552 sec * total energy : -187.3165584 Eh change -0.5245444E-05 Eh gradient norm : 0.0007771 Eh/α predicted -0.2229263E-05 ( -57.50%) displ. norm : 0.1197691 α lambda -0.6164632E-05 maximum displ.: 0.0590765 α in ANC's #7, #3, #5, ... ........................................................................ .............................. CYCLE 432 .............................. ........................................................................ 1 -190.0228145 -0.190023E+03 0.790E-03 1.33 0.0 T 2 -190.0228145 -0.421320E-07 0.472E-03 1.33 1.8 T 3 -190.0228144 0.981617E-07 0.877E-04 1.33 9.7 T 4 -190.0228145 -0.110220E-06 0.260E-04 1.33 32.9 T SCC iter. ... 0 min, 0.173 sec gradient ... 0 min, 0.550 sec * total energy : -187.3165651 Eh change -0.6706776E-05 Eh gradient norm : 0.0008248 Eh/α predicted -0.3103514E-05 ( -53.73%) displ. norm : 0.1303922 α lambda -0.6114220E-05 maximum displ.: 0.0636852 α in ANC's #7, #3, #5, ... ........................................................................ .............................. CYCLE 433 .............................. ........................................................................ 1 -190.0225993 -0.190023E+03 0.896E-03 1.33 0.0 T 2 -190.0225993 -0.417147E-07 0.537E-03 1.33 1.6 T 3 -190.0225992 0.792206E-07 0.866E-04 1.33 9.9 T 4 -190.0225993 -0.927315E-07 0.267E-04 1.33 32.1 T SCC iter. ... 0 min, 0.173 sec gradient ... 0 min, 0.546 sec * total energy : -187.3165716 Eh change -0.6537480E-05 Eh gradient norm : 0.0006604 Eh/α predicted -0.3083685E-05 ( -52.83%) displ. norm : 0.1325308 α lambda -0.5426828E-05 maximum displ.: 0.0659224 α in ANC's #7, #3, #5, ... ........................................................................ .............................. CYCLE 434 .............................. ........................................................................ 1 -190.0225938 -0.190023E+03 0.874E-03 1.33 0.0 T 2 -190.0225939 -0.480530E-07 0.520E-03 1.33 1.6 T 3 -190.0225936 0.289903E-06 0.150E-03 1.33 5.7 T 4 -190.0225939 -0.320516E-06 0.268E-04 1.33 31.9 T 5 -190.0225939 -0.512131E-08 0.152E-04 1.33 56.2 T SCC iter. ... 0 min, 0.221 sec gradient ... 0 min, 0.574 sec * total energy : -187.3165779 Eh change -0.6320369E-05 Eh gradient norm : 0.0004815 Eh/α predicted -0.2738728E-05 ( -56.67%) displ. norm : 0.1670521 α lambda -0.6655107E-05 maximum displ.: 0.0850548 α in ANC's #7, #3, #5, ... ........................................................................ .............................. CYCLE 435 .............................. ........................................................................ 1 -190.0225771 -0.190023E+03 0.105E-02 1.33 0.0 T 2 -190.0225772 -0.649141E-07 0.625E-03 1.33 1.4 T 3 -190.0225769 0.325970E-06 0.163E-03 1.33 5.2 T 4 -190.0225772 -0.367553E-06 0.297E-04 1.33 28.7 T 5 -190.0225772 -0.494410E-08 0.181E-04 1.33 47.1 T SCC iter. ... 0 min, 0.227 sec gradient ... 0 min, 0.547 sec * total energy : -187.3165859 Eh change -0.7997183E-05 Eh gradient norm : 0.0006497 Eh/α predicted -0.3370001E-05 ( -57.86%) displ. norm : 0.2246705 α lambda -0.8517125E-05 maximum displ.: 0.1160237 α in ANC's #7, #3, #5, ... ........................................................................ .............................. CYCLE 436 .............................. ........................................................................ 1 -190.0226178 -0.190023E+03 0.138E-02 1.33 0.0 T 2 -190.0226179 -0.966178E-07 0.821E-03 1.33 1.0 T 3 -190.0226177 0.224137E-06 0.149E-03 1.33 5.7 T 4 -190.0226179 -0.270491E-06 0.383E-04 1.33 22.3 T 5 -190.0226179 -0.419934E-08 0.235E-04 1.33 36.3 T SCC iter. ... 0 min, 0.219 sec gradient ... 0 min, 0.571 sec * total energy : -187.3165960 Eh change -0.1012705E-04 Eh gradient norm : 0.0009274 Eh/α predicted -0.4357673E-05 ( -56.97%) displ. norm : 0.2707374 α lambda -0.9667408E-05 maximum displ.: 0.1409428 α in ANC's #7, #3, #5, ... ........................................................................ .............................. CYCLE 437 .............................. ........................................................................ 1 -190.0226458 -0.190023E+03 0.162E-02 1.33 0.0 T 2 -190.0226459 -0.111797E-06 0.962E-03 1.33 1.0 T 3 -190.0226456 0.257902E-06 0.151E-03 1.33 5.7 T 4 -190.0226460 -0.308906E-06 0.494E-04 1.33 17.3 T 5 -190.0226460 -0.959233E-08 0.305E-04 1.33 28.0 T SCC iter. ... 0 min, 0.214 sec gradient ... 0 min, 0.546 sec * total energy : -187.3166075 Eh change -0.1141528E-04 Eh gradient norm : 0.0009114 Eh/α predicted -0.4994337E-05 ( -56.25%) displ. norm : 0.2756133 α lambda -0.1043209E-04 maximum displ.: 0.1437463 α in ANC's #7, #3, #5, ... ........................................................................ .............................. CYCLE 438 .............................. ........................................................................ 1 -190.0226848 -0.190023E+03 0.166E-02 1.33 0.0 T 2 -190.0226849 -0.114428E-06 0.988E-03 1.33 1.0 T 3 -190.0226844 0.549128E-06 0.198E-03 1.33 4.3 T 4 -190.0226850 -0.621632E-06 0.516E-04 1.33 16.6 T 5 -190.0226850 -0.108770E-07 0.313E-04 1.33 27.3 T SCC iter. ... 0 min, 0.217 sec gradient ... 0 min, 0.550 sec * total energy : -187.3166194 Eh change -0.1191073E-04 Eh gradient norm : 0.0007000 Eh/α predicted -0.5395034E-05 ( -54.70%) displ. norm : 0.2821193 α lambda -0.1117174E-04 maximum displ.: 0.1468721 α in ANC's #7, #3, #5, ... ........................................................................ .............................. CYCLE 439 .............................. ........................................................................ 1 -190.0228070 -0.190023E+03 0.167E-02 1.33 0.0 T 2 -190.0228071 -0.118923E-06 0.989E-03 1.33 1.0 T 3 -190.0228062 0.943323E-06 0.250E-03 1.33 3.4 T 4 -190.0228072 -0.104582E-05 0.512E-04 1.33 16.7 T 5 -190.0228072 -0.119106E-07 0.310E-04 1.33 27.5 T 6 -190.0228072 -0.978417E-09 0.150E-04 1.33 56.9 T SCC iter. ... 0 min, 0.260 sec gradient ... 0 min, 0.554 sec * total energy : -187.3166320 Eh change -0.1266672E-04 Eh gradient norm : 0.0005485 Eh/α predicted -0.5787804E-05 ( -54.31%) displ. norm : 0.3357990 α lambda -0.1150126E-04 maximum displ.: 0.1744994 α in ANC's #7, #3, #5, ... ........................................................................ .............................. CYCLE 440 .............................. ........................................................................ 1 -190.0224742 -0.190022E+03 0.197E-02 1.33 0.0 T 2 -190.0224744 -0.173816E-06 0.117E-02 1.33 1.0 T 3 -190.0224733 0.106544E-05 0.268E-03 1.33 3.2 T 4 -190.0224745 -0.118371E-05 0.581E-04 1.33 14.7 T 5 -190.0224745 -0.210636E-07 0.329E-04 1.33 26.0 T 6 -190.0224745 -0.102614E-08 0.151E-04 1.33 56.5 T SCC iter. ... 0 min, 0.250 sec gradient ... 0 min, 0.551 sec * total energy : -187.3166454 Eh change -0.1332578E-04 Eh gradient norm : 0.0008401 Eh/α predicted -0.6041549E-05 ( -54.66%) displ. norm : 0.3308281 α lambda -0.1012616E-04 maximum displ.: 0.1699812 α in ANC's #7, #3, #5, ... ........................................................................ .............................. CYCLE 441 .............................. ........................................................................ 1 -190.0225937 -0.190023E+03 0.191E-02 1.33 0.0 T 2 -190.0225938 -0.149668E-06 0.113E-02 1.33 1.0 T 3 -190.0225933 0.518382E-06 0.193E-03 1.33 4.4 T 4 -190.0225939 -0.592702E-06 0.523E-04 1.33 16.3 T 5 -190.0225939 -0.184703E-07 0.285E-04 1.33 29.9 T SCC iter. ... 0 min, 0.215 sec gradient ... 0 min, 0.552 sec * total energy : -187.3166579 Eh change -0.1250860E-04 Eh gradient norm : 0.0009761 Eh/α predicted -0.5314374E-05 ( -57.51%) displ. norm : 0.3227722 α lambda -0.9262381E-05 maximum displ.: 0.1670963 α in ANC's #3, #7, #5, ... ........................................................................ .............................. CYCLE 442 .............................. ........................................................................ 1 -190.0224058 -0.190022E+03 0.185E-02 1.33 0.0 T 2 -190.0224060 -0.162320E-06 0.110E-02 1.33 1.0 T 3 -190.0224058 0.189211E-06 0.135E-03 1.33 6.3 T 4 -190.0224060 -0.245202E-06 0.469E-04 1.33 18.2 T 5 -190.0224060 -0.140186E-07 0.262E-04 1.33 32.6 T SCC iter. ... 0 min, 0.220 sec gradient ... 0 min, 0.549 sec * total energy : -187.3166698 Eh change -0.1195066E-04 Eh gradient norm : 0.0008861 Eh/α predicted -0.4850211E-05 ( -59.41%) displ. norm : 0.2702505 α lambda -0.9870872E-05 maximum displ.: 0.1454004 α in ANC's #3, #7, #5, ... ........................................................................ .............................. CYCLE 443 .............................. ........................................................................ 1 -190.0229113 -0.190023E+03 0.162E-02 1.33 0.0 T 2 -190.0229114 -0.114235E-06 0.960E-03 1.33 1.0 T 3 -190.0229112 0.247122E-06 0.152E-03 1.33 5.6 T 4 -190.0229115 -0.300642E-06 0.386E-04 1.33 22.1 T 5 -190.0229115 -0.607210E-08 0.231E-04 1.33 37.0 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.547 sec * total energy : -187.3166815 Eh change -0.1168640E-04 Eh gradient norm : 0.0006051 Eh/α predicted -0.5100404E-05 ( -56.36%) displ. norm : 0.2738406 α lambda -0.8872681E-05 maximum displ.: 0.1490106 α in ANC's #3, #7, #5, ... ........................................................................ .............................. CYCLE 444 .............................. ........................................................................ 1 -190.0224206 -0.190022E+03 0.163E-02 1.33 0.0 T 2 -190.0224208 -0.136170E-06 0.968E-03 1.33 1.0 T 3 -190.0224205 0.242474E-06 0.155E-03 1.33 5.5 T 4 -190.0224208 -0.295983E-06 0.417E-04 1.33 20.5 T 5 -190.0224208 -0.763862E-08 0.242E-04 1.33 35.3 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.549 sec * total energy : -187.3166916 Eh change -0.1006282E-04 Eh gradient norm : 0.0007146 Eh/α predicted -0.4587362E-05 ( -54.41%) displ. norm : 0.1887258 α lambda -0.7300738E-05 maximum displ.: 0.1087623 α in ANC's #3, #7, #5, ... ........................................................................ .............................. CYCLE 445 .............................. ........................................................................ 1 -190.0232444 -0.190023E+03 0.118E-02 1.33 0.0 T 2 -190.0232444 -0.576109E-07 0.702E-03 1.33 1.2 T 3 -190.0232443 0.961148E-07 0.105E-03 1.33 8.2 T 4 -190.0232444 -0.120837E-06 0.310E-04 1.33 27.6 T 5 -190.0232444 -0.179392E-08 0.185E-04 1.33 46.1 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.549 sec * total energy : -187.3166994 Eh change -0.7808144E-05 Eh gradient norm : 0.0006929 Eh/α predicted -0.3710448E-05 ( -52.48%) displ. norm : 0.1878115 α lambda -0.5920665E-05 maximum displ.: 0.1074308 α in ANC's #3, #7, #5, ... ........................................................................ .............................. CYCLE 446 .............................. ........................................................................ 1 -190.0228404 -0.190023E+03 0.111E-02 1.33 0.0 T 2 -190.0228404 -0.564449E-07 0.663E-03 1.33 1.3 T 3 -190.0228404 0.832248E-07 0.849E-04 1.33 10.1 T 4 -190.0228405 -0.985276E-07 0.341E-04 1.33 25.1 T SCC iter. ... 0 min, 0.172 sec gradient ... 0 min, 0.551 sec * total energy : -187.3167068 Eh change -0.7422740E-05 Eh gradient norm : 0.0006333 Eh/α predicted -0.3011742E-05 ( -59.43%) displ. norm : 0.1829579 α lambda -0.6599934E-05 maximum displ.: 0.1076363 α in ANC's #3, #7, #5, ... ........................................................................ .............................. CYCLE 447 .............................. ........................................................................ 1 -190.0228047 -0.190023E+03 0.111E-02 1.33 0.0 T 2 -190.0228047 -0.475846E-07 0.658E-03 1.33 1.3 T 3 -190.0228045 0.234596E-06 0.120E-03 1.33 7.1 T 4 -190.0228048 -0.260907E-06 0.350E-04 1.33 24.4 T 5 -190.0228048 -0.790178E-08 0.193E-04 1.33 44.4 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.548 sec * total energy : -187.3167157 Eh change -0.8932644E-05 Eh gradient norm : 0.0005952 Eh/α predicted -0.3353652E-05 ( -62.46%) displ. norm : 0.1932588 α lambda -0.8960757E-05 maximum displ.: 0.1150459 α in ANC's #3, #7, #5, ... ........................................................................ .............................. CYCLE 448 .............................. ........................................................................ 1 -190.0228527 -0.190023E+03 0.125E-02 1.33 0.0 T 2 -190.0228528 -0.757387E-07 0.741E-03 1.33 1.2 T 3 -190.0228525 0.345915E-06 0.144E-03 1.33 5.9 T 4 -190.0228528 -0.383516E-06 0.375E-04 1.33 22.8 T 5 -190.0228528 -0.110670E-07 0.197E-04 1.33 43.4 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.548 sec * total energy : -187.3167263 Eh change -0.1058757E-04 Eh gradient norm : 0.0006312 Eh/α predicted -0.4559188E-05 ( -56.94%) displ. norm : 0.2526251 α lambda -0.1106205E-04 maximum displ.: 0.1504380 α in ANC's #3, #7, #5, ... ........................................................................ .............................. CYCLE 449 .............................. ........................................................................ 1 -190.0225604 -0.190023E+03 0.174E-02 1.33 0.0 T 2 -190.0225605 -0.136054E-06 0.103E-02 1.33 1.0 T 3 -190.0225600 0.519685E-06 0.182E-03 1.33 4.7 T 4 -190.0225606 -0.582354E-06 0.473E-04 1.33 18.1 T 5 -190.0225606 -0.199832E-07 0.238E-04 1.33 35.9 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.548 sec * total energy : -187.3167387 Eh change -0.1235914E-04 Eh gradient norm : 0.0010206 Eh/α predicted -0.5692651E-05 ( -53.94%) displ. norm : 0.2572643 α lambda -0.1047435E-04 maximum displ.: 0.1554728 α in ANC's #3, #7, #5, ... ........................................................................ .............................. CYCLE 450 .............................. ........................................................................ 1 -190.0225887 -0.190023E+03 0.174E-02 1.33 0.0 T 2 -190.0225888 -0.141184E-06 0.103E-02 1.33 1.0 T 3 -190.0225885 0.261236E-06 0.135E-03 1.33 6.3 T 4 -190.0225888 -0.301744E-06 0.445E-04 1.33 19.2 T 5 -190.0225889 -0.187885E-07 0.210E-04 1.33 40.6 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.562 sec * total energy : -187.3167495 Eh change -0.1080956E-04 Eh gradient norm : 0.0010814 Eh/α predicted -0.5395158E-05 ( -50.09%) displ. norm : 0.2567463 α lambda -0.9460608E-05 maximum displ.: 0.1561227 α in ANC's #3, #7, #5, ... ........................................................................ .............................. CYCLE 451 .............................. ........................................................................ 1 -190.0224066 -0.190022E+03 0.170E-02 1.33 0.0 T 2 -190.0224067 -0.992300E-07 0.101E-02 1.33 1.0 T 3 -190.0224066 0.134948E-06 0.107E-03 1.33 8.0 T 4 -190.0224067 -0.170490E-06 0.375E-04 1.33 22.8 T 5 -190.0224067 -0.980538E-08 0.201E-04 1.33 42.5 T SCC iter. ... 0 min, 0.228 sec gradient ... 0 min, 0.555 sec * total energy : -187.3167608 Eh change -0.1130671E-04 Eh gradient norm : 0.0008064 Eh/α predicted -0.4870825E-05 ( -56.92%) displ. norm : 0.2585653 α lambda -0.1047199E-04 maximum displ.: 0.1602591 α in ANC's #3, #7, #5, ... ........................................................................ .............................. CYCLE 452 .............................. ........................................................................ 1 -190.0226771 -0.190023E+03 0.165E-02 1.33 0.0 T 2 -190.0226772 -0.934518E-07 0.979E-03 1.33 1.0 T 3 -190.0226771 0.868524E-07 0.987E-04 1.33 8.7 T 4 -190.0226772 -0.121183E-06 0.366E-04 1.33 23.3 T SCC iter. ... 0 min, 0.183 sec gradient ... 0 min, 0.556 sec * total energy : -187.3167728 Eh change -0.1197569E-04 Eh gradient norm : 0.0005292 Eh/α predicted -0.5396179E-05 ( -54.94%) displ. norm : 0.3411638 α lambda -0.1183025E-04 maximum displ.: 0.2102669 α in ANC's #3, #7, #5, ... ........................................................................ .............................. CYCLE 453 .............................. ........................................................................ 1 -190.0222422 -0.190022E+03 0.211E-02 1.33 0.0 T 2 -190.0222424 -0.157348E-06 0.126E-02 1.33 1.0 T 3 -190.0222421 0.235709E-06 0.152E-03 1.33 5.6 T 4 -190.0222424 -0.296503E-06 0.523E-04 1.33 16.3 T 5 -190.0222425 -0.112119E-07 0.302E-04 1.33 28.3 T SCC iter. ... 0 min, 0.227 sec gradient ... 0 min, 0.561 sec * total energy : -187.3167865 Eh change -0.1374072E-04 Eh gradient norm : 0.0008129 Eh/α predicted -0.6225353E-05 ( -54.69%) displ. norm : 0.3403716 α lambda -0.1185853E-04 maximum displ.: 0.2129610 α in ANC's #3, #7, #5, ... ........................................................................ .............................. CYCLE 454 .............................. ........................................................................ 1 -190.0224192 -0.190022E+03 0.206E-02 1.33 0.0 T 2 -190.0224194 -0.150617E-06 0.123E-02 1.33 1.0 T 3 -190.0224192 0.183659E-06 0.139E-03 1.33 6.2 T 4 -190.0224194 -0.244015E-06 0.486E-04 1.33 17.6 T 5 -190.0224194 -0.803337E-08 0.276E-04 1.33 31.0 T SCC iter. ... 0 min, 0.228 sec gradient ... 0 min, 0.558 sec * total energy : -187.3168009 Eh change -0.1442720E-04 Eh gradient norm : 0.0010179 Eh/α predicted -0.6238950E-05 ( -56.76%) displ. norm : 0.4280888 α lambda -0.1523973E-04 maximum displ.: 0.2678891 α in ANC's #3, #7, #5, ... ........................................................................ .............................. CYCLE 455 .............................. ........................................................................ 1 -190.0223439 -0.190022E+03 0.259E-02 1.33 0.0 T 2 -190.0223441 -0.217623E-06 0.154E-02 1.33 1.0 T 3 -190.0223438 0.310424E-06 0.169E-03 1.33 5.1 T 4 -190.0223442 -0.397746E-06 0.641E-04 1.33 13.3 T 5 -190.0223442 -0.177623E-07 0.366E-04 1.33 23.3 T SCC iter. ... 0 min, 0.227 sec gradient ... 0 min, 0.556 sec * total energy : -187.3168199 Eh change -0.1900283E-04 Eh gradient norm : 0.0010903 Eh/α predicted -0.8242481E-05 ( -56.62%) displ. norm : 0.4316965 α lambda -0.1779795E-04 maximum displ.: 0.2733074 α in ANC's #3, #7, #2, ... ........................................................................ .............................. CYCLE 456 .............................. ........................................................................ 1 -190.0224889 -0.190022E+03 0.260E-02 1.33 0.0 T 2 -190.0224891 -0.249171E-06 0.155E-02 1.33 1.0 T 3 -190.0224887 0.433519E-06 0.192E-03 1.33 4.5 T 4 -190.0224892 -0.530647E-06 0.699E-04 1.33 12.2 T 5 -190.0224893 -0.268149E-07 0.389E-04 1.33 22.0 T SCC iter. ... 0 min, 0.226 sec gradient ... 0 min, 0.566 sec * total energy : -187.3168414 Eh change -0.2145753E-04 Eh gradient norm : 0.0010921 Eh/α predicted -0.9638305E-05 ( -55.08%) displ. norm : 0.4389112 α lambda -0.1959491E-04 maximum displ.: 0.2801858 α in ANC's #3, #7, #2, ... ........................................................................ .............................. CYCLE 457 .............................. ........................................................................ 1 -190.0227667 -0.190023E+03 0.258E-02 1.33 0.0 T 2 -190.0227669 -0.239147E-06 0.153E-02 1.33 1.0 T 3 -190.0227664 0.502890E-06 0.200E-03 1.33 4.3 T 4 -190.0227670 -0.599513E-06 0.743E-04 1.33 11.5 T 5 -190.0227670 -0.292860E-07 0.411E-04 1.33 20.8 T SCC iter. ... 0 min, 0.227 sec gradient ... 0 min, 0.555 sec * total energy : -187.3168648 Eh change -0.2336902E-04 Eh gradient norm : 0.0007231 Eh/α predicted -0.1064003E-04 ( -54.47%) displ. norm : 0.4445028 α lambda -0.2037187E-04 maximum displ.: 0.2870047 α in ANC's #3, #7, #2, ... ........................................................................ .............................. CYCLE 458 .............................. ........................................................................ 1 -190.0231354 -0.190023E+03 0.261E-02 1.33 0.0 T 2 -190.0231357 -0.282022E-06 0.156E-02 1.33 1.0 T 3 -190.0231352 0.509275E-06 0.207E-03 1.33 4.1 T 4 -190.0231358 -0.606079E-06 0.829E-04 1.33 10.3 T 5 -190.0231359 -0.413308E-07 0.454E-04 1.33 18.8 T SCC iter. ... 0 min, 0.226 sec gradient ... 0 min, 0.555 sec * total energy : -187.3168890 Eh change -0.2422921E-04 Eh gradient norm : 0.0012316 Eh/α predicted -0.1108542E-04 ( -54.25%) displ. norm : 0.4529824 α lambda -0.2113372E-04 maximum displ.: 0.2921074 α in ANC's #3, #7, #2, ... * RMSD in coord.: 0.6845523 α energy gain -0.4315570E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.001718932067033E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010027 0.010041 0.010052 0.010126 0.010155 0.010183 0.010313 0.010360 0.010397 0.010500 0.010557 Highest eigenvalues 2.135916 2.139054 2.177165 2.258193 2.275987 2.348001 ........................................................................ .............................. CYCLE 459 .............................. ........................................................................ 1 -190.0221831 -0.190022E+03 0.256E-02 1.33 0.0 T 2 -190.0221834 -0.246722E-06 0.152E-02 1.33 1.0 T 3 -190.0221831 0.325855E-06 0.172E-03 1.33 5.0 T 4 -190.0221835 -0.409778E-06 0.754E-04 1.33 11.3 T 5 -190.0221835 -0.325871E-07 0.408E-04 1.33 21.0 T SCC iter. ... 0 min, 0.201 sec gradient ... 0 min, 0.543 sec * total energy : -187.3169144 Eh change -0.2539093E-04 Eh gradient norm : 0.0014282 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0319937 α lambda -0.9977222E-05 maximum displ.: 0.0099198 α in ANC's #14, #3, #34, ... ........................................................................ .............................. CYCLE 460 .............................. ........................................................................ 1 -190.0236552 -0.190024E+03 0.538E-03 1.33 0.0 T 2 -190.0236553 -0.587027E-07 0.323E-03 1.33 2.6 T 3 -190.0236551 0.164327E-06 0.115E-03 1.33 7.4 T 4 -190.0236553 -0.174367E-06 0.342E-04 1.33 25.0 T 5 -190.0236553 -0.125124E-07 0.138E-04 1.33 61.9 T SCC iter. ... 0 min, 0.201 sec gradient ... 0 min, 0.543 sec * total energy : -187.3169253 Eh change -0.1087737E-04 Eh gradient norm : 0.0006478 Eh/α predicted -0.4991452E-05 ( -54.11%) displ. norm : 0.0758086 α lambda -0.1278959E-04 maximum displ.: 0.0258612 α in ANC's #14, #3, #6, ... ........................................................................ .............................. CYCLE 461 .............................. ........................................................................ 1 -190.0243173 -0.190024E+03 0.104E-02 1.33 0.0 T 2 -190.0243174 -0.976021E-07 0.634E-03 1.33 1.3 T 3 -190.0243171 0.259246E-06 0.152E-03 1.33 5.6 T 4 -190.0243174 -0.280942E-06 0.482E-04 1.33 17.7 T 5 -190.0243174 -0.155665E-07 0.263E-04 1.33 32.5 T SCC iter. ... 0 min, 0.201 sec gradient ... 0 min, 0.544 sec * total energy : -187.3169382 Eh change -0.1298050E-04 Eh gradient norm : 0.0009645 Eh/α predicted -0.6413658E-05 ( -50.59%) displ. norm : 0.0803232 α lambda -0.8181307E-05 maximum displ.: 0.0303232 α in ANC's #3, #14, #6, ... ........................................................................ .............................. CYCLE 462 .............................. ........................................................................ 1 -190.0237404 -0.190024E+03 0.926E-03 1.33 0.0 T 2 -190.0237405 -0.517558E-07 0.562E-03 1.33 1.5 T 3 -190.0237404 0.655237E-07 0.984E-04 1.33 8.7 T 4 -190.0237405 -0.780534E-07 0.332E-04 1.33 25.7 T SCC iter. ... 0 min, 0.186 sec gradient ... 0 min, 0.554 sec * total energy : -187.3169464 Eh change -0.8166804E-05 Eh gradient norm : 0.0009640 Eh/α predicted -0.4102573E-05 ( -49.77%) displ. norm : 0.0857547 α lambda -0.7370490E-05 maximum displ.: 0.0352346 α in ANC's #3, #14, #6, ... ........................................................................ .............................. CYCLE 463 .............................. ........................................................................ 1 -190.0231610 -0.190023E+03 0.754E-03 1.33 0.0 T 2 -190.0231610 -0.281433E-07 0.457E-03 1.33 1.9 T 3 -190.0231608 0.198390E-06 0.125E-03 1.33 6.8 T 4 -190.0231611 -0.215119E-06 0.265E-04 1.33 32.3 T 5 -190.0231611 -0.348405E-08 0.145E-04 1.33 58.9 T SCC iter. ... 0 min, 0.242 sec gradient ... 0 min, 0.611 sec * total energy : -187.3169538 Eh change -0.7406747E-05 Eh gradient norm : 0.0008515 Eh/α predicted -0.3698748E-05 ( -50.06%) displ. norm : 0.1159852 α lambda -0.9134561E-05 maximum displ.: 0.0501311 α in ANC's #3, #6, #14, ... ........................................................................ .............................. CYCLE 464 .............................. ........................................................................ 1 -190.0226052 -0.190023E+03 0.894E-03 1.33 0.0 T 2 -190.0226052 -0.499406E-07 0.536E-03 1.33 1.6 T 3 -190.0226049 0.302169E-06 0.146E-03 1.33 5.8 T 4 -190.0226053 -0.327209E-06 0.304E-04 1.33 28.1 T 5 -190.0226053 -0.827225E-08 0.149E-04 1.33 57.1 T SCC iter. ... 0 min, 0.232 sec gradient ... 0 min, 0.546 sec * total energy : -187.3169636 Eh change -0.9756464E-05 Eh gradient norm : 0.0007859 Eh/α predicted -0.4598858E-05 ( -52.86%) displ. norm : 0.1402300 α lambda -0.1019816E-04 maximum displ.: 0.0626837 α in ANC's #3, #6, #14, ... ........................................................................ .............................. CYCLE 465 .............................. ........................................................................ 1 -190.0223319 -0.190022E+03 0.103E-02 1.33 0.0 T 2 -190.0223319 -0.616534E-07 0.620E-03 1.33 1.4 T 3 -190.0223316 0.359730E-06 0.160E-03 1.33 5.3 T 4 -190.0223320 -0.389756E-06 0.420E-04 1.33 20.3 T 5 -190.0223320 -0.125335E-07 0.221E-04 1.33 38.7 T SCC iter. ... 0 min, 0.218 sec gradient ... 0 min, 0.543 sec * total energy : -187.3169746 Eh change -0.1102166E-04 Eh gradient norm : 0.0010220 Eh/α predicted -0.5158040E-05 ( -53.20%) displ. norm : 0.1450717 α lambda -0.9560219E-05 maximum displ.: 0.0672658 α in ANC's #3, #6, #14, ... ........................................................................ .............................. CYCLE 466 .............................. ........................................................................ 1 -190.0227633 -0.190023E+03 0.112E-02 1.33 0.0 T 2 -190.0227633 -0.560462E-07 0.677E-03 1.33 1.3 T 3 -190.0227633 0.513663E-07 0.880E-04 1.33 9.7 T 4 -190.0227633 -0.672656E-07 0.403E-04 1.33 21.2 T SCC iter. ... 0 min, 0.173 sec gradient ... 0 min, 0.553 sec * total energy : -187.3169853 Eh change -0.1068980E-04 Eh gradient norm : 0.0010199 Eh/α predicted -0.4825610E-05 ( -54.86%) displ. norm : 0.1540279 α lambda -0.1032540E-04 maximum displ.: 0.0740281 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 467 .............................. ........................................................................ 1 -190.0233316 -0.190023E+03 0.123E-02 1.33 0.0 T 2 -190.0233316 -0.686301E-07 0.740E-03 1.33 1.2 T 3 -190.0233315 0.118899E-06 0.111E-03 1.33 7.7 T 4 -190.0233317 -0.143284E-06 0.424E-04 1.33 20.1 T 5 -190.0233317 -0.623439E-08 0.238E-04 1.33 35.9 T SCC iter. ... 0 min, 0.213 sec gradient ... 0 min, 0.544 sec * total energy : -187.3169966 Eh change -0.1132635E-04 Eh gradient norm : 0.0009278 Eh/α predicted -0.5220422E-05 ( -53.91%) displ. norm : 0.2316614 α lambda -0.1421880E-04 maximum displ.: 0.1138829 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 468 .............................. ........................................................................ 1 -190.0237307 -0.190024E+03 0.181E-02 1.33 0.0 T 2 -190.0237309 -0.146822E-06 0.109E-02 1.33 1.0 T 3 -190.0237303 0.530453E-06 0.210E-03 1.33 4.1 T 4 -190.0237309 -0.606881E-06 0.586E-04 1.33 14.6 T 5 -190.0237310 -0.117240E-07 0.355E-04 1.33 24.1 T SCC iter. ... 0 min, 0.212 sec gradient ... 0 min, 0.544 sec * total energy : -187.3170111 Eh change -0.1447674E-04 Eh gradient norm : 0.0009684 Eh/α predicted -0.7286263E-05 ( -49.67%) displ. norm : 0.2333031 α lambda -0.1294752E-04 maximum displ.: 0.1186185 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 469 .............................. ........................................................................ 1 -190.0236428 -0.190024E+03 0.171E-02 1.33 0.0 T 2 -190.0236429 -0.138717E-06 0.102E-02 1.33 1.0 T 3 -190.0236425 0.380770E-06 0.180E-03 1.33 4.7 T 4 -190.0236430 -0.449586E-06 0.510E-04 1.33 16.7 T 5 -190.0236430 -0.977229E-08 0.301E-04 1.33 28.4 T SCC iter. ... 0 min, 0.225 sec gradient ... 0 min, 0.545 sec * total energy : -187.3170256 Eh change -0.1450931E-04 Eh gradient norm : 0.0009906 Eh/α predicted -0.6631833E-05 ( -54.29%) displ. norm : 0.2045505 α lambda -0.1238890E-04 maximum displ.: 0.1086486 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 470 .............................. ........................................................................ 1 -190.0235682 -0.190024E+03 0.137E-02 1.33 0.0 T 2 -190.0235683 -0.108332E-06 0.821E-03 1.33 1.0 T 3 -190.0235683 0.706785E-07 0.110E-03 1.33 7.8 T 4 -190.0235684 -0.101929E-06 0.427E-04 1.33 20.0 T 5 -190.0235684 -0.355311E-08 0.286E-04 1.33 29.9 T SCC iter. ... 0 min, 0.208 sec gradient ... 0 min, 0.527 sec * total energy : -187.3170399 Eh change -0.1433870E-04 Eh gradient norm : 0.0009664 Eh/α predicted -0.6311039E-05 ( -55.99%) displ. norm : 0.2104004 α lambda -0.1236620E-04 maximum displ.: 0.1153247 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 471 .............................. ........................................................................ 1 -190.0231769 -0.190023E+03 0.130E-02 1.33 0.0 T 2 -190.0231770 -0.912042E-07 0.777E-03 1.33 1.1 T 3 -190.0231767 0.290378E-06 0.159E-03 1.33 5.4 T 4 -190.0231770 -0.322978E-06 0.500E-04 1.33 17.1 T 5 -190.0231771 -0.134700E-07 0.307E-04 1.33 27.9 T SCC iter. ... 0 min, 0.211 sec gradient ... 0 min, 0.526 sec * total energy : -187.3170544 Eh change -0.1451006E-04 Eh gradient norm : 0.0009112 Eh/α predicted -0.6309123E-05 ( -56.52%) displ. norm : 0.2116682 α lambda -0.1219517E-04 maximum displ.: 0.1193115 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 472 .............................. ........................................................................ 1 -190.0229164 -0.190023E+03 0.119E-02 1.33 0.0 T 2 -190.0229165 -0.870908E-07 0.711E-03 1.33 1.2 T 3 -190.0229156 0.834797E-06 0.243E-03 1.33 3.5 T 4 -190.0229165 -0.917207E-06 0.441E-04 1.33 19.4 T 5 -190.0229165 -0.105223E-07 0.266E-04 1.33 32.1 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.541 sec * total energy : -187.3170693 Eh change -0.1488665E-04 Eh gradient norm : 0.0008258 Eh/α predicted -0.6222677E-05 ( -58.20%) displ. norm : 0.2150186 α lambda -0.1234605E-04 maximum displ.: 0.1234654 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 473 .............................. ........................................................................ 1 -190.0228310 -0.190023E+03 0.121E-02 1.33 0.0 T 2 -190.0228311 -0.892316E-07 0.718E-03 1.33 1.2 T 3 -190.0228303 0.770718E-06 0.230E-03 1.33 3.7 T 4 -190.0228312 -0.852444E-06 0.375E-04 1.33 22.8 T 5 -190.0228312 -0.959901E-08 0.214E-04 1.33 39.8 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.542 sec * total energy : -187.3170849 Eh change -0.1558645E-04 Eh gradient norm : 0.0008462 Eh/α predicted -0.6304863E-05 ( -59.55%) displ. norm : 0.2239615 α lambda -0.1449108E-04 maximum displ.: 0.1305123 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 474 .............................. ........................................................................ 1 -190.0228481 -0.190023E+03 0.136E-02 1.33 0.0 T 2 -190.0228482 -0.930525E-07 0.807E-03 1.33 1.1 T 3 -190.0228478 0.392932E-06 0.169E-03 1.33 5.1 T 4 -190.0228483 -0.449569E-06 0.394E-04 1.33 21.7 T 5 -190.0228483 -0.787122E-08 0.227E-04 1.33 37.7 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.542 sec * total energy : -187.3171027 Eh change -0.1774181E-04 Eh gradient norm : 0.0009766 Eh/α predicted -0.7412157E-05 ( -58.22%) displ. norm : 0.2700335 α lambda -0.1669442E-04 maximum displ.: 0.1588467 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 475 .............................. ........................................................................ 1 -190.0230425 -0.190023E+03 0.177E-02 1.33 0.0 T 2 -190.0230427 -0.141050E-06 0.105E-02 1.33 1.0 T 3 -190.0230425 0.139165E-06 0.136E-03 1.33 6.3 T 4 -190.0230427 -0.195997E-06 0.515E-04 1.33 16.6 T 5 -190.0230427 -0.853569E-08 0.275E-04 1.33 31.1 T SCC iter. ... 0 min, 0.222 sec gradient ... 0 min, 0.555 sec * total energy : -187.3171228 Eh change -0.2016054E-04 Eh gradient norm : 0.0010343 Eh/α predicted -0.8622165E-05 ( -57.23%) displ. norm : 0.2784027 α lambda -0.1577679E-04 maximum displ.: 0.1653495 α in ANC's #3, #6, #4, ... ........................................................................ .............................. CYCLE 476 .............................. ........................................................................ 1 -190.0230429 -0.190023E+03 0.182E-02 1.33 0.0 T 2 -190.0230431 -0.112518E-06 0.109E-02 1.33 1.0 T 3 -190.0230428 0.229753E-06 0.160E-03 1.33 5.3 T 4 -190.0230431 -0.286866E-06 0.532E-04 1.33 16.1 T 5 -190.0230431 -0.687595E-08 0.322E-04 1.33 26.5 T SCC iter. ... 0 min, 0.221 sec gradient ... 0 min, 0.548 sec * total energy : -187.3171415 Eh change -0.1871974E-04 Eh gradient norm : 0.0009838 Eh/α predicted -0.8163245E-05 ( -56.39%) displ. norm : 0.2838983 α lambda -0.1605347E-04 maximum displ.: 0.1703416 α in ANC's #3, #4, #6, ... ........................................................................ .............................. CYCLE 477 .............................. ........................................................................ 1 -190.0232894 -0.190023E+03 0.188E-02 1.33 0.0 T 2 -190.0232895 -0.140130E-06 0.113E-02 1.33 1.0 T 3 -190.0232891 0.408971E-06 0.196E-03 1.33 4.4 T 4 -190.0232896 -0.475856E-06 0.559E-04 1.33 15.3 T 5 -190.0232896 -0.118902E-07 0.349E-04 1.33 24.5 T SCC iter. ... 0 min, 0.216 sec gradient ... 0 min, 0.548 sec * total energy : -187.3171611 Eh change -0.1956722E-04 Eh gradient norm : 0.0006729 Eh/α predicted -0.8315919E-05 ( -57.50%) displ. norm : 0.3592659 α lambda -0.1921884E-04 maximum displ.: 0.2132290 α in ANC's #3, #4, #6, ... ........................................................................ .............................. CYCLE 478 .............................. ........................................................................ 1 -190.0229381 -0.190023E+03 0.228E-02 1.33 0.0 T 2 -190.0229383 -0.145674E-06 0.137E-02 1.33 1.0 T 3 -190.0229379 0.428701E-06 0.204E-03 1.33 4.2 T 4 -190.0229384 -0.499815E-06 0.610E-04 1.33 14.0 T 5 -190.0229384 -0.107833E-07 0.378E-04 1.33 22.6 T SCC iter. ... 0 min, 0.209 sec gradient ... 0 min, 0.547 sec * total energy : -187.3171846 Eh change -0.2346921E-04 Eh gradient norm : 0.0012129 Eh/α predicted -0.1016342E-04 ( -56.69%) displ. norm : 0.4359588 α lambda -0.2523089E-04 maximum displ.: 0.2609881 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 479 .............................. ........................................................................ 1 -190.0230739 -0.190023E+03 0.274E-02 1.33 0.0 T 2 -190.0230742 -0.249259E-06 0.165E-02 1.33 1.0 T 3 -190.0230740 0.226164E-06 0.177E-03 1.33 4.8 T 4 -190.0230743 -0.296078E-06 0.708E-04 1.33 12.1 T 5 -190.0230743 -0.182463E-07 0.397E-04 1.33 21.5 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.544 sec * total energy : -187.3172135 Eh change -0.2889188E-04 Eh gradient norm : 0.0014822 Eh/α predicted -0.1368261E-04 ( -52.64%) displ. norm : 0.4935847 α lambda -0.2611182E-04 maximum displ.: 0.2930738 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 480 .............................. ........................................................................ 1 -190.0222372 -0.190022E+03 0.298E-02 1.33 0.0 T 2 -190.0222374 -0.183314E-06 0.179E-02 1.33 1.0 T 3 -190.0222370 0.342798E-06 0.176E-03 1.33 4.8 T 4 -190.0222375 -0.407696E-06 0.751E-04 1.33 11.4 T 5 -190.0222375 -0.271521E-07 0.402E-04 1.33 21.2 T SCC iter. ... 0 min, 0.201 sec gradient ... 0 min, 0.544 sec * total energy : -187.3172441 Eh change -0.3062978E-04 Eh gradient norm : 0.0017091 Eh/α predicted -0.1447183E-04 ( -52.75%) displ. norm : 0.4948862 α lambda -0.2547979E-04 maximum displ.: 0.2961283 α in ANC's #3, #4, #2, ... ........................................................................ .............................. CYCLE 481 .............................. ........................................................................ 1 -190.0222157 -0.190022E+03 0.289E-02 1.33 0.0 T 2 -190.0222159 -0.227772E-06 0.173E-02 1.33 1.0 T 3 -190.0222146 0.133054E-05 0.291E-03 1.33 2.9 T 4 -190.0222161 -0.147259E-05 0.739E-04 1.33 11.6 T 5 -190.0222161 -0.267818E-07 0.405E-04 1.33 21.1 T 6 -190.0222161 -0.316800E-08 0.168E-04 1.33 51.0 T SCC iter. ... 0 min, 0.247 sec gradient ... 0 min, 0.546 sec * total energy : -187.3172759 Eh change -0.3184423E-04 Eh gradient norm : 0.0014669 Eh/α predicted -0.1413199E-04 ( -55.62%) displ. norm : 0.4958855 α lambda -0.2568824E-04 maximum displ.: 0.2993023 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 482 .............................. ........................................................................ 1 -190.0225771 -0.190023E+03 0.282E-02 1.33 0.0 T 2 -190.0225774 -0.330418E-06 0.169E-02 1.33 1.0 T 3 -190.0225750 0.234475E-05 0.388E-03 1.33 2.2 T 4 -190.0225776 -0.256029E-05 0.832E-04 1.33 10.3 T 5 -190.0225776 -0.489777E-07 0.433E-04 1.33 19.7 T 6 -190.0225777 -0.279627E-08 0.199E-04 1.33 43.0 T SCC iter. ... 0 min, 0.246 sec gradient ... 0 min, 0.545 sec * total energy : -187.3173068 Eh change -0.3087412E-04 Eh gradient norm : 0.0008681 Eh/α predicted -0.1425324E-04 ( -53.83%) displ. norm : 0.4181703 α lambda -0.1965742E-04 maximum displ.: 0.2544534 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 483 .............................. ........................................................................ 1 -190.0226710 -0.190023E+03 0.232E-02 1.33 0.0 T 2 -190.0226712 -0.234872E-06 0.138E-02 1.33 1.0 T 3 -190.0226697 0.148745E-05 0.311E-03 1.33 2.8 T 4 -190.0226713 -0.163276E-05 0.712E-04 1.33 12.0 T 5 -190.0226714 -0.353249E-07 0.369E-04 1.33 23.2 T 6 -190.0226714 -0.970090E-09 0.176E-04 1.33 48.6 T SCC iter. ... 0 min, 0.247 sec gradient ... 0 min, 0.545 sec * total energy : -187.3173304 Eh change -0.2354583E-04 Eh gradient norm : 0.0008624 Eh/α predicted -0.1059409E-04 ( -55.01%) displ. norm : 0.3468484 α lambda -0.1728478E-04 maximum displ.: 0.2140182 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 484 .............................. ........................................................................ 1 -190.0233609 -0.190023E+03 0.189E-02 1.33 0.0 T 2 -190.0233611 -0.152878E-06 0.113E-02 1.33 1.0 T 3 -190.0233606 0.524888E-06 0.189E-03 1.33 4.5 T 4 -190.0233611 -0.583948E-06 0.601E-04 1.33 14.2 T 5 -190.0233612 -0.251243E-07 0.307E-04 1.33 27.8 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.546 sec * total energy : -187.3173522 Eh change -0.2185428E-04 Eh gradient norm : 0.0010762 Eh/α predicted -0.9109133E-05 ( -58.32%) displ. norm : 0.3526804 α lambda -0.1891856E-04 maximum displ.: 0.2182716 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 485 .............................. ........................................................................ 1 -190.0232969 -0.190023E+03 0.197E-02 1.33 0.0 T 2 -190.0232970 -0.118253E-06 0.118E-02 1.33 1.0 T 3 -190.0232969 0.924246E-07 0.111E-03 1.33 7.7 T 4 -190.0232971 -0.136880E-06 0.534E-04 1.33 16.0 T 5 -190.0232971 -0.982942E-08 0.272E-04 1.33 31.4 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.545 sec * total energy : -187.3173763 Eh change -0.2410038E-04 Eh gradient norm : 0.0011278 Eh/α predicted -0.9985649E-05 ( -58.57%) displ. norm : 0.3582055 α lambda -0.2080991E-04 maximum displ.: 0.2237075 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 486 .............................. ........................................................................ 1 -190.0237339 -0.190024E+03 0.209E-02 1.33 0.0 T 2 -190.0237341 -0.132795E-06 0.125E-02 1.33 1.0 T 3 -190.0237338 0.265035E-06 0.165E-03 1.33 5.2 T 4 -190.0237341 -0.327074E-06 0.558E-04 1.33 15.3 T 5 -190.0237341 -0.690360E-08 0.348E-04 1.33 24.5 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.545 sec * total energy : -187.3174016 Eh change -0.2530461E-04 Eh gradient norm : 0.0010498 Eh/α predicted -0.1100263E-04 ( -56.52%) displ. norm : 0.3630894 α lambda -0.1916668E-04 maximum displ.: 0.2265681 α in ANC's #3, #2, #4, ... ........................................................................ .............................. CYCLE 487 .............................. ........................................................................ 1 -190.0231878 -0.190023E+03 0.224E-02 1.33 0.0 T 2 -190.0231879 -0.141657E-06 0.134E-02 1.33 1.0 T 3 -190.0231876 0.361718E-06 0.187E-03 1.33 4.6 T 4 -190.0231880 -0.436514E-06 0.545E-04 1.33 15.7 T 5 -190.0231880 -0.594881E-08 0.351E-04 1.33 24.4 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.544 sec * total energy : -187.3174242 Eh change -0.2258797E-04 Eh gradient norm : 0.0007457 Eh/α predicted -0.1014851E-04 ( -55.07%) displ. norm : 0.3642782 α lambda -0.1714119E-04 maximum displ.: 0.2292577 α in ANC's #3, #2, #7, ... ........................................................................ .............................. CYCLE 488 .............................. ........................................................................ 1 -190.0234894 -0.190023E+03 0.228E-02 1.33 0.0 T 2 -190.0234895 -0.150906E-06 0.136E-02 1.33 1.0 T 3 -190.0234892 0.308073E-06 0.177E-03 1.33 4.8 T 4 -190.0234896 -0.378686E-06 0.540E-04 1.33 15.8 T 5 -190.0234896 -0.721718E-08 0.321E-04 1.33 26.6 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.545 sec * total energy : -187.3174455 Eh change -0.2133134E-04 Eh gradient norm : 0.0008125 Eh/α predicted -0.9077794E-05 ( -57.44%) displ. norm : 0.3626640 α lambda -0.1525668E-04 maximum displ.: 0.2281065 α in ANC's #3, #2, #7, ... ........................................................................ .............................. CYCLE 489 .............................. ........................................................................ 1 -190.0231915 -0.190023E+03 0.230E-02 1.33 0.0 T 2 -190.0231916 -0.120155E-06 0.138E-02 1.33 1.0 T 3 -190.0231914 0.163654E-06 0.142E-03 1.33 6.0 T 4 -190.0231916 -0.214906E-06 0.558E-04 1.33 15.3 T 5 -190.0231916 -0.744521E-08 0.302E-04 1.33 28.3 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.545 sec * total energy : -187.3174656 Eh change -0.2010644E-04 Eh gradient norm : 0.0008400 Eh/α predicted -0.8076915E-05 ( -59.83%) displ. norm : 0.3657039 α lambda -0.1643412E-04 maximum displ.: 0.2309307 α in ANC's #3, #2, #7, ... ........................................................................ .............................. CYCLE 490 .............................. ........................................................................ 1 -190.0233068 -0.190023E+03 0.234E-02 1.33 0.0 T 2 -190.0233069 -0.123479E-06 0.140E-02 1.33 1.0 T 3 -190.0233067 0.224365E-06 0.153E-03 1.33 5.6 T 4 -190.0233070 -0.272164E-06 0.625E-04 1.33 13.7 T 5 -190.0233070 -0.141279E-07 0.337E-04 1.33 25.4 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.544 sec * total energy : -187.3174864 Eh change -0.2076427E-04 Eh gradient norm : 0.0008961 Eh/α predicted -0.8707126E-05 ( -58.07%) displ. norm : 0.3700119 α lambda -0.1660054E-04 maximum displ.: 0.2342184 α in ANC's #3, #2, #7, ... ........................................................................ .............................. CYCLE 491 .............................. ........................................................................ 1 -190.0231654 -0.190023E+03 0.238E-02 1.33 0.0 T 2 -190.0231655 -0.145131E-06 0.143E-02 1.33 1.0 T 3 -190.0231650 0.512348E-06 0.209E-03 1.33 4.1 T 4 -190.0231656 -0.576047E-06 0.691E-04 1.33 12.4 T 5 -190.0231656 -0.202027E-07 0.385E-04 1.33 22.2 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.545 sec * total energy : -187.3175060 Eh change -0.1961878E-04 Eh gradient norm : 0.0008316 Eh/α predicted -0.8808015E-05 ( -55.10%) displ. norm : 0.3713583 α lambda -0.1456400E-04 maximum displ.: 0.2363721 α in ANC's #3, #2, #7, ... ........................................................................ .............................. CYCLE 492 .............................. ........................................................................ 1 -190.0232635 -0.190023E+03 0.236E-02 1.33 0.0 T 2 -190.0232637 -0.178142E-06 0.142E-02 1.33 1.0 T 3 -190.0232628 0.811190E-06 0.248E-03 1.33 3.4 T 4 -190.0232637 -0.894073E-06 0.723E-04 1.33 11.8 T 5 -190.0232638 -0.281785E-07 0.395E-04 1.33 21.6 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.545 sec * total energy : -187.3175235 Eh change -0.1745782E-04 Eh gradient norm : 0.0008385 Eh/α predicted -0.7731986E-05 ( -55.71%) displ. norm : 0.3716891 α lambda -0.1308791E-04 maximum displ.: 0.2369541 α in ANC's #3, #2, #7, ... ........................................................................ .............................. CYCLE 493 .............................. ........................................................................ 1 -190.0230980 -0.190023E+03 0.231E-02 1.33 0.0 T 2 -190.0230982 -0.155823E-06 0.139E-02 1.33 1.0 T 3 -190.0230976 0.589950E-06 0.216E-03 1.33 4.0 T 4 -190.0230982 -0.661771E-06 0.656E-04 1.33 13.0 T 5 -190.0230983 -0.203331E-07 0.361E-04 1.33 23.6 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.545 sec * total energy : -187.3175398 Eh change -0.1629085E-04 Eh gradient norm : 0.0008508 Eh/α predicted -0.6947552E-05 ( -57.35%) displ. norm : 0.3728766 α lambda -0.1455615E-04 maximum displ.: 0.2382692 α in ANC's #3, #2, #7, ... ........................................................................ .............................. CYCLE 494 .............................. ........................................................................ 1 -190.0232772 -0.190023E+03 0.225E-02 1.33 0.0 T 2 -190.0232773 -0.162726E-06 0.135E-02 1.33 1.0 T 3 -190.0232769 0.406111E-06 0.185E-03 1.32 4.6 T 4 -190.0232774 -0.469123E-06 0.613E-04 1.33 13.9 T 5 -190.0232774 -0.177308E-07 0.325E-04 1.33 26.3 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.544 sec * total energy : -187.3175580 Eh change -0.1823324E-04 Eh gradient norm : 0.0009489 Eh/α predicted -0.7730057E-05 ( -57.60%) displ. norm : 0.5138162 α lambda -0.2095871E-04 maximum displ.: 0.3261620 α in ANC's #3, #2, #7, ... ........................................................................ .............................. CYCLE 495 .............................. ........................................................................ 1 -190.0229580 -0.190023E+03 0.309E-02 1.32 0.0 T 2 -190.0229583 -0.258504E-06 0.185E-02 1.32 1.0 T 3 -190.0229579 0.397193E-06 0.201E-03 1.32 4.2 T 4 -190.0229584 -0.502996E-06 0.781E-04 1.32 10.9 T 5 -190.0229584 -0.194764E-07 0.399E-04 1.32 21.4 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.545 sec * total energy : -187.3175835 Eh change -0.2544172E-04 Eh gradient norm : 0.0010654 Eh/α predicted -0.1171087E-04 ( -53.97%) displ. norm : 0.5102428 α lambda -0.2096762E-04 maximum displ.: 0.3262968 α in ANC's #3, #2, #7, ... ........................................................................ .............................. CYCLE 496 .............................. ........................................................................ 1 -190.0220743 -0.190022E+03 0.311E-02 1.32 0.0 T 2 -190.0220746 -0.285410E-06 0.186E-02 1.32 1.0 T 3 -190.0220743 0.280858E-06 0.187E-03 1.32 4.6 T 4 -190.0220747 -0.386069E-06 0.777E-04 1.32 11.0 T 5 -190.0220747 -0.181859E-07 0.396E-04 1.32 21.6 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.545 sec * total energy : -187.3176030 Eh change -0.1950146E-04 Eh gradient norm : 0.0015362 Eh/α predicted -0.1169869E-04 ( -40.01%) displ. norm : 0.4176799 α lambda -0.1776261E-04 maximum displ.: 0.2635400 α in ANC's #3, #2, #7, ... ........................................................................ .............................. CYCLE 497 .............................. ........................................................................ 1 -190.0234566 -0.190023E+03 0.259E-02 1.32 0.0 T 2 -190.0234567 -0.174215E-06 0.155E-02 1.32 1.0 T 3 -190.0234564 0.293736E-06 0.191E-03 1.32 4.5 T 4 -190.0234568 -0.380390E-06 0.678E-04 1.32 12.6 T 5 -190.0234568 -0.428309E-08 0.351E-04 1.32 24.3 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.546 sec * total energy : -187.3176225 Eh change -0.1956595E-04 Eh gradient norm : 0.0009738 Eh/α predicted -0.9572517E-05 ( -51.08%) displ. norm : 0.6123763 α lambda -0.1911977E-04 maximum displ.: 0.3868077 α in ANC's #3, #2, #7, ... ........................................................................ .............................. CYCLE 498 .............................. ........................................................................ 1 -190.0222438 -0.190022E+03 0.383E-02 1.32 0.0 T 2 -190.0222443 -0.424033E-06 0.229E-02 1.32 1.0 T 3 -190.0222439 0.387699E-06 0.234E-03 1.32 3.6 T 4 -190.0222444 -0.558465E-06 0.945E-04 1.32 9.0 T 5 -190.0222444 -0.187348E-07 0.496E-04 1.32 17.2 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.545 sec * total energy : -187.3176389 Eh change -0.1640411E-04 Eh gradient norm : 0.0017805 Eh/α predicted -0.1115484E-04 ( -32.00%) displ. norm : 0.3039915 α lambda -0.1447541E-04 maximum displ.: 0.1881324 α in ANC's #3, #2, #7, ... * RMSD in coord.: 0.9563234 α energy gain -0.7499321E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.002085183765034E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010031 0.010048 0.010059 0.010125 0.010175 0.010196 0.010295 0.010361 0.010408 0.010515 0.010563 Highest eigenvalues 2.135230 2.140301 2.175212 2.260040 2.283401 2.351520 ........................................................................ .............................. CYCLE 499 .............................. ........................................................................ 1 -190.0238636 -0.190024E+03 0.195E-02 1.32 0.0 T 2 -190.0238638 -0.200236E-06 0.116E-02 1.32 1.0 T 3 -190.0238636 0.206120E-06 0.162E-03 1.32 5.3 T 4 -190.0238638 -0.261492E-06 0.550E-04 1.32 15.5 T 5 -190.0238638 -0.111840E-07 0.315E-04 1.32 27.1 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.546 sec * total energy : -187.3176511 Eh change -0.1219795E-04 Eh gradient norm : 0.0013361 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0294595 α lambda -0.9430387E-05 maximum displ.: 0.0094143 α in ANC's #25, #33, #28, ... ........................................................................ .............................. CYCLE 500 .............................. ........................................................................ 1 -190.0234636 -0.190023E+03 0.566E-03 1.32 0.0 T 2 -190.0234637 -0.590824E-07 0.337E-03 1.32 2.5 T 3 -190.0234635 0.173839E-06 0.120E-03 1.32 7.1 T 4 -190.0234637 -0.183805E-06 0.336E-04 1.32 25.4 T 5 -190.0234637 -0.126335E-07 0.134E-04 1.32 63.9 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.545 sec * total energy : -187.3176602 Eh change -0.9048990E-05 Eh gradient norm : 0.0006017 Eh/α predicted -0.4717980E-05 ( -47.86%) displ. norm : 0.0586661 α lambda -0.9309135E-05 maximum displ.: 0.0180553 α in ANC's #25, #33, #8, ... ........................................................................ .............................. CYCLE 501 .............................. ........................................................................ 1 -190.0232594 -0.190023E+03 0.838E-03 1.32 0.0 T 2 -190.0232595 -0.395766E-07 0.509E-03 1.32 1.7 T 3 -190.0232592 0.272613E-06 0.144E-03 1.32 5.9 T 4 -190.0232595 -0.293937E-06 0.393E-04 1.32 21.7 T 5 -190.0232595 -0.877128E-08 0.229E-04 1.32 37.3 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.545 sec * total energy : -187.3176706 Eh change -0.1045350E-04 Eh gradient norm : 0.0010980 Eh/α predicted -0.4662934E-05 ( -55.39%) displ. norm : 0.1166863 α lambda -0.1324463E-04 maximum displ.: 0.0336686 α in ANC's #8, #14, #25, ... ........................................................................ .............................. CYCLE 502 .............................. ........................................................................ 1 -190.0232652 -0.190023E+03 0.158E-02 1.32 0.0 T 2 -190.0232653 -0.949729E-07 0.957E-03 1.32 1.0 T 3 -190.0232647 0.514346E-06 0.199E-03 1.32 4.3 T 4 -190.0232653 -0.558719E-06 0.656E-04 1.32 13.0 T 5 -190.0232653 -0.167194E-07 0.394E-04 1.32 21.7 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.545 sec * total energy : -187.3176827 Eh change -0.1210741E-04 Eh gradient norm : 0.0012408 Eh/α predicted -0.6668451E-05 ( -44.92%) displ. norm : 0.0803253 α lambda -0.7074917E-05 maximum displ.: 0.0274738 α in ANC's #14, #8, #7, ... ........................................................................ .............................. CYCLE 503 .............................. ........................................................................ 1 -190.0234431 -0.190023E+03 0.896E-03 1.32 0.0 T 2 -190.0234431 -0.351807E-07 0.539E-03 1.32 1.6 T 3 -190.0234430 0.623945E-07 0.800E-04 1.32 10.7 T 4 -190.0234431 -0.723538E-07 0.309E-04 1.32 27.6 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.545 sec * total energy : -187.3176889 Eh change -0.6120733E-05 Eh gradient norm : 0.0008782 Eh/α predicted -0.3549678E-05 ( -42.01%) displ. norm : 0.0835277 α lambda -0.6648831E-05 maximum displ.: 0.0313034 α in ANC's #14, #8, #7, ... ........................................................................ .............................. CYCLE 504 .............................. ........................................................................ 1 -190.0236480 -0.190024E+03 0.842E-03 1.32 0.0 T 2 -190.0236480 -0.473192E-07 0.501E-03 1.32 1.7 T 3 -190.0236478 0.186843E-06 0.119E-03 1.32 7.2 T 4 -190.0236480 -0.200323E-06 0.283E-04 1.32 30.2 T 5 -190.0236480 -0.889952E-08 0.121E-04 1.32 70.4 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.545 sec * total energy : -187.3176963 Eh change -0.7415008E-05 Eh gradient norm : 0.0005993 Eh/α predicted -0.3336112E-05 ( -55.01%) displ. norm : 0.1141660 α lambda -0.8607516E-05 maximum displ.: 0.0444997 α in ANC's #14, #8, #7, ... ........................................................................ .............................. CYCLE 505 .............................. ........................................................................ 1 -190.0237655 -0.190024E+03 0.100E-02 1.32 0.0 T 2 -190.0237656 -0.688711E-07 0.597E-03 1.32 1.4 T 3 -190.0237651 0.420688E-06 0.179E-03 1.32 4.8 T 4 -190.0237656 -0.455559E-06 0.384E-04 1.32 22.3 T 5 -190.0237656 -0.139546E-07 0.191E-04 1.32 44.8 T SCC iter. ... 0 min, 0.206 sec gradient ... 0 min, 0.546 sec * total energy : -187.3177060 Eh change -0.9757211E-05 Eh gradient norm : 0.0009910 Eh/α predicted -0.4343200E-05 ( -55.49%) displ. norm : 0.1519603 α lambda -0.9330223E-05 maximum displ.: 0.0592788 α in ANC's #14, #8, #7, ... ........................................................................ .............................. CYCLE 506 .............................. ........................................................................ 1 -190.0235252 -0.190024E+03 0.127E-02 1.32 0.0 T 2 -190.0235253 -0.764950E-07 0.760E-03 1.32 1.1 T 3 -190.0235249 0.358265E-06 0.176E-03 1.32 4.9 T 4 -190.0235253 -0.394229E-06 0.514E-04 1.32 16.6 T 5 -190.0235254 -0.107343E-07 0.312E-04 1.32 27.4 T SCC iter. ... 0 min, 0.202 sec gradient ... 0 min, 0.547 sec * total energy : -187.3177157 Eh change -0.9718472E-05 Eh gradient norm : 0.0010252 Eh/α predicted -0.4719254E-05 ( -51.44%) displ. norm : 0.1521989 α lambda -0.6158037E-05 maximum displ.: 0.0591358 α in ANC's #14, #8, #7, ... ........................................................................ .............................. CYCLE 507 .............................. ........................................................................ 1 -190.0233694 -0.190023E+03 0.120E-02 1.32 0.0 T 2 -190.0233695 -0.475988E-07 0.721E-03 1.32 1.2 T 3 -190.0233694 0.855447E-07 0.101E-03 1.32 8.4 T 4 -190.0233695 -0.107586E-06 0.407E-04 1.32 21.0 T 5 -190.0233695 -0.997289E-09 0.239E-04 1.32 35.8 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.545 sec * total energy : -187.3177226 Eh change -0.6811536E-05 Eh gradient norm : 0.0007894 Eh/α predicted -0.3112788E-05 ( -54.30%) displ. norm : 0.1101747 α lambda -0.5506920E-05 maximum displ.: 0.0427716 α in ANC's #8, #14, #7, ... ........................................................................ .............................. CYCLE 508 .............................. ........................................................................ 1 -190.0235127 -0.190024E+03 0.860E-03 1.32 0.0 T 2 -190.0235127 -0.320417E-07 0.514E-03 1.32 1.7 T 3 -190.0235125 0.190214E-06 0.118E-03 1.32 7.2 T 4 -190.0235127 -0.211922E-06 0.349E-04 1.32 24.5 T 5 -190.0235127 -0.293602E-08 0.228E-04 1.32 37.4 T SCC iter. ... 0 min, 0.205 sec gradient ... 0 min, 0.545 sec * total energy : -187.3177284 Eh change -0.5872941E-05 Eh gradient norm : 0.0005607 Eh/α predicted -0.2776577E-05 ( -52.72%) displ. norm : 0.1262843 α lambda -0.7493442E-05 maximum displ.: 0.0480750 α in ANC's #8, #14, #7, ... ........................................................................ .............................. CYCLE 509 .............................. ........................................................................ 1 -190.0236546 -0.190024E+03 0.971E-03 1.32 0.0 T 2 -190.0236546 -0.736353E-07 0.576E-03 1.32 1.5 T 3 -190.0236539 0.728575E-06 0.227E-03 1.32 3.8 T 4 -190.0236547 -0.806322E-06 0.408E-04 1.32 20.9 T 5 -190.0236547 -0.103159E-07 0.250E-04 1.32 34.2 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.545 sec * total energy : -187.3177353 Eh change -0.6884725E-05 Eh gradient norm : 0.0007378 Eh/α predicted -0.3778160E-05 ( -45.12%) displ. norm : 0.1301734 α lambda -0.6321827E-05 maximum displ.: 0.0493219 α in ANC's #8, #10, #7, ... ........................................................................ .............................. CYCLE 510 .............................. ........................................................................ 1 -190.0234506 -0.190023E+03 0.922E-03 1.32 0.0 T 2 -190.0234507 -0.687108E-07 0.546E-03 1.32 1.6 T 3 -190.0234501 0.573939E-06 0.201E-03 1.32 4.3 T 4 -190.0234507 -0.632195E-06 0.362E-04 1.32 23.6 T 5 -190.0234507 -0.109837E-07 0.200E-04 1.32 42.7 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.545 sec * total energy : -187.3177411 Eh change -0.5793938E-05 Eh gradient norm : 0.0009661 Eh/α predicted -0.3189729E-05 ( -44.95%) displ. norm : 0.0854272 α lambda -0.4855741E-05 maximum displ.: 0.0288481 α in ANC's #8, #4, #10, ... ........................................................................ .............................. CYCLE 511 .............................. ........................................................................ 1 -190.0237328 -0.190024E+03 0.613E-03 1.32 0.0 T 2 -190.0237329 -0.188716E-07 0.368E-03 1.32 2.3 T 3 -190.0237328 0.415780E-07 0.632E-04 1.32 13.5 T 4 -190.0237329 -0.486498E-07 0.218E-04 1.32 39.2 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.545 sec * total energy : -187.3177467 Eh change -0.5571729E-05 Eh gradient norm : 0.0007726 Eh/α predicted -0.2441656E-05 ( -56.18%) displ. norm : 0.1735635 α lambda -0.7859326E-05 maximum displ.: 0.0623970 α in ANC's #8, #4, #10, ... ........................................................................ .............................. CYCLE 512 .............................. ........................................................................ 1 -190.0235175 -0.190024E+03 0.124E-02 1.32 0.0 T 2 -190.0235176 -0.735519E-07 0.745E-03 1.32 1.1 T 3 -190.0235175 0.106383E-06 0.997E-04 1.32 8.6 T 4 -190.0235176 -0.116342E-06 0.435E-04 1.32 19.6 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.544 sec * total energy : -187.3177548 Eh change -0.8086303E-05 Eh gradient norm : 0.0007669 Eh/α predicted -0.3983688E-05 ( -50.74%) displ. norm : 0.1297141 α lambda -0.5878721E-05 maximum displ.: 0.0459690 α in ANC's #4, #8, #13, ... ........................................................................ .............................. CYCLE 513 .............................. ........................................................................ 1 -190.0239155 -0.190024E+03 0.103E-02 1.32 0.0 T 2 -190.0239156 -0.429238E-07 0.617E-03 1.32 1.4 T 3 -190.0239149 0.626769E-06 0.204E-03 1.32 4.2 T 4 -190.0239156 -0.679423E-06 0.329E-04 1.32 26.0 T 5 -190.0239156 -0.656405E-08 0.196E-04 1.32 43.6 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.545 sec * total energy : -187.3177605 Eh change -0.5707675E-05 Eh gradient norm : 0.0007382 Eh/α predicted -0.2964102E-05 ( -48.07%) displ. norm : 0.1383218 α lambda -0.4977702E-05 maximum displ.: 0.0510796 α in ANC's #8, #4, #7, ... ........................................................................ .............................. CYCLE 514 .............................. ........................................................................ 1 -190.0234064 -0.190023E+03 0.104E-02 1.32 0.0 T 2 -190.0234065 -0.567543E-07 0.618E-03 1.32 1.4 T 3 -190.0234062 0.252686E-06 0.140E-03 1.32 6.1 T 4 -190.0234065 -0.279102E-06 0.301E-04 1.32 28.4 T 5 -190.0234065 -0.649695E-08 0.168E-04 1.32 51.0 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.545 sec * total energy : -187.3177650 Eh change -0.4541805E-05 Eh gradient norm : 0.0008471 Eh/α predicted -0.2514005E-05 ( -44.65%) displ. norm : 0.1383292 α lambda -0.5142734E-05 maximum displ.: 0.0526262 α in ANC's #4, #8, #10, ... ........................................................................ .............................. CYCLE 515 .............................. ........................................................................ 1 -190.0234713 -0.190023E+03 0.106E-02 1.32 0.0 T 2 -190.0234713 -0.435779E-07 0.635E-03 1.32 1.3 T 3 -190.0234711 0.195901E-06 0.127E-03 1.32 6.7 T 4 -190.0234713 -0.221354E-06 0.327E-04 1.32 26.1 T 5 -190.0234713 -0.275085E-08 0.200E-04 1.32 42.7 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.545 sec * total energy : -187.3177703 Eh change -0.5245517E-05 Eh gradient norm : 0.0006632 Eh/α predicted -0.2594302E-05 ( -50.54%) displ. norm : 0.1354817 α lambda -0.3530600E-05 maximum displ.: 0.0520851 α in ANC's #4, #8, #10, ... ........................................................................ .............................. CYCLE 516 .............................. ........................................................................ 1 -190.0234363 -0.190023E+03 0.942E-03 1.32 0.0 T 2 -190.0234364 -0.303088E-07 0.562E-03 1.32 1.5 T 3 -190.0234362 0.127392E-06 0.999E-04 1.32 8.6 T 4 -190.0234364 -0.144702E-06 0.287E-04 1.32 29.8 T SCC iter. ... 0 min, 0.167 sec gradient ... 0 min, 0.546 sec * total energy : -187.3177742 Eh change -0.3973952E-05 Eh gradient norm : 0.0006020 Eh/α predicted -0.1780671E-05 ( -55.19%) displ. norm : 0.1362060 α lambda -0.3561961E-05 maximum displ.: 0.0537492 α in ANC's #4, #8, #2, ... ........................................................................ .............................. CYCLE 517 .............................. ........................................................................ 1 -190.0236078 -0.190024E+03 0.942E-03 1.32 0.0 T 2 -190.0236079 -0.325667E-07 0.562E-03 1.32 1.5 T 3 -190.0236074 0.467852E-06 0.176E-03 1.32 4.9 T 4 -190.0236079 -0.510889E-06 0.300E-04 1.32 28.5 T 5 -190.0236079 -0.254917E-08 0.178E-04 1.32 47.9 T SCC iter. ... 0 min, 0.203 sec gradient ... 0 min, 0.545 sec * total energy : -187.3177779 Eh change -0.3614982E-05 Eh gradient norm : 0.0005234 Eh/α predicted -0.1799044E-05 ( -50.23%) displ. norm : 0.0711003 α lambda -0.2135068E-05 maximum displ.: 0.0290953 α in ANC's #4, #2, #10, ... ........................................................................ .............................. CYCLE 518 .............................. ........................................................................ 1 -190.0239945 -0.190024E+03 0.546E-03 1.32 0.0 T 2 -190.0239945 -0.132554E-07 0.325E-03 1.32 2.6 T 3 -190.0239944 0.126283E-06 0.938E-04 1.32 9.1 T 4 -190.0239945 -0.138565E-06 0.161E-04 1.32 53.0 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.545 sec * total energy : -187.3177801 Eh change -0.2255434E-05 Eh gradient norm : 0.0004925 Eh/α predicted -0.1072658E-05 ( -52.44%) displ. norm : 0.0711003 α lambda 0.0000000E+00 maximum displ.: 0.0290953 α in ANC's #4, #2, #10, ... ........................................................................ .............................. CYCLE 519 .............................. ........................................................................ 1 -190.0243339 -0.190024E+03 0.545E-03 1.32 0.0 T 2 -190.0243339 -0.110806E-07 0.325E-03 1.32 2.6 T 3 -190.0243338 0.162387E-06 0.104E-03 1.32 8.2 T 4 -190.0243340 -0.176967E-06 0.155E-04 1.32 55.1 T 5 -190.0243340 -0.120201E-08 0.834E-05 1.32 102.4 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.546 sec * total energy : -187.3177803 Eh change -0.1702422E-06 Eh gradient norm : 0.0008584 Eh/α predicted -0.3015314E-08 ( -98.23%) displ. norm : 0.0283050 α lambda -0.1855893E-05 maximum displ.: 0.0102008 α in ANC's #4, #10, #7, ... ........................................................................ .............................. CYCLE 520 .............................. ........................................................................ 1 -190.0239453 -0.190024E+03 0.247E-03 1.32 0.0 T 2 -190.0239453 -0.948378E-08 0.147E-03 1.32 5.8 T 3 -190.0239453 0.230204E-07 0.419E-04 1.32 20.4 T 4 -190.0239453 -0.244222E-07 0.126E-04 1.32 68.0 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.545 sec * total energy : -187.3177822 Eh change -0.1895696E-05 Eh gradient norm : 0.0004234 Eh/α predicted -0.9308401E-06 ( -50.90%) displ. norm : 0.0339409 α lambda -0.1744502E-05 maximum displ.: 0.0131053 α in ANC's #2, #4, #12, ... ........................................................................ .............................. CYCLE 521 .............................. ........................................................................ 1 -190.0238054 -0.190024E+03 0.332E-03 1.32 0.0 T 2 -190.0238054 -0.864193E-08 0.197E-03 1.32 4.3 T 3 -190.0238053 0.107780E-06 0.870E-04 1.32 9.8 T 4 -190.0238054 -0.118583E-06 0.127E-04 1.32 67.4 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.545 sec * total energy : -187.3177842 Eh change -0.2040988E-05 Eh gradient norm : 0.0003486 Eh/α predicted -0.8753280E-06 ( -57.11%) displ. norm : 0.0363862 α lambda -0.1877363E-05 maximum displ.: 0.0143806 α in ANC's #2, #12, #4, ... ........................................................................ .............................. CYCLE 522 .............................. ........................................................................ 1 -190.0237525 -0.190024E+03 0.339E-03 1.32 0.0 T 2 -190.0237525 -0.609072E-08 0.200E-03 1.32 4.3 T 3 -190.0237525 0.861176E-07 0.774E-04 1.32 11.0 T 4 -190.0237526 -0.943841E-07 0.104E-04 1.32 82.0 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.546 sec * total energy : -187.3177860 Eh change -0.1807409E-05 Eh gradient norm : 0.0003441 Eh/α predicted -0.9430655E-06 ( -47.82%) displ. norm : 0.0402859 α lambda -0.2010120E-05 maximum displ.: 0.0163821 α in ANC's #2, #12, #4, ... ........................................................................ .............................. CYCLE 523 .............................. ........................................................................ 1 -190.0238005 -0.190024E+03 0.335E-03 1.32 0.0 T 2 -190.0238005 -0.343957E-08 0.198E-03 1.32 4.3 T 3 -190.0238005 0.239837E-07 0.446E-04 1.32 19.2 T 4 -190.0238005 -0.268926E-07 0.693E-05 1.32 123.2 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.545 sec * total energy : -187.3177880 Eh change -0.1950129E-05 Eh gradient norm : 0.0003564 Eh/α predicted -0.1009565E-05 ( -48.23%) displ. norm : 0.0449084 α lambda -0.2483835E-05 maximum displ.: 0.0184795 α in ANC's #2, #12, #4, ... ........................................................................ .............................. CYCLE 524 .............................. ........................................................................ 1 -190.0237790 -0.190024E+03 0.350E-03 1.32 0.0 T 2 -190.0237790 -0.511869E-08 0.206E-03 1.32 4.1 T 3 -190.0237790 0.110202E-07 0.344E-04 1.32 24.9 T 4 -190.0237790 -0.131151E-07 0.792E-05 1.32 107.9 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.545 sec * total energy : -187.3177902 Eh change -0.2185525E-05 Eh gradient norm : 0.0002668 Eh/α predicted -0.1243696E-05 ( -43.09%) displ. norm : 0.0481017 α lambda -0.2578665E-05 maximum displ.: 0.0199655 α in ANC's #2, #12, #4, ... ........................................................................ .............................. CYCLE 525 .............................. ........................................................................ 1 -190.0238112 -0.190024E+03 0.361E-03 1.32 0.0 T 2 -190.0238112 -0.581130E-08 0.213E-03 1.32 4.0 T 3 -190.0238112 0.278781E-07 0.481E-04 1.32 17.8 T 4 -190.0238112 -0.313096E-07 0.907E-05 1.32 94.2 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.545 sec * total energy : -187.3177922 Eh change -0.2041037E-05 Eh gradient norm : 0.0001917 Eh/α predicted -0.1290790E-05 ( -36.76%) displ. norm : 0.2400050 α lambda -0.5775924E-05 maximum displ.: 0.1022647 α in ANC's #2, #4, #12, ... ........................................................................ .............................. CYCLE 526 .............................. ........................................................................ 1 -190.0237448 -0.190024E+03 0.172E-02 1.32 0.0 T 2 -190.0237449 -0.855316E-07 0.101E-02 1.32 1.0 T 3 -190.0237446 0.300266E-06 0.167E-03 1.32 5.1 T 4 -190.0237449 -0.349061E-06 0.344E-04 1.32 24.8 T 5 -190.0237449 -0.462992E-08 0.190E-04 1.32 45.0 T SCC iter. ... 0 min, 0.204 sec gradient ... 0 min, 0.545 sec * total energy : -187.3177978 Eh change -0.5558462E-05 Eh gradient norm : 0.0002996 Eh/α predicted -0.2965665E-05 ( -46.65%) displ. norm : 0.1255587 α lambda -0.1536364E-05 maximum displ.: 0.0549240 α in ANC's #2, #4, #12, ... ........................................................................ .............................. CYCLE 527 .............................. ........................................................................ 1 -190.0237380 -0.190024E+03 0.860E-03 1.32 0.0 T 2 -190.0237380 -0.161930E-07 0.509E-03 1.32 1.7 T 3 -190.0237380 0.697724E-07 0.843E-04 1.32 10.1 T 4 -190.0237381 -0.815788E-07 0.155E-04 1.32 55.1 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.545 sec * total energy : -187.3177996 Eh change -0.1801829E-05 Eh gradient norm : 0.0002745 Eh/α predicted -0.7782342E-06 ( -56.81%) displ. norm : 0.1233327 α lambda -0.1541653E-05 maximum displ.: 0.0546171 α in ANC's #2, #4, #12, ... ........................................................................ .............................. CYCLE 528 .............................. ........................................................................ 1 -190.0238835 -0.190024E+03 0.863E-03 1.32 0.0 T 2 -190.0238835 -0.151234E-07 0.513E-03 1.32 1.7 T 3 -190.0238835 0.550826E-07 0.749E-04 1.32 11.4 T 4 -190.0238835 -0.653072E-07 0.166E-04 1.32 51.5 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.546 sec * total energy : -187.3178015 Eh change -0.1960556E-05 Eh gradient norm : 0.0001690 Eh/α predicted -0.7790082E-06 ( -60.27%) displ. norm : 0.1250177 α lambda -0.1822482E-05 maximum displ.: 0.0562320 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 529 .............................. ........................................................................ 1 -190.0238490 -0.190024E+03 0.870E-03 1.32 0.0 T 2 -190.0238490 -0.159841E-07 0.518E-03 1.32 1.6 T 3 -190.0238490 0.344042E-07 0.615E-04 1.32 13.9 T 4 -190.0238490 -0.430606E-07 0.180E-04 1.32 47.4 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.545 sec * total energy : -187.3178036 Eh change -0.2104963E-05 Eh gradient norm : 0.0002018 Eh/α predicted -0.9214232E-06 ( -56.23%) displ. norm : 0.1255305 α lambda -0.1828085E-05 maximum displ.: 0.0580719 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 530 .............................. ........................................................................ 1 -190.0238472 -0.190024E+03 0.867E-03 1.32 0.0 T 2 -190.0238473 -0.164052E-07 0.516E-03 1.32 1.7 T 3 -190.0238472 0.179588E-07 0.480E-04 1.32 17.8 T 4 -190.0238473 -0.251403E-07 0.185E-04 1.32 46.2 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.545 sec * total energy : -187.3178057 Eh change -0.2113757E-05 Eh gradient norm : 0.0002205 Eh/α predicted -0.9230650E-06 ( -56.33%) displ. norm : 0.1254499 α lambda -0.1627203E-05 maximum displ.: 0.0593246 α in ANC's #2, #4, #7, ... ........................................................................ .............................. CYCLE 531 .............................. ........................................................................ 1 -190.0238014 -0.190024E+03 0.866E-03 1.32 0.0 T 2 -190.0238014 -0.156944E-07 0.515E-03 1.32 1.7 T 3 -190.0238013 0.283107E-07 0.523E-04 1.32 16.4 T 4 -190.0238014 -0.365724E-07 0.178E-04 1.32 48.0 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.545 sec * total energy : -187.3178078 Eh change -0.2057811E-05 Eh gradient norm : 0.0002214 Eh/α predicted -0.8219397E-06 ( -60.06%) displ. norm : 0.1215571 α lambda -0.1597926E-05 maximum displ.: 0.0579522 α in ANC's #2, #7, #4, ... ........................................................................ .............................. CYCLE 532 .............................. ........................................................................ 1 -190.0237633 -0.190024E+03 0.875E-03 1.32 0.0 T 2 -190.0237633 -0.148899E-07 0.521E-03 1.32 1.6 T 3 -190.0237632 0.734204E-07 0.696E-04 1.32 12.3 T 4 -190.0237633 -0.849447E-07 0.174E-04 1.32 49.2 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.546 sec * total energy : -187.3178100 Eh change -0.2227470E-05 Eh gradient norm : 0.0002358 Eh/α predicted -0.8084636E-06 ( -63.70%) displ. norm : 0.1216854 α lambda -0.1998622E-05 maximum displ.: 0.0573340 α in ANC's #2, #7, #4, ... ........................................................................ .............................. CYCLE 533 .............................. ........................................................................ 1 -190.0237832 -0.190024E+03 0.938E-03 1.32 0.0 T 2 -190.0237832 -0.146838E-07 0.558E-03 1.32 1.5 T 3 -190.0237831 0.819988E-07 0.729E-04 1.32 11.7 T 4 -190.0237832 -0.946220E-07 0.179E-04 1.32 47.7 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.546 sec * total energy : -187.3178125 Eh change -0.2500765E-05 Eh gradient norm : 0.0002102 Eh/α predicted -0.1010450E-05 ( -59.59%) displ. norm : 0.1226736 α lambda -0.2159088E-05 maximum displ.: 0.0557417 α in ANC's #2, #7, #4, ... ........................................................................ .............................. CYCLE 534 .............................. ........................................................................ 1 -190.0237869 -0.190024E+03 0.992E-03 1.32 0.0 T 2 -190.0237869 -0.167380E-07 0.591E-03 1.32 1.4 T 3 -190.0237869 0.817305E-07 0.740E-04 1.32 11.6 T 4 -190.0237870 -0.944814E-07 0.198E-04 1.32 43.2 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.545 sec * total energy : -187.3178149 Eh change -0.2419227E-05 Eh gradient norm : 0.0002283 Eh/α predicted -0.1088712E-05 ( -55.00%) displ. norm : 0.1210647 α lambda -0.1499248E-05 maximum displ.: 0.0563787 α in ANC's #2, #7, #4, ... ........................................................................ .............................. CYCLE 535 .............................. ........................................................................ 1 -190.0238003 -0.190024E+03 0.927E-03 1.32 0.0 T 2 -190.0238003 -0.143682E-07 0.552E-03 1.32 1.5 T 3 -190.0238003 0.533423E-07 0.622E-04 1.32 13.7 T 4 -190.0238003 -0.631132E-07 0.189E-04 1.32 45.2 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.545 sec * total energy : -187.3178167 Eh change -0.1801809E-05 Eh gradient norm : 0.0002413 Eh/α predicted -0.7590397E-06 ( -57.87%) displ. norm : 0.0540159 α lambda -0.1142996E-05 maximum displ.: 0.0260172 α in ANC's #2, #7, #4, ... ........................................................................ .............................. CYCLE 536 .............................. ........................................................................ 1 -190.0239377 -0.190024E+03 0.355E-03 1.32 0.0 T 2 -190.0239377 -0.340879E-08 0.212E-03 1.32 4.0 T 3 -190.0239377 0.548130E-08 0.231E-04 1.32 37.0 T 4 -190.0239377 -0.649982E-08 0.928E-05 1.32 92.1 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.546 sec * total energy : -187.3178182 Eh change -0.1427824E-05 Eh gradient norm : 0.0002212 Eh/α predicted -0.5765835E-06 ( -59.62%) displ. norm : 0.0557885 α lambda -0.1554853E-05 maximum displ.: 0.0272978 α in ANC's #2, #7, #3, ... ........................................................................ .............................. CYCLE 537 .............................. ........................................................................ 1 -190.0237902 -0.190024E+03 0.356E-03 1.32 0.0 T 2 -190.0237902 -0.337042E-08 0.212E-03 1.32 4.0 T 3 -190.0237902 0.333969E-08 0.185E-04 1.32 46.3 T 4 -190.0237902 -0.431641E-08 0.880E-05 1.32 97.1 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.545 sec * total energy : -187.3178196 Eh change -0.1416054E-05 Eh gradient norm : 0.0001730 Eh/α predicted -0.7820605E-06 ( -44.77%) displ. norm : 0.1015179 α lambda -0.2845719E-05 maximum displ.: 0.0485663 α in ANC's #2, #7, #3, ... ........................................................................ .............................. CYCLE 538 .............................. ........................................................................ 1 -190.0239207 -0.190024E+03 0.700E-03 1.32 0.0 T 2 -190.0239207 -0.128063E-07 0.419E-03 1.32 2.0 T 3 -190.0239207 0.504943E-08 0.340E-04 1.32 25.1 T 4 -190.0239207 -0.988339E-08 0.161E-04 1.32 53.2 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.546 sec * total energy : -187.3178226 Eh change -0.3015290E-05 Eh gradient norm : 0.0002775 Eh/α predicted -0.1433105E-05 ( -52.47%) displ. norm : 0.1035635 α lambda -0.2008080E-05 maximum displ.: 0.0508775 α in ANC's #2, #7, #3, ... * RMSD in coord.: 0.2730827 α energy gain -0.1836767E-03 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.001988054390600E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010029 0.010047 0.010060 0.010126 0.010172 0.010200 0.010310 0.010364 0.010405 0.010514 0.010565 Highest eigenvalues 2.135394 2.139667 2.174768 2.260379 2.283454 2.348557 ........................................................................ .............................. CYCLE 539 .............................. ........................................................................ 1 -190.0237329 -0.190024E+03 0.738E-03 1.32 0.0 T 2 -190.0237329 -0.145920E-07 0.441E-03 1.32 1.9 T 3 -190.0237329 0.100323E-07 0.408E-04 1.32 21.0 T 4 -190.0237330 -0.159629E-07 0.168E-04 1.32 50.7 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.545 sec * total energy : -187.3178248 Eh change -0.2152164E-05 Eh gradient norm : 0.0002566 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0094565 α lambda -0.2498598E-06 maximum displ.: 0.0026785 α in ANC's #30, #6, #24, ... ........................................................................ .............................. CYCLE 540 .............................. ........................................................................ 1 -190.0238310 -0.190024E+03 0.129E-03 1.32 0.0 T 2 -190.0238310 -0.197656E-08 0.770E-04 1.32 11.1 T 3 -190.0238309 0.695951E-08 0.248E-04 1.32 34.4 T SCC iter. ... 0 min, 0.124 sec gradient ... 0 min, 0.545 sec * total energy : -187.3178256 Eh change -0.8628407E-06 Eh gradient norm : 0.0001455 Eh/α predicted -0.3577963E-06 ( -58.53%) displ. norm : 0.0417158 α lambda -0.2257765E-05 maximum displ.: 0.0121831 α in ANC's #6, #30, #24, ... ........................................................................ .............................. CYCLE 541 .............................. ........................................................................ 1 -190.0239645 -0.190024E+03 0.511E-03 1.32 0.0 T 2 -190.0239645 -0.112839E-07 0.308E-03 1.32 2.8 T 3 -190.0239645 0.336163E-07 0.566E-04 1.32 15.1 T 4 -190.0239645 -0.384188E-07 0.170E-04 1.32 50.3 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.545 sec * total energy : -187.3178278 Eh change -0.2195313E-05 Eh gradient norm : 0.0004433 Eh/α predicted -0.1130218E-05 ( -48.52%) displ. norm : 0.0347199 α lambda -0.1169224E-05 maximum displ.: 0.0114571 α in ANC's #6, #2, #24, ... ........................................................................ .............................. CYCLE 542 .............................. ........................................................................ 1 -190.0238734 -0.190024E+03 0.398E-03 1.32 0.0 T 2 -190.0238734 -0.513214E-08 0.240E-03 1.32 3.6 T 3 -190.0238734 0.967984E-08 0.312E-04 1.32 27.4 T 4 -190.0238734 -0.116007E-07 0.130E-04 1.32 65.6 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.546 sec * total energy : -187.3178288 Eh change -0.9588756E-06 Eh gradient norm : 0.0003730 Eh/α predicted -0.5869952E-06 ( -38.78%) displ. norm : 0.0222902 α lambda -0.6250102E-06 maximum displ.: 0.0085662 α in ANC's #6, #2, #8, ... ........................................................................ .............................. CYCLE 543 .............................. ........................................................................ 1 -190.0238296 -0.190024E+03 0.261E-03 1.32 0.0 T 2 -190.0238296 -0.238214E-08 0.157E-03 1.32 5.4 T 3 -190.0238296 0.216241E-08 0.155E-04 1.32 55.1 T 4 -190.0238296 -0.272195E-08 0.725E-05 1.32 117.9 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.545 sec * total energy : -187.3178293 Eh change -0.5727834E-06 Eh gradient norm : 0.0001941 Eh/α predicted -0.3406220E-06 ( -40.53%) displ. norm : 0.0148471 α lambda -0.4373780E-06 maximum displ.: 0.0066047 α in ANC's #6, #2, #8, ... ........................................................................ .............................. CYCLE 544 .............................. ........................................................................ 1 -190.0238295 -0.190024E+03 0.158E-03 1.32 0.0 T 2 -190.0238295 -0.158710E-08 0.948E-04 1.32 9.0 T 3 -190.0238295 0.849195E-08 0.246E-04 1.32 34.7 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.545 sec * total energy : -187.3178299 Eh change -0.5328874E-06 Eh gradient norm : 0.0001744 Eh/α predicted -0.2303875E-06 ( -56.77%) displ. norm : 0.0292093 α lambda -0.8399384E-06 maximum displ.: 0.0125614 α in ANC's #6, #2, #29, ... ........................................................................ .............................. CYCLE 545 .............................. ........................................................................ 1 -190.0237817 -0.190024E+03 0.297E-03 1.32 0.0 T 2 -190.0237817 -0.613574E-08 0.178E-03 1.32 4.8 T 3 -190.0237816 0.241722E-07 0.427E-04 1.32 20.0 T 4 -190.0237817 -0.259784E-07 0.115E-04 1.32 74.1 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.546 sec * total energy : -187.3178307 Eh change -0.8524520E-06 Eh gradient norm : 0.0003231 Eh/α predicted -0.4244772E-06 ( -50.21%) displ. norm : 0.0315997 α lambda -0.6359769E-06 maximum displ.: 0.0144014 α in ANC's #6, #2, #8, ... ........................................................................ .............................. CYCLE 546 .............................. ........................................................................ 1 -190.0237773 -0.190024E+03 0.278E-03 1.32 0.0 T 2 -190.0237773 -0.226134E-08 0.165E-03 1.32 5.2 T 3 -190.0237773 0.110068E-07 0.288E-04 1.32 29.7 T 4 -190.0237773 -0.123232E-07 0.678E-05 1.32 126.0 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.545 sec * total energy : -187.3178314 Eh change -0.7098400E-06 Eh gradient norm : 0.0002878 Eh/α predicted -0.3229777E-06 ( -54.50%) displ. norm : 0.0541316 α lambda -0.8670295E-06 maximum displ.: 0.0250976 α in ANC's #6, #2, #8, ... ........................................................................ .............................. CYCLE 547 .............................. ........................................................................ 1 -190.0238332 -0.190024E+03 0.453E-03 1.32 0.0 T 2 -190.0238332 -0.513998E-08 0.270E-03 1.32 3.2 T 3 -190.0238332 0.137680E-07 0.375E-04 1.32 22.8 T 4 -190.0238332 -0.164773E-07 0.946E-05 1.32 90.3 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.545 sec * total energy : -187.3178323 Eh change -0.8939052E-06 Eh gradient norm : 0.0002157 Eh/α predicted -0.4379494E-06 ( -51.01%) displ. norm : 0.0543837 α lambda -0.6761385E-06 maximum displ.: 0.0256110 α in ANC's #6, #2, #8, ... ........................................................................ .............................. CYCLE 548 .............................. ........................................................................ 1 -190.0238768 -0.190024E+03 0.436E-03 1.32 0.0 T 2 -190.0238768 -0.593397E-08 0.259E-03 1.32 3.3 T 3 -190.0238768 0.270567E-07 0.496E-04 1.32 17.2 T 4 -190.0238768 -0.307992E-07 0.104E-04 1.32 82.0 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.546 sec * total energy : -187.3178330 Eh change -0.6267688E-06 Eh gradient norm : 0.0002163 Eh/α predicted -0.3432587E-06 ( -45.23%) displ. norm : 0.0504446 α lambda -0.3752612E-06 maximum displ.: 0.0240795 α in ANC's #6, #2, #8, ... ........................................................................ .............................. CYCLE 549 .............................. ........................................................................ 1 -190.0238714 -0.190024E+03 0.405E-03 1.32 0.0 T 2 -190.0238714 -0.529303E-08 0.242E-03 1.32 3.5 T 3 -190.0238714 0.218678E-07 0.437E-04 1.32 19.5 T 4 -190.0238714 -0.245746E-07 0.113E-04 1.32 75.3 T SCC iter. ... 0 min, 0.168 sec gradient ... 0 min, 0.545 sec * total energy : -187.3178335 Eh change -0.5149846E-06 Eh gradient norm : 0.0002214 Eh/α predicted -0.1928016E-06 ( -62.56%) displ. norm : 0.0192238 α lambda -0.3649838E-06 maximum displ.: 0.0095501 α in ANC's #2, #6, #8, ... ........................................................................ .............................. CYCLE 550 .............................. ........................................................................ 1 -190.0238731 -0.190024E+03 0.154E-03 1.32 0.0 T 2 -190.0238731 -0.875843E-09 0.926E-04 1.32 9.2 T 3 -190.0238731 0.884518E-08 0.240E-04 1.32 35.6 T SCC iter. ... 0 min, 0.123 sec gradient ... 0 min, 0.546 sec * total energy : -187.3178339 Eh change -0.4538597E-06 Eh gradient norm : 0.0001530 Eh/α predicted -0.1849894E-06 ( -59.24%) displ. norm : 0.0306026 α lambda -0.7550407E-06 maximum displ.: 0.0140865 α in ANC's #2, #6, #21, ... ........................................................................ .............................. CYCLE 551 .............................. ........................................................................ 1 -190.0238313 -0.190024E+03 0.304E-03 1.32 0.0 T 2 -190.0238314 -0.334188E-08 0.182E-03 1.32 4.7 T 3 -190.0238313 0.111142E-07 0.282E-04 1.32 30.3 T 4 -190.0238314 -0.125587E-07 0.803E-05 1.32 106.4 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.545 sec * total energy : -187.3178347 Eh change -0.7440267E-06 Eh gradient norm : 0.0001785 Eh/α predicted -0.3812106E-06 ( -48.76%) displ. norm : 0.0303518 α lambda -0.3589944E-06 maximum displ.: 0.0149643 α in ANC's #2, #6, #7, ... ........................................................................ .............................. CYCLE 552 .............................. ........................................................................ 1 -190.0237834 -0.190024E+03 0.280E-03 1.32 0.0 T 2 -190.0237834 -0.190863E-08 0.167E-03 1.32 5.1 T 3 -190.0237834 0.392572E-08 0.196E-04 1.32 43.5 T 4 -190.0237834 -0.472738E-08 0.673E-05 1.32 126.9 T SCC iter. ... 0 min, 0.165 sec gradient ... 0 min, 0.546 sec * total energy : -187.3178351 Eh change -0.4423986E-06 Eh gradient norm : 0.0002160 Eh/α predicted -0.1833188E-06 ( -58.56%) displ. norm : 0.0306698 α lambda -0.3559983E-06 maximum displ.: 0.0157538 α in ANC's #2, #6, #7, ... ........................................................................ .............................. CYCLE 553 .............................. ........................................................................ 1 -190.0237946 -0.190024E+03 0.263E-03 1.32 0.0 T 2 -190.0237946 -0.145394E-08 0.158E-03 1.32 5.4 T 3 -190.0237946 0.155091E-07 0.336E-04 1.32 25.5 T 4 -190.0237946 -0.169668E-07 0.625E-05 1.32 136.8 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.545 sec * total energy : -187.3178356 Eh change -0.4827975E-06 Eh gradient norm : 0.0001645 Eh/α predicted -0.1815293E-06 ( -62.40%) displ. norm : 0.0333895 α lambda -0.5743768E-06 maximum displ.: 0.0176996 α in ANC's #2, #6, #7, ... ........................................................................ .............................. CYCLE 554 .............................. ........................................................................ 1 -190.0238285 -0.190024E+03 0.289E-03 1.32 0.0 T 2 -190.0238285 -0.225731E-08 0.174E-03 1.32 4.9 T 3 -190.0238285 0.224140E-07 0.405E-04 1.32 21.1 T 4 -190.0238285 -0.243070E-07 0.790E-05 1.32 108.2 T SCC iter. ... 0 min, 0.162 sec gradient ... 0 min, 0.544 sec * total energy : -187.3178363 Eh change -0.6515064E-06 Eh gradient norm : 0.0001187 Eh/α predicted -0.2888433E-06 ( -55.67%) displ. norm : 0.0390903 α lambda -0.6234436E-06 maximum displ.: 0.0213939 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 555 .............................. ........................................................................ 1 -190.0238444 -0.190024E+03 0.323E-03 1.32 0.0 T 2 -190.0238444 -0.269620E-08 0.194E-03 1.32 4.4 T 3 -190.0238444 0.200517E-07 0.384E-04 1.32 22.3 T 4 -190.0238444 -0.218403E-07 0.870E-05 1.32 98.2 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.545 sec * total energy : -187.3178369 Eh change -0.6623974E-06 Eh gradient norm : 0.0001836 Eh/α predicted -0.3159863E-06 ( -52.30%) displ. norm : 0.0403553 α lambda -0.5254187E-06 maximum displ.: 0.0224943 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 556 .............................. ........................................................................ 1 -190.0238753 -0.190024E+03 0.304E-03 1.32 0.0 T 2 -190.0238753 -0.183624E-08 0.182E-03 1.32 4.7 T 3 -190.0238753 0.318261E-08 0.175E-04 1.32 48.7 T 4 -190.0238753 -0.397213E-08 0.693E-05 1.32 123.3 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.544 sec * total energy : -187.3178375 Eh change -0.5989752E-06 Eh gradient norm : 0.0001957 Eh/α predicted -0.2653294E-06 ( -55.70%) displ. norm : 0.0427295 α lambda -0.6367081E-06 maximum displ.: 0.0240486 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 557 .............................. ........................................................................ 1 -190.0238783 -0.190024E+03 0.287E-03 1.32 0.0 T 2 -190.0238783 -0.203900E-08 0.171E-03 1.32 5.0 T 3 -190.0238783 0.125584E-07 0.288E-04 1.32 29.7 T 4 -190.0238783 -0.140191E-07 0.687E-05 1.32 124.4 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.545 sec * total energy : -187.3178382 Eh change -0.7093451E-06 Eh gradient norm : 0.0001445 Eh/α predicted -0.3226430E-06 ( -54.52%) displ. norm : 0.0749723 α lambda -0.8773114E-06 maximum displ.: 0.0421118 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 558 .............................. ........................................................................ 1 -190.0238316 -0.190024E+03 0.446E-03 1.32 0.0 T 2 -190.0238316 -0.539961E-08 0.266E-03 1.32 3.2 T 3 -190.0238316 0.371360E-07 0.504E-04 1.32 16.9 T 4 -190.0238316 -0.410567E-07 0.113E-04 1.32 75.9 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.545 sec * total energy : -187.3178392 Eh change -0.9751687E-06 Eh gradient norm : 0.0001367 Eh/α predicted -0.4425217E-06 ( -54.62%) displ. norm : 0.0752474 α lambda -0.5844922E-06 maximum displ.: 0.0424733 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 559 .............................. ........................................................................ 1 -190.0238205 -0.190024E+03 0.450E-03 1.32 0.0 T 2 -190.0238205 -0.397102E-08 0.268E-03 1.32 3.2 T 3 -190.0238205 0.165808E-07 0.349E-04 1.32 24.5 T 4 -190.0238205 -0.191432E-07 0.102E-04 1.32 84.0 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.545 sec * total energy : -187.3178399 Eh change -0.7036481E-06 Eh gradient norm : 0.0001683 Eh/α predicted -0.2963950E-06 ( -57.88%) displ. norm : 0.0748978 α lambda -0.4381218E-06 maximum displ.: 0.0423564 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 560 .............................. ........................................................................ 1 -190.0237996 -0.190024E+03 0.452E-03 1.32 0.0 T 2 -190.0237996 -0.350997E-08 0.270E-03 1.32 3.2 T 3 -190.0237996 0.611067E-10 0.155E-04 1.32 55.1 T 4 -190.0237996 -0.122964E-08 0.981E-05 1.32 87.1 T SCC iter. ... 0 min, 0.166 sec gradient ... 0 min, 0.545 sec * total energy : -187.3178405 Eh change -0.6466117E-06 Eh gradient norm : 0.0001562 Eh/α predicted -0.2245879E-06 ( -65.27%) displ. norm : 0.0744261 α lambda -0.4456815E-06 maximum displ.: 0.0422724 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 561 .............................. ........................................................................ 1 -190.0238008 -0.190024E+03 0.461E-03 1.32 0.0 T 2 -190.0238008 -0.346409E-08 0.276E-03 1.32 3.1 T 3 -190.0238008 0.756870E-09 0.173E-04 1.32 49.5 T 4 -190.0238008 -0.195166E-08 0.101E-04 1.32 84.2 T SCC iter. ... 0 min, 0.163 sec gradient ... 0 min, 0.544 sec * total energy : -187.3178412 Eh change -0.6776087E-06 Eh gradient norm : 0.0001070 Eh/α predicted -0.2278861E-06 ( -66.37%) displ. norm : 0.0740191 α lambda -0.4534886E-06 maximum displ.: 0.0424115 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 562 .............................. ........................................................................ 1 -190.0238195 -0.190024E+03 0.469E-03 1.32 0.0 T 2 -190.0238195 -0.327029E-08 0.282E-03 1.32 3.0 T 3 -190.0238195 0.103613E-07 0.290E-04 1.32 29.5 T 4 -190.0238195 -0.121056E-07 0.105E-04 1.32 81.1 T SCC iter. ... 0 min, 0.164 sec gradient ... 0 min, 0.545 sec * total energy : -187.3178419 Eh change -0.6777512E-06 Eh gradient norm : 0.0001011 Eh/α predicted -0.2300681E-06 ( -66.05%) displ. norm : 0.0734548 α lambda -0.4123285E-06 maximum displ.: 0.0425596 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 563 .............................. ........................................................................ 1 -190.0238252 -0.190024E+03 0.469E-03 1.32 0.0 T 2 -190.0238252 -0.290436E-08 0.282E-03 1.32 3.0 T 3 -190.0238252 0.604700E-08 0.243E-04 1.32 35.2 T 4 -190.0238252 -0.742227E-08 0.103E-04 1.32 83.1 T SCC iter. ... 0 min, 0.181 sec gradient ... 0 min, 0.550 sec * total energy : -187.3178426 Eh change -0.6516544E-06 Eh gradient norm : 0.0001248 Eh/α predicted -0.2107187E-06 ( -67.66%) displ. norm : 0.0724434 α lambda -0.4202707E-06 maximum displ.: 0.0426519 α in ANC's #2, #6, #1, ... ........................................................................ .............................. CYCLE 564 .............................. ........................................................................ 1 -190.0238455 -0.190024E+03 0.477E-03 1.32 0.0 T 2 -190.0238455 -0.283646E-08 0.287E-03 1.32 3.0 T 3 -190.0238455 0.251802E-08 0.197E-04 1.32 43.4 T 4 -190.0238455 -0.357139E-08 0.103E-04 1.32 83.2 T SCC iter. ... 0 min, 0.175 sec gradient ... 0 min, 0.628 sec * total energy : -187.3178432 Eh change -0.6687465E-06 Eh gradient norm : 0.0001236 Eh/α predicted -0.2116480E-06 ( -68.35%) displ. norm : 0.0711155 α lambda -0.4325084E-06 maximum displ.: 0.0425210 α in ANC's #2, #6, #4, ... ........................................................................ .............................. CYCLE 565 .............................. ........................................................................ 1 -190.0238673 -0.190024E+03 0.478E-03 1.32 0.0 T 2 -190.0238673 -0.296771E-08 0.288E-03 1.32 3.0 T 3 -190.0238673 0.314631E-08 0.216E-04 1.32 39.6 T 4 -190.0238673 -0.435915E-08 0.103E-04 1.32 83.3 T SCC iter. ... 0 min, 0.178 sec gradient ... 0 min, 0.565 sec * total energy : -187.3178440 Eh change -0.7283587E-06 Eh gradient norm : 0.0000995 Eh/α predicted -0.2187192E-06 ( -69.97%) displ. norm : 0.0707485 α lambda -0.5536131E-06 maximum displ.: 0.0429008 α in ANC's #2, #6, #4, ... ........................................................................ .............................. CYCLE 566 .............................. ........................................................................ 1 -190.0238703 -0.190024E+03 0.489E-03 1.32 0.0 T 2 -190.0238703 -0.337903E-08 0.295E-03 1.32 2.9 T 3 -190.0238703 0.650715E-08 0.275E-04 1.32 31.1 T 4 -190.0238703 -0.811784E-08 0.107E-04 1.32 79.6 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.569 sec * total energy : -187.3178448 Eh change -0.8124241E-06 Eh gradient norm : 0.0000724 Eh/α predicted -0.2793054E-06 ( -65.62%) displ. norm : 0.0715510 α lambda -0.6674582E-06 maximum displ.: 0.0438959 α in ANC's #2, #6, #4, ... ........................................................................ .............................. CYCLE 567 .............................. ........................................................................ 1 -190.0238894 -0.190024E+03 0.510E-03 1.32 0.0 T 2 -190.0238894 -0.392686E-08 0.307E-03 1.32 2.8 T 3 -190.0238894 0.750202E-08 0.298E-04 1.32 28.7 T 4 -190.0238894 -0.935688E-08 0.113E-04 1.32 75.7 T SCC iter. ... 0 min, 0.175 sec gradient ... 0 min, 0.572 sec * total energy : -187.3178456 Eh change -0.8720993E-06 Eh gradient norm : 0.0000784 Eh/α predicted -0.3355708E-06 ( -61.52%) displ. norm : 0.0725677 α lambda -0.6790215E-06 maximum displ.: 0.0446742 α in ANC's #2, #4, #6, ... ........................................................................ .............................. CYCLE 568 .............................. ........................................................................ 1 -190.0238902 -0.190024E+03 0.517E-03 1.32 0.0 T 2 -190.0238902 -0.414872E-08 0.311E-03 1.32 2.7 T 3 -190.0238902 0.968433E-08 0.336E-04 1.32 25.4 T 4 -190.0238902 -0.119229E-07 0.113E-04 1.32 75.9 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.553 sec * total energy : -187.3178465 Eh change -0.8661059E-06 Eh gradient norm : 0.0000975 Eh/α predicted -0.3441928E-06 ( -60.26%) displ. norm : 0.0729694 α lambda -0.6183847E-06 maximum displ.: 0.0447254 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 569 .............................. ........................................................................ 1 -190.0238906 -0.190024E+03 0.521E-03 1.32 0.0 T 2 -190.0238906 -0.442733E-08 0.312E-03 1.32 2.7 T 3 -190.0238906 0.126920E-07 0.371E-04 1.32 23.1 T 4 -190.0238906 -0.152767E-07 0.109E-04 1.32 78.2 T SCC iter. ... 0 min, 0.175 sec gradient ... 0 min, 0.553 sec * total energy : -187.3178473 Eh change -0.7929795E-06 Eh gradient norm : 0.0001013 Eh/α predicted -0.3110939E-06 ( -60.77%) displ. norm : 0.0723085 α lambda -0.4546623E-06 maximum displ.: 0.0441403 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 570 .............................. ........................................................................ 1 -190.0238834 -0.190024E+03 0.500E-03 1.32 0.0 T 2 -190.0238834 -0.400087E-08 0.299E-03 1.32 2.9 T 3 -190.0238834 0.111962E-07 0.341E-04 1.32 25.0 T 4 -190.0238834 -0.135617E-07 0.102E-04 1.32 83.7 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.553 sec * total energy : -187.3178480 Eh change -0.6644374E-06 Eh gradient norm : 0.0000953 Eh/α predicted -0.2325654E-06 ( -65.00%) displ. norm : 0.0722817 α lambda -0.3651794E-06 maximum displ.: 0.0445115 α in ANC's #2, #4, #3, ... ........................................................................ .............................. CYCLE 571 .............................. ........................................................................ 1 -190.0238784 -0.190024E+03 0.482E-03 1.32 0.0 T 2 -190.0238784 -0.379458E-08 0.288E-03 1.32 3.0 T 3 -190.0238784 0.132049E-07 0.353E-04 1.32 24.2 T 4 -190.0238784 -0.155773E-07 0.965E-05 1.32 88.6 T SCC iter. ... 0 min, 0.171 sec gradient ... 0 min, 0.552 sec * total energy : -187.3178485 Eh change -0.5584780E-06 Eh gradient norm : 0.0000790 Eh/α predicted -0.1876952E-06 ( -66.39%) displ. norm : 0.0392541 α lambda -0.2598415E-06 maximum displ.: 0.0240836 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 572 .............................. ........................................................................ 1 -190.0238939 -0.190024E+03 0.258E-03 1.32 0.0 T 2 -190.0238939 -0.113872E-08 0.154E-03 1.32 5.6 T 3 -190.0238939 0.611652E-08 0.218E-04 1.32 39.3 T 4 -190.0238939 -0.695945E-08 0.527E-05 1.32 162.1 T SCC iter. ... 0 min, 0.173 sec gradient ... 0 min, 0.547 sec * total energy : -187.3178489 Eh change -0.3539832E-06 Eh gradient norm : 0.0000587 Eh/α predicted -0.1326231E-06 ( -62.53%) displ. norm : 0.0397125 α lambda -0.1550345E-06 maximum displ.: 0.0241125 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 573 .............................. ........................................................................ 1 -190.0239013 -0.190024E+03 0.262E-03 1.32 0.0 T 2 -190.0239013 -0.121599E-08 0.156E-03 1.32 5.5 T 3 -190.0239013 0.268838E-08 0.164E-04 1.32 52.2 T 4 -190.0239013 -0.330701E-08 0.546E-05 1.32 156.6 T SCC iter. ... 0 min, 0.174 sec gradient ... 0 min, 0.565 sec * total energy : -187.3178491 Eh change -0.2595083E-06 Eh gradient norm : 0.0000999 Eh/α predicted -0.8222196E-07 ( -68.32%) displ. norm : 0.0404639 α lambda -0.2818215E-06 maximum displ.: 0.0253268 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 574 .............................. ........................................................................ 1 -190.0239183 -0.190024E+03 0.249E-03 1.32 0.0 T 2 -190.0239183 -0.120241E-08 0.148E-03 1.32 5.8 T 3 -190.0239183 0.270117E-08 0.163E-04 1.32 52.3 T 4 -190.0239183 -0.329976E-08 0.537E-05 1.32 159.0 T SCC iter. ... 0 min, 0.179 sec gradient ... 0 min, 0.567 sec * total energy : -187.3178495 Eh change -0.3479553E-06 Eh gradient norm : 0.0000665 Eh/α predicted -0.1433900E-06 ( -58.79%) displ. norm : 0.0391427 α lambda -0.2259840E-06 maximum displ.: 0.0249686 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 575 .............................. ........................................................................ 1 -190.0239142 -0.190024E+03 0.226E-03 1.32 0.0 T 2 -190.0239142 -0.103722E-08 0.135E-03 1.32 6.3 T 3 -190.0239142 0.172659E-08 0.136E-04 1.32 62.9 T 4 -190.0239142 -0.217543E-08 0.543E-05 1.32 157.4 T SCC iter. ... 0 min, 0.178 sec gradient ... 0 min, 0.561 sec * total energy : -187.3178499 Eh change -0.3951552E-06 Eh gradient norm : 0.0000723 Eh/α predicted -0.1152285E-06 ( -70.84%) displ. norm : 0.0388753 α lambda -0.2975885E-06 maximum displ.: 0.0248298 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 576 .............................. ........................................................................ 1 -190.0239087 -0.190024E+03 0.235E-03 1.32 0.0 T 2 -190.0239087 -0.104379E-08 0.140E-03 1.32 6.1 T 3 -190.0239087 0.191977E-08 0.138E-04 1.32 61.7 T 4 -190.0239087 -0.239302E-08 0.578E-05 1.32 147.9 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.559 sec * total energy : -187.3178503 Eh change -0.4432494E-06 Eh gradient norm : 0.0000787 Eh/α predicted -0.1516699E-06 ( -65.78%) displ. norm : 0.0402328 α lambda -0.3865644E-06 maximum displ.: 0.0252736 α in ANC's #2, #4, #1, ... ........................................................................ .............................. CYCLE 577 .............................. ........................................................................ 1 -190.0239120 -0.190024E+03 0.265E-03 1.32 0.0 T 2 -190.0239120 -0.117797E-08 0.158E-03 1.32 5.4 T 3 -190.0239120 0.191156E-08 0.146E-04 1.32 58.4 T 4 -190.0239120 -0.247562E-08 0.635E-05 1.32 134.6 T SCC iter. ... 0 min, 0.172 sec gradient ... 0 min, 0.552 sec * total energy : -187.3178508 Eh change -0.5045697E-06 Eh gradient norm : 0.0000739 Eh/α predicted -0.1969561E-06 ( -60.97%) displ. norm : 0.0446712 α lambda -0.5102536E-06 maximum displ.: 0.0270407 α in ANC's #2, #1, #4, ... ........................................................................ .............................. CYCLE 578 .............................. ........................................................................ 1 -190.0239028 -0.190024E+03 0.334E-03 1.32 0.0 T 2 -190.0239028 -0.175274E-08 0.200E-03 1.32 4.3 T 3 -190.0239028 0.309100E-08 0.181E-04 1.32 47.3 T 4 -190.0239028 -0.391287E-08 0.773E-05 1.32 110.6 T SCC iter. ... 0 min, 0.177 sec gradient ... 0 min, 0.574 sec * total energy : -187.3178514 Eh change -0.6078994E-06 Eh gradient norm : 0.0000668 Eh/α predicted -0.2568965E-06 ( -57.74%) displ. norm : 0.0518874 α lambda -0.6367479E-06 maximum displ.: 0.0300127 α in ANC's #2, #1, #4, ... * RMSD in coord.: 0.1420618 α energy gain -0.2882651E-04 Eh generating ANC from model Hessian ... Using Lindh-Hessian (1995) Shifting diagonal of input Hessian by 1.002032026720976E-002 Lowest eigenvalues of input Hessian 0.010000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.010030 0.010048 0.010060 0.010126 0.010174 0.010199 0.010310 0.010368 0.010404 0.010515 0.010572 Highest eigenvalues 2.135424 2.139787 2.175020 2.260506 2.283857 2.348630 ........................................................................ .............................. CYCLE 579 .............................. ........................................................................ 1 -190.0239061 -0.190024E+03 0.426E-03 1.32 0.0 T 2 -190.0239061 -0.279306E-08 0.256E-03 1.32 3.3 T 3 -190.0239061 0.361874E-08 0.220E-04 1.32 38.8 T 4 -190.0239061 -0.487438E-08 0.970E-05 1.32 88.1 T SCC iter. ... 0 min, 0.182 sec gradient ... 0 min, 0.565 sec * total energy : -187.3178522 Eh change -0.7228473E-06 Eh gradient norm : 0.0000747 Eh/α predicted 0.0000000E+00 (-100.00%) displ. norm : 0.0001120 α lambda 0.0000000E+00 maximum displ.: 0.0000285 α in ANC's #388, #29, #270, ... ........................................................................ .............................. CYCLE 580 .............................. ........................................................................ 1 -190.0239114 -0.190024E+03 0.700E-05 1.32 0.0 T 2 -190.0239114 -0.466116E-10 0.468E-05 1.32 182.6 T 3 -190.0239114 -0.266027E-10 0.316E-05 1.32 270.3 T SCC iter. ... 0 min, 0.134 sec gradient ... 0 min, 0.565 sec * total energy : -187.3178522 Eh change -0.6987278E-08 Eh gradient norm : 0.0000573 Eh/α predicted -0.4314940E-08 ( -38.25%) displ. norm : 0.0001120 α lambda 0.0000000E+00 maximum displ.: 0.0000285 α in ANC's #388, #29, #270, ... *** GEOMETRY OPTIMIZATION CONVERGED AFTER 580 ITERATIONS *** ------------------------------------------------------------------------ total energy gain : -0.2615034 Eh -164.0959 kcal/mol total RMSD : 5.6107423 a0 2.9691 Å total power (kW/mol): -1.1837537 (step) -0.9074 (real) ------------------------------------------------------------------------ ANCopt (total) 0 d, 0 h, 12 min, 36.662 sec optimizer setup ... 0 min, 0.002 sec ( 0.000%) model hessian ... 0 min, 4.467 sec ( 0.590%) ANC generation ... 0 min, 0.629 sec ( 0.083%) coordinate transformation ... 0 min, 0.230 sec ( 0.030%) single point calculation ... 12 min, 30.105 sec ( 99.133%) optimization log ... 0 min, 0.439 sec ( 0.058%) hessian update ... 0 min, 0.147 sec ( 0.019%) rational function ... 0 min, 0.511 sec ( 0.067%) ================ final structure: ================ xtb 08242013203D xtb: 6.3.1 (2faf18d) 137143 0 0 0 999 V2000 7.1373 -5.9498 1.0188 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5353 -2.4057 0.2329 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4843 -7.0742 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2229 -7.4014 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2607 -8.2270 1.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3628 -6.3190 1.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1166 -1.2057 0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3436 -2.1520 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3150 -4.1895 0.6142 Mg 0 0 0 0 0 0 0 0 0 0 0 0 5.1302 -8.9128 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3205 -6.4812 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4760 -7.7475 1.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5736 -5.1556 -0.1395 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5087 -9.4065 0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2587 -2.0395 1.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5765 -4.4830 -0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1419 -4.0022 1.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3665 -1.0360 1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4494 -3.1178 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2378 -0.1273 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3096 -5.3750 1.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0278 -3.3660 1.3594 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1269 -0.7254 -0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5734 -1.7962 2.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1246 -3.0230 2.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9679 -6.7896 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5541 -5.4167 -1.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9785 -9.4960 -1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9787 -7.3833 0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5295 1.2818 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7862 -10.5883 0.9708 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6861 -8.7232 -1.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2127 -10.3910 -1.4027 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 -9.8667 -2.0927 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 -8.7677 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1676 2.2424 -0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6411 -8.5242 2.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8010 -8.9208 -1.9799 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8941 -0.0829 -0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2641 -7.6977 -1.9516 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4840 -3.3382 2.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1594 -0.4474 2.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6268 -5.3658 -2.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7863 -9.4138 -3.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4667 -3.6037 1.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8678 -11.1397 -1.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -12.1458 -2.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9452 -13.4327 -2.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8183 -14.3735 -3.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2059 -14.7627 -4.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9630 -13.5518 -4.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4306 -13.8391 -5.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9726 -12.7050 -6.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4123 -12.9085 -6.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4343 -12.0880 -5.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5145 -13.9933 -1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2564 -14.0075 -3.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8926 -12.4309 -6.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2625 -12.2467 -7.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0674 -10.8338 -8.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3467 -10.7327 -9.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7846 -11.0439 -10.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7932 -10.0984 -9.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8239 -11.6273 -5.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8878 -10.9494 -11.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3326 -9.3094 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2437 -5.7458 2.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7037 -0.0194 1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5584 -2.7519 -1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0890 -7.5070 -1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5267 -8.2949 1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8564 -8.2759 3.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4312 -9.5885 2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 -5.1491 -1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0974 1.5393 1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9164 -0.0450 -2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0117 -0.6443 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8112 0.9327 -0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1530 -0.5291 2.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2354 0.0988 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5320 0.1295 2.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8471 -2.5009 3.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4358 -4.2137 3.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4584 -7.4586 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1179 -6.7209 0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6228 -5.6415 -3.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8994 -6.0593 -3.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4007 -4.3659 -3.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3222 -9.4486 -0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8306 -9.1834 0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6462 2.0332 -1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4118 3.2740 -0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9392 -11.1116 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3179 -11.3982 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7683 -9.4053 -3.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4291 -8.7470 -3.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1703 -10.4349 -3.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1241 -4.4356 1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5493 -2.7258 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4516 -3.8413 2.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2315 -11.7359 -3.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2932 -15.2777 -3.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2444 -13.9021 -4.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6148 -15.0727 -1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4956 -13.5607 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8746 -13.7497 -0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 -15.2253 -3.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0897 -15.5030 -5.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4465 -13.1938 -5.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9310 -12.7484 -4.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4802 -14.7721 -5.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3098 -12.6139 -6.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9082 -11.7665 -5.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8701 -14.8216 -3.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2924 -14.2353 -4.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2220 -13.0971 -3.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6724 -13.9676 -6.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4673 -12.6189 -7.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2570 -11.0260 -5.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2865 -12.2608 -4.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0407 -13.4945 -5.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3103 -12.5325 -7.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6719 -12.9413 -8.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6606 -10.5601 -5.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8647 -11.8482 -5.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6423 -11.8753 -4.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0331 -10.5251 -7.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7077 -10.1352 -7.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6743 -11.4166 -10.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1023 -9.7185 -9.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0289 -12.0704 -9.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7906 -10.2866 -9.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5319 -9.0634 -9.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8238 -10.2350 -8.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6645 -9.9376 -11.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8911 -11.2057 -11.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1851 -11.6294 -12.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 9 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 21 1 0 0 0 0 6 12 2 0 0 0 0 7 18 2 0 0 0 0 7 20 1 0 0 0 0 8 23 1 0 0 0 0 8 19 2 0 0 0 0 10 28 1 0 0 0 0 10 14 1 0 0 0 0 11 26 1 0 0 0 0 11 13 1 0 0 0 0 12 37 1 0 0 0 0 13 16 2 0 0 0 0 14 31 2 0 0 0 0 15 22 2 0 0 0 0 15 24 1 0 0 0 0 15 18 1 0 0 0 0 16 27 1 0 0 0 0 16 19 1 0 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 17 21 2 0 0 0 0 20 30 1 0 0 0 0 20 23 2 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 43 1 0 0 0 0 28 33 2 0 0 0 0 28 38 1 0 0 0 0 29 35 1 0 0 0 0 30 36 2 0 0 0 0 32 35 1 0 0 0 0 32 34 1 0 0 0 0 32 40 2 0 0 0 0 34 46 1 0 0 0 0 38 44 1 0 0 0 0 41 45 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 48 56 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 57 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 58 1 0 0 0 0 58 59 1 0 0 0 0 58 64 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 62 65 1 0 0 0 0 10 66 1 0 0 0 0 21 67 1 0 0 0 0 18 68 1 0 0 0 0 19 69 1 0 0 0 0 26 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 27 74 1 0 0 0 0 30 75 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 41 82 1 0 0 0 0 41 83 1 0 0 0 0 29 84 1 0 0 0 0 29 85 1 0 0 0 0 43 86 1 0 0 0 0 43 87 1 0 0 0 0 43 88 1 0 0 0 0 35 89 1 0 0 0 0 35 90 1 0 0 0 0 36 91 1 0 0 0 0 36 92 1 0 0 0 0 46 93 1 0 0 0 0 46 94 1 0 0 0 0 44 95 1 0 0 0 0 44 96 1 0 0 0 0 44 97 1 0 0 0 0 45 98 1 0 0 0 0 45 99 1 0 0 0 0 45100 1 0 0 0 0 47101 1 0 0 0 0 49102 1 0 0 0 0 49103 1 0 0 0 0 56104 1 0 0 0 0 56105 1 0 0 0 0 56106 1 0 0 0 0 50107 1 0 0 0 0 50108 1 0 0 0 0 51109 1 0 0 0 0 51110 1 0 0 0 0 52111 1 0 0 0 0 53112 1 0 0 0 0 53113 1 0 0 0 0 57114 1 0 0 0 0 57115 1 0 0 0 0 57116 1 0 0 0 0 54117 1 0 0 0 0 54118 1 0 0 0 0 55119 1 0 0 0 0 55120 1 0 0 0 0 58121 1 0 0 0 0 59122 1 0 0 0 0 59123 1 0 0 0 0 64124 1 0 0 0 0 64125 1 0 0 0 0 64126 1 0 0 0 0 60127 1 0 0 0 0 60128 1 0 0 0 0 61129 1 0 0 0 0 61130 1 0 0 0 0 62131 1 0 0 0 0 63132 1 0 0 0 0 63133 1 0 0 0 0 63134 1 0 0 0 0 65135 1 0 0 0 0 65136 1 0 0 0 0 65137 1 0 0 0 0 M END Bond Distances (Angstroems) --------------------------- N1-C3=1.3221 N1-C6=1.3771 N1-Mg9=1.9846 N2-C7=1.3634 N2-C8=1.3490 N2-Mg9=1.9837 C3-N1=1.3221 C3-C4=1.3992 C3-C5=1.4305 C4-C3=1.3992 C4-C10=1.5143 C4-C11=1.3663 C5-C3=1.4305 C5-C12=1.3927 C5-C14=1.4270 C6-N1=1.3771 C6-C12=1.4348 C6-C21=1.3908 C7-N2=1.3634 C7-C18=1.3776 C7-C20=1.4545 C8-N2=1.3490 C8-C19=1.3965 C8-C23=1.4464 Mg9-N1=1.9846 Mg9-N2=1.9837 Mg9-N13=2.1293 Mg9-N22=2.0414 C10-C4=1.5143 C10-C14=1.5705 C10-C28=1.5065 C10-H66=1.0936 C11-C4=1.3663 C11-N13=1.3503 C11-C26=1.5145 C12-C5=1.3927 C12-C6=1.4348 C12-C37=1.4826 N13-Mg9=2.1293 N13-C11=1.3503 N13-C16=1.3388 C14-C5=1.4270 C14-C10=1.5705 C14-O31=1.2214 C15-C18=1.3964 C15-N22=1.3497 C15-C24=1.4453 C16-N13=1.3388 C16-C19=1.3738 C16-C27=1.5157 C17-C21=1.3853 C17-N22=1.3662 C17-C25=1.4471 C18-C7=1.3776 C18-C15=1.3964 C18-H68=1.0803 C19-C8=1.3965 C19-C16=1.3738 C19-H69=1.0804 C20-C7=1.4545 C20-C23=1.3710 C20-C30=1.4483 C21-C6=1.3908 C21-C17=1.3853 C21-H67=1.0798 N22-Mg9=2.0414 N22-C15=1.3497 N22-C17=1.3662 C23-C8=1.4464 C23-C20=1.3710 C23-C39=1.4870 C24-C15=1.4453 C24-C25=1.3658 C24-C42=1.4887 C25-C17=1.4471 C25-C24=1.3658 C25-C41=1.4921 C26-C11=1.5145 C26-C27=1.5372 C26-C29=1.5448 C26-H70=1.0942 C27-C16=1.5157 C27-C26=1.5372 C27-C43=1.5298 C27-H74=1.0920 C28-C10=1.5065 C28-O33=1.2131 C28-O38=1.3264 C29-C26=1.5448 C29-C35=1.5283 C29-H84=1.0916 C29-H85=1.0907 C30-C20=1.4483 C30-C36=1.3287 C30-H75=1.0828 O31-C14=1.2214 C32-O34=1.3308 C32-C35=1.5132 C32-O40=1.2117 O33-C28=1.2131 O34-C32=1.3308 O34-C46=1.4281 C35-C29=1.5283 C35-C32=1.5132 C35-H89=1.0905 C35-H90=1.0936 C36-C30=1.3287 C36-H91=1.0757 C36-H92=1.0766 C37-C12=1.4826 C37-H71=1.0893 C37-H72=1.0894 C37-H73=1.0872 O38-C28=1.3264 O38-C44=1.4275 C39-C23=1.4870 C39-H76=1.0903 C39-H77=1.0881 C39-H78=1.0874 O40-C32=1.2117 C41-C25=1.4921 C41-C45=1.5316 C41-H82=1.0911 C41-H83=1.0914 C42-C24=1.4887 C42-H79=1.0861 C42-H80=1.0894 C42-H81=1.0893 C43-C27=1.5298 C43-H86=1.0888 C43-H87=1.0879 C43-H88=1.0866 C44-O38=1.4275 C44-H95=1.0918 C44-H96=1.0858 C44-H97=1.0913 C45-C41=1.5316 C45-H98=1.0874 C45-H99=1.0873 C45-H100=1.0873 C46-O34=1.4281 C46-C47=1.4994 C46-H93=1.0976 C46-H94=1.0982 C47-C46=1.4994 C47-C48=1.3283 C47-H101=1.0789 C48-C47=1.3283 C48-C49=1.5007 C48-C56=1.5001 C49-C48=1.5007 C49-C50=1.5362 C49-H102=1.0921 C49-H103=1.0907 C50-C49=1.5362 C50-C51=1.5272 C50-H107=1.0897 C50-H108=1.0918 C51-C50=1.5272 C51-C52=1.5348 C51-H109=1.0927 C51-H110=1.0922 C52-C51=1.5348 C52-C53=1.5354 C52-C57=1.5268 C52-H111=1.0965 C53-C52=1.5354 C53-C54=1.5367 C53-H112=1.0922 C53-H113=1.0924 C54-C53=1.5367 C54-C55=1.5287 C54-H117=1.0920 C54-H118=1.0906 C55-C54=1.5287 C55-C58=1.5334 C55-H119=1.0917 C55-H120=1.0916 C56-C48=1.5001 C56-H104=1.0857 C56-H105=1.0903 C56-H106=1.0887 C57-C52=1.5268 C57-H114=1.0869 C57-H115=1.0863 C57-H116=1.0892 C58-C55=1.5334 C58-C59=1.5363 C58-C64=1.5294 C58-H121=1.0980 C59-C58=1.5363 C59-C60=1.5274 C59-H122=1.0920 C59-H123=1.0920 C60-C59=1.5274 C60-C61=1.5305 C60-H127=1.0914 C60-H128=1.0896 C61-C60=1.5305 C61-C62=1.5334 C61-H129=1.0935 C61-H130=1.0936 C62-C61=1.5334 C62-C63=1.5269 C62-C65=1.5287 C62-H131=1.0949 C63-C62=1.5269 C63-H132=1.0879 C63-H133=1.0882 C63-H134=1.0865 C64-C58=1.5294 C64-H124=1.0869 C64-H125=1.0877 C64-H126=1.0883 C65-C62=1.5287 C65-H135=1.0882 C65-H136=1.0877 C65-H137=1.0878 H66-C10=1.0936 H67-C21=1.0798 H68-C18=1.0803 H69-C19=1.0804 H70-C26=1.0942 H71-C37=1.0893 H72-C37=1.0894 H73-C37=1.0872 H74-C27=1.0920 H75-C30=1.0828 H76-C39=1.0903 H77-C39=1.0881 H78-C39=1.0874 H79-C42=1.0861 H80-C42=1.0894 H81-C42=1.0893 H82-C41=1.0911 H83-C41=1.0914 H84-C29=1.0916 H85-C29=1.0907 H86-C43=1.0888 H87-C43=1.0879 H88-C43=1.0866 H89-C35=1.0905 H90-C35=1.0936 H91-C36=1.0757 H92-C36=1.0766 H93-C46=1.0976 H94-C46=1.0982 H95-C44=1.0918 H96-C44=1.0858 H97-C44=1.0913 H98-C45=1.0874 H99-C45=1.0873 H100-C45=1.0873 H101-C47=1.0789 H102-C49=1.0921 H103-C49=1.0907 H104-C56=1.0857 H105-C56=1.0903 H106-C56=1.0887 H107-C50=1.0897 H108-C50=1.0918 H109-C51=1.0927 H110-C51=1.0922 H111-C52=1.0965 H112-C53=1.0922 H113-C53=1.0924 H114-C57=1.0869 H115-C57=1.0863 H116-C57=1.0892 H117-C54=1.0920 H118-C54=1.0906 H119-C55=1.0917 H120-C55=1.0916 H121-C58=1.0980 H122-C59=1.0920 H123-C59=1.0920 H124-C64=1.0869 H125-C64=1.0877 H126-C64=1.0883 H127-C60=1.0914 H128-C60=1.0896 H129-C61=1.0935 H130-C61=1.0936 H131-C62=1.0949 H132-C63=1.0879 H133-C63=1.0882 H134-C63=1.0865 H135-C65=1.0882 H136-C65=1.0877 H137-C65=1.0878 C H Rav=1.0893 sigma=0.0044 Rmin=1.0757 Rmax=1.0982 72 C C Rav=1.4747 sigma=0.0655 Rmin=1.3283 Rmax=1.5705 54 N C Rav=1.3521 sigma=0.0160 Rmin=1.3221 Rmax=1.3771 8 O C Rav=1.3084 sigma=0.0889 Rmin=1.2117 Rmax=1.4281 7 Mg N Rav=2.0347 sigma=0.0594 Rmin=1.9837 Rmax=2.1293 4 selected bond angles (degree) -------------------- C6-N1-C3=106.16 Mg9-N1-C3=120.85 Mg9-N1-C6=132.98 C8-N2-C7=107.50 Mg9-N2-C7=125.72 Mg9-N2-C8=126.79 C4-C3-N1=135.24 C5-C3-N1=112.00 C5-C3-C4=112.76 C10-C4-C3=106.81 C11-C4-C3=123.97 C11-C4-C10=129.14 C12-C5-C3=106.14 C14-C5-C3=109.47 C14-C5-C12=144.38 C12-C6-N1=110.86 C21-C6-N1=121.69 C21-C6-C12=127.45 C18-C7-N2=125.39 C20-C7-N2=109.52 C20-C7-C18=125.04 C19-C8-N2=125.39 C23-C8-N2=110.30 C23-C8-C19=124.31 N2-Mg9-N1=178.44 N13-Mg9-N1= 90.49 N13-Mg9-N2= 91.06 N22-Mg9-N1= 86.31 N22-Mg9-N2= 92.13 N22-Mg9-N13=176.81 C14-C10-C4=105.04 C28-C10-C4=113.20 C28-C10-C14=107.34 H66-C10-C4=113.94 H66-C10-C14=108.44 H66-C10-C28=108.54 selected dihedral angles (degree) --------------------------------- C4-C3-N1-C6=180.18 C4-C3-N1-Mg9=359.33 C5-C3-N1-C6=359.77 C5-C3-N1-Mg9=178.92 C10-C4-C3-N1=179.88 C10-C4-C3-C5= 0.30 C11-C4-C3-N1= 2.77 C11-C4-C3-C5=183.19 C12-C5-C3-N1= 0.10 C12-C5-C3-C4=179.79 C14-C5-C3-N1=180.17 C14-C5-C3-C4=359.85 C12-C6-N1-C3= 0.28 C12-C6-N1-Mg9=181.28 C21-C6-N1-C3=180.88 C21-C6-N1-Mg9= 1.88 C18-C7-N2-C8=182.48 C18-C7-N2-Mg9= 2.64 C20-C7-N2-C8= 0.04 C20-C7-N2-Mg9=180.20 C19-C8-N2-C7=178.60 C19-C8-N2-Mg9=358.43 C23-C8-N2-C7=359.80 C23-C8-N2-Mg9=179.64 N2-Mg9-N1-C3=174.05 N2-Mg9-N1-C6=352.93 N13-Mg9-N1-C3=358.77 N13-Mg9-N1-C6=177.65 N22-Mg9-N1-C3=178.74 N22-Mg9-N1-C6=357.62 N1-Mg9-N2-C7= 2.34 N1-Mg9-N2-C8=182.53 N13-Mg9-N2-C7=177.63 N13-Mg9-N2-C8=357.82 N22-Mg9-N2-C7=357.66 N22-Mg9-N2-C8=177.86 C14-C10-C4-C3=359.69 C14-C10-C4-C11=176.60 C28-C10-C4-C3=242.88 C28-C10-C4-C11= 59.79 H66-C10-C4-C3=118.22 H66-C10-C4-C11=295.13 ------------------------------------------------- | Final Singlepoint | ------------------------------------------------- ................................................... : SETUP : :.................................................: : # basis functions 338 : : # atomic orbitals 337 : : # shells 203 : : # electrons 344 : : 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 -190.0239114 -0.190024E+03 0.102E-05 1.32 0.0 T 2 -190.0239114 -0.312639E-12 0.889E-06 1.32 961.2 T 3 -190.0239114 -0.114824E-10 0.343E-06 1.32 2489.1 T *** convergence criteria satisfied after 3 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7653592 -20.8265 ... ... ... ... 166 2.0000 -0.3933887 -10.7047 167 2.0000 -0.3891706 -10.5899 168 2.0000 -0.3827930 -10.4163 169 2.0000 -0.3796006 -10.3295 170 2.0000 -0.3762777 -10.2390 171 2.0000 -0.3597191 -9.7885 172 2.0000 -0.3561737 -9.6920 (HOMO) 173 -0.3075475 -8.3688 (LUMO) 174 -0.2808769 -7.6430 175 -0.2712649 -7.3815 176 -0.2521415 -6.8611 177 -0.2387795 -6.4975 ... ... ... 337 0.8118288 22.0910 ------------------------------------------------------------- HL-Gap 0.0486262 Eh 1.3232 eV Fermi-level -0.3318502 Eh -9.0301 eV SCC (total) 0 d, 0 h, 0 min, 1.199 sec SCC setup ... 0 min, 0.015 sec ( 1.222%) Dispersion ... 0 min, 0.011 sec ( 0.885%) classical contributions ... 0 min, 0.002 sec ( 0.182%) integral evaluation ... 0 min, 0.486 sec ( 40.499%) iterations ... 0 min, 0.128 sec ( 10.672%) molecular gradient ... 0 min, 0.555 sec ( 46.309%) printout ... 0 min, 0.003 sec ( 0.216%) ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: SUMMARY :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total energy -187.317852161188 Eh :: :: total w/o Gsasa/hb -187.301092183108 Eh :: :: gradient norm 0.000057495672 Eh/a0 :: :: HOMO-LUMO gap 1.323185874855 eV :: ::.................................................:: :: SCC energy -190.036215297272 Eh :: :: -> isotropic ES 0.243666383755 Eh :: :: -> anisotropic ES 0.025395936606 Eh :: :: -> anisotropic XC 0.077716308651 Eh :: :: -> dispersion -0.162913637293 Eh :: :: -> Gsolv -0.040394782217 Eh :: :: -> Gborn -0.023634804137 Eh :: :: -> Gsasa -0.014161362973 Eh :: :: -> Ghb -0.004456058234 Eh :: :: -> Gshift 0.001857443127 Eh :: :: repulsion energy 2.716062729212 Eh :: :: add. restraining 0.000000000000 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: ------------------------------------------------- | Numerical Hessian | ------------------------------------------------- step length : 0.00500 SCC accuracy : 0.30000 Hessian scale factor : 1.00000 frozen atoms in % : 0.00000 0 RMS gradient : 0.00006 estimated CPU time 138.81 min estimated wall time 17.98 min writing file . projected vibrational frequencies (cm-1) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 3.05 5.06 9.46 9.67 13.79 17.08 eigval : 19.32 21.14 23.02 32.84 34.13 37.33 eigval : 38.25 39.14 44.14 44.95 48.15 51.69 eigval : 55.15 59.58 63.75 66.52 70.65 74.91 eigval : 77.88 83.85 87.72 93.92 96.32 99.68 eigval : 101.51 108.48 108.93 118.68 122.40 128.98 eigval : 129.71 133.03 139.22 145.08 149.50 157.15 eigval : 157.80 168.77 173.23 177.90 182.15 185.23 eigval : 191.16 191.99 198.05 202.93 204.81 205.88 eigval : 208.61 215.11 220.79 222.20 223.58 226.46 eigval : 233.96 238.65 241.09 242.34 252.33 255.97 eigval : 259.69 262.31 264.90 268.44 270.69 272.43 eigval : 278.34 284.84 286.04 293.16 295.23 299.12 eigval : 307.33 324.08 330.04 351.64 358.38 361.08 eigval : 365.67 369.12 373.67 380.55 386.57 400.58 eigval : 404.40 421.10 430.16 431.04 439.59 444.37 eigval : 453.96 457.16 463.22 470.79 478.99 484.97 eigval : 492.28 497.39 516.98 522.03 537.06 553.02 eigval : 558.56 562.20 573.16 574.93 595.44 606.57 eigval : 614.28 615.21 635.25 635.99 646.31 656.80 eigval : 665.48 667.79 677.82 682.83 687.33 695.75 eigval : 707.02 721.77 725.78 734.19 748.04 761.23 eigval : 772.80 775.53 776.08 782.84 783.68 788.96 eigval : 797.12 813.23 821.05 821.86 823.90 828.73 eigval : 834.25 852.47 854.68 864.77 868.12 879.34 eigval : 886.41 889.40 899.78 906.74 915.26 921.02 eigval : 929.44 942.87 946.79 949.48 957.44 957.81 eigval : 961.69 969.88 971.10 979.12 980.40 982.90 eigval : 996.56 996.88 1003.20 1005.57 1005.80 1010.53 eigval : 1012.47 1012.84 1019.35 1024.38 1025.10 1027.92 eigval : 1029.36 1031.68 1035.53 1044.21 1051.90 1052.80 eigval : 1054.77 1069.41 1070.33 1074.74 1076.73 1081.63 eigval : 1085.36 1096.52 1098.43 1102.76 1111.05 1111.92 eigval : 1114.21 1118.09 1120.14 1123.11 1125.14 1131.27 eigval : 1132.52 1139.82 1143.36 1144.28 1144.64 1154.00 eigval : 1160.66 1164.91 1164.94 1167.96 1172.25 1174.10 eigval : 1179.39 1179.67 1187.27 1189.42 1190.49 1194.08 eigval : 1194.84 1200.72 1202.07 1208.31 1212.38 1214.16 eigval : 1222.55 1234.88 1235.69 1235.96 1251.07 1254.40 eigval : 1256.59 1263.34 1274.10 1277.21 1279.66 1283.07 eigval : 1285.08 1285.24 1293.49 1294.35 1297.32 1303.81 eigval : 1309.61 1313.05 1313.10 1316.17 1323.13 1328.57 eigval : 1330.15 1335.65 1338.43 1339.01 1339.59 1342.33 eigval : 1346.91 1350.35 1353.05 1356.13 1362.77 1368.55 eigval : 1369.98 1372.21 1376.28 1378.67 1379.41 1380.92 eigval : 1390.17 1395.71 1396.36 1398.39 1402.08 1402.22 eigval : 1405.36 1406.88 1410.34 1412.75 1415.39 1419.76 eigval : 1422.27 1431.83 1439.80 1453.64 1453.81 1454.39 eigval : 1461.60 1468.04 1469.21 1471.85 1472.03 1474.60 eigval : 1474.92 1476.03 1477.71 1483.72 1484.86 1485.11 eigval : 1486.42 1488.57 1490.21 1490.30 1491.82 1492.76 eigval : 1494.40 1495.78 1498.21 1499.28 1500.25 1501.20 eigval : 1503.05 1504.24 1505.33 1507.34 1510.39 1510.81 eigval : 1511.95 1517.22 1521.68 1526.45 1545.39 1558.31 eigval : 1583.90 1592.71 1617.64 1626.42 1664.63 1668.60 eigval : 1702.34 1711.55 1723.56 2873.04 2893.81 2908.74 eigval : 2912.97 2932.68 2933.30 2947.68 2948.06 2955.60 eigval : 2955.93 2958.27 2961.20 2961.41 2963.19 2963.97 eigval : 2965.26 2970.87 2972.38 2973.88 2975.39 2976.58 eigval : 2979.55 2979.95 2981.89 2983.08 2987.80 2989.48 eigval : 2990.59 2991.21 2991.30 2993.37 2993.88 2995.40 eigval : 3000.88 3001.13 3003.52 3003.93 3007.59 3011.87 eigval : 3012.79 3013.82 3017.03 3017.36 3019.04 3019.85 eigval : 3021.65 3023.09 3025.88 3027.97 3028.11 3032.92 eigval : 3033.97 3034.40 3034.72 3034.94 3038.86 3040.30 eigval : 3042.27 3043.23 3045.01 3045.04 3048.95 3050.36 eigval : 3053.73 3053.99 3055.87 3086.22 3088.46 3091.83 eigval : 3094.69 3109.79 3138.10 ------------------------------------------------- | Property Printout | ------------------------------------------------- * Orbital Energies and Occupations # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 -0.7653591 -20.8265 ... ... ... ... 160 2.0000 -0.4079089 -11.0998 161 2.0000 -0.4046446 -11.0109 162 2.0000 -0.4040984 -10.9961 163 2.0000 -0.4030871 -10.9686 164 2.0000 -0.4015221 -10.9260 165 2.0000 -0.3962211 -10.7817 166 2.0000 -0.3933887 -10.7047 167 2.0000 -0.3891706 -10.5899 168 2.0000 -0.3827930 -10.4163 169 2.0000 -0.3796006 -10.3295 170 2.0000 -0.3762777 -10.2390 171 2.0000 -0.3597191 -9.7885 172 2.0000 -0.3561737 -9.6920 (HOMO) 173 -0.3075475 -8.3688 (LUMO) 174 -0.2808769 -7.6430 175 -0.2712649 -7.3815 176 -0.2521414 -6.8611 177 -0.2387795 -6.4975 178 -0.2280664 -6.2060 179 -0.2270935 -6.1795 180 -0.2066244 -5.6225 181 -0.1993386 -5.4243 182 -0.1947570 -5.2996 183 -0.1644711 -4.4755 ... ... ... 337 0.8118288 22.0910 ------------------------------------------------------------- HL-Gap 0.0486262 Eh 1.3232 eV Fermi-level -0.3318502 Eh -9.0301 eV # Z covCN q C6AA α(0) 1 7 N 2.620 -0.200 25.348 7.477 2 7 N 2.621 -0.201 25.371 7.481 3 6 C 3.382 0.063 23.279 7.510 4 6 C 2.989 -0.045 29.114 8.851 5 6 C 3.117 -0.071 29.588 8.910 6 6 C 3.209 0.054 26.189 8.331 7 6 C 3.193 0.064 26.086 8.328 8 6 C 3.196 0.072 25.886 8.294 9 12 Mg 3.482 0.400 106.848 24.100 10 6 C 3.902 -0.067 21.714 6.624 11 6 C 3.069 0.068 26.421 8.428 12 6 C 3.045 0.013 27.692 8.631 13 7 N 2.581 -0.180 24.913 7.413 14 6 C 2.857 0.234 23.112 7.880 15 6 C 3.191 0.064 26.084 8.330 16 6 C 3.082 0.081 26.103 8.376 17 6 C 3.164 0.061 26.303 8.382 18 6 C 2.902 -0.059 29.470 8.901 19 6 C 2.902 -0.079 29.967 8.976 20 6 C 3.059 -0.018 28.403 8.740 21 6 C 2.900 -0.048 29.187 8.858 22 7 N 2.617 -0.188 25.095 7.440 23 6 C 3.050 -0.010 28.229 8.714 24 6 C 3.055 -0.016 28.347 8.732 25 6 C 3.060 -0.019 28.414 8.741 26 6 C 3.880 -0.022 20.917 6.503 27 6 C 3.888 -0.027 21.001 6.515 28 6 C 2.725 0.369 20.749 7.457 29 6 C 3.802 -0.061 21.664 6.627 30 6 C 2.888 -0.030 28.742 8.790 31 8 O 0.856 -0.465 23.019 6.433 32 6 C 2.700 0.358 20.919 7.486 33 8 O 0.856 -0.467 23.060 6.438 34 8 O 1.704 -0.267 18.433 5.797 35 6 C 3.802 -0.099 22.388 6.737 36 6 C 2.839 -0.094 30.357 9.029 37 6 C 3.753 -0.119 22.840 6.815 38 8 O 1.704 -0.263 18.366 5.786 39 6 C 3.754 -0.116 22.787 6.807 40 8 O 0.857 -0.449 22.688 6.386 41 6 C 3.802 -0.059 21.632 6.622 42 6 C 3.754 -0.116 22.776 6.805 43 6 C 3.755 -0.107 22.593 6.778 44 6 C 3.652 0.027 20.418 6.489 45 6 C 3.754 -0.107 22.596 6.778 46 6 C 3.688 0.074 19.529 6.325 47 6 C 2.897 -0.071 29.781 8.948 48 6 C 2.943 0.015 27.688 8.630 49 6 C 3.810 -0.069 21.810 6.648 50 6 C 3.803 -0.057 21.603 6.617 51 6 C 3.807 -0.066 21.752 6.639 52 6 C 3.849 -0.014 20.786 6.485 53 6 C 3.804 -0.065 21.738 6.638 54 6 C 3.800 -0.058 21.625 6.621 55 6 C 3.804 -0.063 21.700 6.632 56 6 C 3.759 -0.119 22.838 6.813 57 6 C 3.755 -0.102 22.501 6.764 58 6 C 3.849 -0.014 20.789 6.485 59 6 C 3.803 -0.062 21.688 6.630 60 6 C 3.800 -0.058 21.627 6.621 61 6 C 3.805 -0.063 21.700 6.632 62 6 C 3.849 -0.009 20.708 6.473 63 6 C 3.755 -0.108 22.619 6.781 64 6 C 3.755 -0.108 22.614 6.781 65 6 C 3.757 -0.110 22.651 6.786 66 1 H 0.924 0.068 2.108 2.270 67 1 H 0.926 0.071 2.074 2.252 68 1 H 0.926 0.068 2.105 2.269 69 1 H 0.926 0.059 2.209 2.324 70 1 H 0.924 0.031 2.578 2.511 71 1 H 0.925 0.073 2.058 2.243 72 1 H 0.925 0.073 2.055 2.242 73 1 H 0.925 0.055 2.264 2.353 74 1 H 0.924 0.056 2.251 2.346 75 1 H 0.925 0.043 2.409 2.427 76 1 H 0.924 0.059 2.208 2.324 77 1 H 0.925 0.053 2.288 2.366 78 1 H 0.925 0.059 2.213 2.326 79 1 H 0.925 0.054 2.272 2.357 80 1 H 0.925 0.057 2.240 2.341 81 1 H 0.925 0.055 2.264 2.353 82 1 H 0.924 0.047 2.363 2.404 83 1 H 0.924 0.043 2.407 2.426 84 1 H 0.924 0.050 2.320 2.382 85 1 H 0.924 0.062 2.171 2.304 86 1 H 0.925 0.037 2.484 2.464 87 1 H 0.925 0.050 2.326 2.385 88 1 H 0.925 0.053 2.280 2.361 89 1 H 0.924 0.066 2.132 2.284 90 1 H 0.924 0.077 2.009 2.216 91 1 H 0.926 0.051 2.310 2.377 92 1 H 0.926 0.043 2.411 2.428 93 1 H 0.924 0.065 2.140 2.288 94 1 H 0.923 0.055 2.260 2.351 95 1 H 0.924 0.070 2.089 2.260 96 1 H 0.925 0.097 1.812 2.105 97 1 H 0.924 0.071 2.075 2.253 98 1 H 0.925 0.038 2.470 2.458 99 1 H 0.925 0.042 2.428 2.437 100 1 H 0.925 0.042 2.419 2.432 101 1 H 0.926 0.052 2.294 2.368 102 1 H 0.924 0.051 2.305 2.374 103 1 H 0.924 0.042 2.426 2.436 104 1 H 0.925 0.058 2.222 2.331 105 1 H 0.924 0.050 2.322 2.383 106 1 H 0.925 0.048 2.347 2.396 107 1 H 0.925 0.040 2.445 2.445 108 1 H 0.924 0.037 2.495 2.470 109 1 H 0.924 0.029 2.601 2.522 110 1 H 0.924 0.032 2.560 2.502 111 1 H 0.924 0.028 2.618 2.530 112 1 H 0.924 0.030 2.586 2.515 113 1 H 0.924 0.029 2.605 2.524 114 1 H 0.925 0.033 2.550 2.497 115 1 H 0.925 0.038 2.479 2.462 116 1 H 0.925 0.024 2.675 2.558 117 1 H 0.924 0.032 2.561 2.502 118 1 H 0.924 0.034 2.528 2.486 119 1 H 0.924 0.029 2.595 2.519 120 1 H 0.924 0.028 2.616 2.529 121 1 H 0.923 0.022 2.706 2.573 122 1 H 0.924 0.031 2.579 2.511 123 1 H 0.924 0.030 2.586 2.515 124 1 H 0.925 0.036 2.497 2.471 125 1 H 0.925 0.035 2.514 2.479 126 1 H 0.925 0.028 2.616 2.529 127 1 H 0.924 0.032 2.557 2.501 128 1 H 0.925 0.035 2.520 2.482 129 1 H 0.924 0.027 2.631 2.536 130 1 H 0.924 0.030 2.593 2.518 131 1 H 0.924 0.026 2.645 2.543 132 1 H 0.925 0.032 2.554 2.499 133 1 H 0.925 0.034 2.523 2.484 134 1 H 0.925 0.036 2.502 2.474 135 1 H 0.925 0.035 2.521 2.483 136 1 H 0.925 0.034 2.531 2.488 137 1 H 0.925 0.032 2.564 2.504 Mol. C6AA /au·bohr⁶ : 187048.490988 Mol. C8AA /au·bohr⁸ : 4490336.712480 Mol. α(0) /au : 670.335087 Wiberg/Mayer (AO) data. largest (>0.10) Wiberg bond orders for each atom total WBO WBO to atom ... 1 N 3.411 C 3 1.372 C 6 1.186 Mg 9 0.476 2 N 3.443 C 8 1.294 C 7 1.226 Mg 9 0.529 3 C 3.953 N 1 1.372 C 4 1.228 C 5 1.141 4 C 3.928 C 11 1.464 C 3 1.228 C 10 0.980 5 C 3.947 C 12 1.392 C 14 1.157 C 3 1.141 6 C 3.934 C 21 1.331 C 12 1.232 N 1 1.186 7 C 3.921 C 18 1.411 N 2 1.226 C 20 1.109 8 C 3.919 C 19 1.303 N 2 1.294 C 23 1.143 9 Mg 2.208 N 2 0.529 N 22 0.528 N 1 0.476 N 13 0.425 10 C 3.988 C 4 0.980 C 28 0.960 H 66 0.942 C 14 0.897 11 C 3.941 C 4 1.464 N 13 1.287 C 26 0.983 12 C 3.914 C 5 1.392 C 6 1.232 C 37 1.047 13 N 3.407 C 16 1.325 C 11 1.287 Mg 9 0.425 14 C 3.912 O 31 1.703 C 5 1.157 C 10 0.897 15 C 3.921 C 18 1.300 N 22 1.295 C 24 1.144 16 C 3.912 C 19 1.432 N 13 1.325 C 27 0.983 17 C 3.936 C 21 1.379 N 22 1.232 C 25 1.140 18 C 3.941 C 7 1.411 C 15 1.300 H 68 0.955 19 C 3.943 C 16 1.432 C 8 1.303 H 69 0.957 20 C 3.961 C 23 1.542 C 7 1.109 C 30 1.100 21 C 3.933 C 17 1.379 C 6 1.331 H 67 0.955 22 N 3.446 C 15 1.295 C 17 1.232 Mg 9 0.528 23 C 3.952 C 20 1.542 C 8 1.143 C 39 1.039 24 C 3.952 C 25 1.581 C 15 1.144 C 42 1.035 25 C 3.958 C 24 1.581 C 17 1.140 C 41 1.022 26 C 3.992 C 27 0.986 C 11 0.983 C 29 0.977 H 70 0.955 27 C 3.991 C 43 0.992 C 26 0.986 C 16 0.983 H 74 0.954 28 C 3.910 O 33 1.686 O 38 1.163 C 10 0.960 29 C 3.985 C 35 1.008 C 26 0.977 H 84 0.975 H 85 0.970 30 C 3.989 C 36 1.894 C 20 1.100 H 75 0.956 31 O 1.980 C 14 1.703 32 C 3.909 O 40 1.705 O 34 1.156 C 35 0.981 33 O 1.985 C 28 1.686 O 38 0.167 34 O 2.324 C 32 1.156 C 46 0.929 O 40 0.161 35 C 3.994 C 29 1.008 C 32 0.981 H 89 0.946 H 90 0.944 36 C 3.970 C 30 1.894 H 92 0.978 H 91 0.974 37 C 3.990 C 12 1.047 H 73 0.984 H 71 0.960 H 72 0.959 38 O 2.318 C 28 1.163 C 44 0.938 O 33 0.167 39 C 3.992 C 23 1.039 H 78 0.975 H 77 0.973 H 76 0.961 40 O 1.994 C 32 1.705 O 34 0.161 41 C 3.994 C 25 1.022 C 45 0.997 H 82 0.969 H 83 0.967 42 C 3.992 C 24 1.035 H 79 0.979 H 81 0.969 H 80 0.967 43 C 3.989 C 27 0.992 H 86 0.986 H 88 0.983 H 87 0.983 44 C 3.905 H 96 0.978 H 95 0.977 H 97 0.974 O 38 0.938 45 C 3.991 C 41 0.997 H 99 0.988 H 98 0.987 H 100 0.986 46 C 3.910 C 47 1.012 H 94 0.953 H 93 0.943 O 34 0.929 47 C 3.974 C 48 1.873 C 46 1.012 H 101 0.961 48 C 3.986 C 47 1.873 C 56 1.026 C 49 1.016 49 C 3.996 C 48 1.016 C 50 0.986 H 103 0.975 H 102 0.965 50 C 3.996 C 51 1.009 C 49 0.986 H 108 0.977 H 107 0.972 51 C 3.996 C 50 1.009 C 52 0.994 H 109 0.976 H 110 0.973 52 C 3.996 C 57 1.011 C 53 0.997 C 51 0.994 H 111 0.968 53 C 3.996 C 54 1.002 C 52 0.997 H 112 0.978 H 113 0.976 54 C 3.997 C 55 1.009 C 53 1.002 H 118 0.978 H 117 0.975 55 C 3.996 C 54 1.009 C 58 0.996 H 119 0.974 H 120 0.972 56 C 3.995 C 48 1.026 H 104 0.984 H 106 0.971 H 105 0.967 57 C 3.997 C 52 1.011 H 116 0.986 H 115 0.983 H 114 0.982 58 C 3.995 C 64 1.008 C 55 0.996 C 59 0.994 H 121 0.969 59 C 3.997 C 60 1.009 C 58 0.994 H 123 0.975 H 122 0.974 60 C 3.998 C 59 1.009 C 61 1.006 H 128 0.973 H 127 0.973 61 C 3.997 C 60 1.006 C 62 0.997 H 129 0.976 H 130 0.976 62 C 3.996 C 63 1.010 C 65 1.008 C 61 0.997 H 131 0.967 63 C 3.997 C 62 1.010 H 133 0.987 H 132 0.986 H 134 0.984 64 C 3.997 C 58 1.008 H 126 0.987 H 125 0.986 H 124 0.985 65 C 3.997 C 62 1.008 H 135 0.987 H 137 0.987 H 136 0.987 66 H 0.993 C 10 0.942 67 H 0.993 C 21 0.955 68 H 0.994 C 18 0.955 69 H 0.995 C 19 0.957 70 H 0.997 C 26 0.955 71 H 0.989 C 37 0.960 72 H 0.989 C 37 0.959 73 H 0.996 C 37 0.984 74 H 0.994 C 27 0.954 75 H 0.997 C 30 0.956 76 H 0.992 C 39 0.961 77 H 0.995 C 39 0.973 78 H 0.996 C 39 0.975 79 H 0.997 C 42 0.979 80 H 0.993 C 42 0.967 81 H 0.994 C 42 0.969 82 H 0.997 C 41 0.969 83 H 0.997 C 41 0.967 84 H 0.997 C 29 0.975 85 H 0.995 C 29 0.970 86 H 0.998 C 43 0.986 87 H 0.996 C 43 0.983 88 H 0.996 C 43 0.983 89 H 0.996 C 35 0.946 90 H 0.993 C 35 0.944 91 H 0.997 C 36 0.974 92 H 0.997 C 36 0.978 93 H 0.996 C 46 0.943 94 H 0.997 C 46 0.953 95 H 0.995 C 44 0.977 96 H 0.990 C 44 0.978 97 H 0.995 C 44 0.974 98 H 0.998 C 45 0.987 99 H 0.998 C 45 0.988 100 H 0.997 C 45 0.986 101 H 0.997 C 47 0.961 102 H 0.997 C 49 0.965 103 H 0.998 C 49 0.975 104 H 0.997 C 56 0.984 105 H 0.998 C 56 0.967 106 H 0.998 C 56 0.971 107 H 0.998 C 50 0.972 108 H 0.998 C 50 0.977 109 H 0.999 C 51 0.976 110 H 0.999 C 51 0.973 111 H 0.999 C 52 0.968 112 H 0.999 C 53 0.978 113 H 0.999 C 53 0.976 114 H 0.999 C 57 0.982 115 H 0.998 C 57 0.983 116 H 0.999 C 57 0.986 117 H 0.999 C 54 0.975 118 H 0.999 C 54 0.978 119 H 0.999 C 55 0.974 120 H 0.999 C 55 0.972 121 H 0.999 C 58 0.969 122 H 0.999 C 59 0.974 123 H 0.999 C 59 0.975 124 H 0.999 C 64 0.985 125 H 0.998 C 64 0.986 126 H 0.999 C 64 0.987 127 H 0.999 C 60 0.973 128 H 0.999 C 60 0.973 129 H 0.999 C 61 0.976 130 H 0.999 C 61 0.976 131 H 0.999 C 62 0.967 132 H 0.999 C 63 0.986 133 H 0.999 C 63 0.987 134 H 0.999 C 63 0.984 135 H 0.999 C 65 0.987 136 H 0.999 C 65 0.987 137 H 0.999 C 65 0.987 Topologies differ in total number of bonds Writing corrected topology to xtbtopo.mol molecular dipole: x y z tot (Debye) q only: 1.879 3.467 0.464 full: 1.647 3.003 0.569 8.824 molecular quadrupole (traceless): xx xy yy xz yz zz q only: 71.691 43.741 -85.986 3.886 6.771 14.294 q+dip: 63.018 38.047 -69.843 6.137 -0.257 6.825 full: 61.612 37.809 -76.108 -1.196 -0.154 14.496 ------------------------------------------------- | Geometry Summary | ------------------------------------------------- molecular mass/u : 893.4910976 center of mass at/Å : 5.8477730 -7.4941368 -1.7291887 moments of inertia/u·Å² : 0.1421137E+05 0.2767624E+05 0.3350719E+05 rotational constants/cm⁻¹ : 0.1186207E-02 0.6091013E-03 0.5031050E-03 * 133 selected distances # Z # Z value/Å 1 7 N 3 6 C 1.3220605 3 6 C 4 6 C 1.3991652 3 6 C 5 6 C 1.4304930 1 7 N 6 6 C 1.3771228 2 7 N 7 6 C 1.3633698 2 7 N 8 6 C 1.3489627 1 7 N 9 12 Mg 1.9845816 2 7 N 9 12 Mg 1.9836932 4 6 C 11 6 C 1.3662626 5 6 C 12 6 C 1.3926772 6 6 C 12 6 C 1.4348393 11 6 C 13 7 N 1.3502819 5 6 C 14 6 C 1.4270351 13 7 N 16 6 C 1.3387941 7 6 C 18 6 C 1.3775622 15 6 C 18 6 C 1.3963544 8 6 C 19 6 C 1.3965154 16 6 C 19 6 C 1.3737883 7 6 C 20 6 C 1.4544535 6 6 C 21 6 C 1.3907823 17 6 C 21 6 C 1.3853138 9 12 Mg 22 7 N 2.0413690 (max) 15 6 C 22 7 N 1.3497475 17 6 C 22 7 N 1.3662195 8 6 C 23 6 C 1.4463557 20 6 C 23 6 C 1.3710331 15 6 C 24 6 C 1.4453312 17 6 C 25 6 C 1.4470618 24 6 C 25 6 C 1.3657859 26 6 C 27 6 C 1.5371942 14 6 C 31 8 O 1.2213839 28 6 C 33 8 O 1.2130621 32 6 C 34 8 O 1.3307566 29 6 C 35 6 C 1.5283031 30 6 C 36 6 C 1.3286663 12 6 C 37 6 C 1.4826145 28 6 C 38 8 O 1.3263905 23 6 C 39 6 C 1.4870363 32 6 C 40 8 O 1.2117028 25 6 C 41 6 C 1.4921194 24 6 C 42 6 C 1.4886981 27 6 C 43 6 C 1.5297743 38 8 O 44 6 C 1.4274949 41 6 C 45 6 C 1.5315508 34 8 O 46 6 C 1.4281370 47 6 C 48 6 C 1.3283206 49 6 C 50 6 C 1.5361871 50 6 C 51 6 C 1.5272215 51 6 C 52 6 C 1.5347984 52 6 C 53 6 C 1.5354287 53 6 C 54 6 C 1.5367363 54 6 C 55 6 C 1.5286871 52 6 C 57 6 C 1.5268223 55 6 C 58 6 C 1.5333874 58 6 C 59 6 C 1.5362860 59 6 C 60 6 C 1.5274184 60 6 C 61 6 C 1.5304601 61 6 C 62 6 C 1.5333958 62 6 C 63 6 C 1.5269186 58 6 C 64 6 C 1.5293557 62 6 C 65 6 C 1.5286624 10 6 C 66 1 H 1.0935921 21 6 C 67 1 H 1.0798084 18 6 C 68 1 H 1.0803385 19 6 C 69 1 H 1.0803555 26 6 C 70 1 H 1.0941946 37 6 C 71 1 H 1.0893385 37 6 C 72 1 H 1.0893964 37 6 C 73 1 H 1.0871936 27 6 C 74 1 H 1.0919604 30 6 C 75 1 H 1.0827950 39 6 C 76 1 H 1.0903357 39 6 C 77 1 H 1.0880959 39 6 C 78 1 H 1.0873570 42 6 C 79 1 H 1.0861166 42 6 C 80 1 H 1.0893868 42 6 C 81 1 H 1.0893172 41 6 C 82 1 H 1.0911362 41 6 C 83 1 H 1.0913548 29 6 C 84 1 H 1.0916477 29 6 C 85 1 H 1.0906711 43 6 C 86 1 H 1.0888095 43 6 C 87 1 H 1.0878794 43 6 C 88 1 H 1.0865760 35 6 C 89 1 H 1.0904501 35 6 C 90 1 H 1.0936327 36 6 C 91 1 H 1.0756661 (min) 36 6 C 92 1 H 1.0766161 46 6 C 93 1 H 1.0975546 46 6 C 94 1 H 1.0982254 44 6 C 95 1 H 1.0918173 44 6 C 96 1 H 1.0857972 44 6 C 97 1 H 1.0912681 45 6 C 98 1 H 1.0874366 45 6 C 99 1 H 1.0873219 45 6 C 100 1 H 1.0873184 47 6 C 101 1 H 1.0788824 49 6 C 102 1 H 1.0921164 49 6 C 103 1 H 1.0906826 56 6 C 104 1 H 1.0857269 56 6 C 105 1 H 1.0902887 56 6 C 106 1 H 1.0887461 50 6 C 107 1 H 1.0896736 50 6 C 108 1 H 1.0917931 51 6 C 109 1 H 1.0927481 51 6 C 110 1 H 1.0921864 52 6 C 111 1 H 1.0965173 53 6 C 112 1 H 1.0922389 53 6 C 113 1 H 1.0924186 57 6 C 114 1 H 1.0868858 57 6 C 115 1 H 1.0862581 57 6 C 116 1 H 1.0892310 54 6 C 117 1 H 1.0920188 54 6 C 118 1 H 1.0906022 55 6 C 119 1 H 1.0917048 55 6 C 120 1 H 1.0915738 58 6 C 121 1 H 1.0979841 59 6 C 122 1 H 1.0919900 59 6 C 123 1 H 1.0919776 64 6 C 124 1 H 1.0869445 64 6 C 125 1 H 1.0876622 64 6 C 126 1 H 1.0882791 60 6 C 127 1 H 1.0914460 60 6 C 128 1 H 1.0895968 61 6 C 129 1 H 1.0934588 61 6 C 130 1 H 1.0935873 62 6 C 131 1 H 1.0948662 63 6 C 132 1 H 1.0879296 63 6 C 133 1 H 1.0881956 63 6 C 134 1 H 1.0865214 65 6 C 135 1 H 1.0882158 65 6 C 136 1 H 1.0877308 65 6 C 137 1 H 1.0878277 * 5 distinct bonds (by element types) Z Z # av. dist./Å max./Å min./Å 1 H 6 C 72 1.0892676 1.0982254 1.0756661 6 C 6 C 43 1.4652757 1.5371942 1.3283206 6 C 7 N 8 1.3520698 1.3771228 1.3220605 6 C 8 O 7 1.3084183 1.4281370 1.2117028 7 N 12 Mg 3 2.0032146 2.0413690 1.9836932 ------------------------------------------------- | Frequency Printout | ------------------------------------------------- projected vibrational frequencies (cm-1) eigval : -0.00 -0.00 -0.00 0.00 0.00 0.00 eigval : 3.05 5.06 9.46 9.67 13.79 17.08 eigval : 19.32 21.14 23.02 32.84 34.13 37.33 eigval : 38.25 39.14 44.14 44.95 48.15 51.69 eigval : 55.15 59.58 63.75 66.52 70.65 74.91 eigval : 77.88 83.85 87.72 93.92 96.32 99.68 eigval : 101.51 108.48 108.93 118.68 122.40 128.98 eigval : 129.71 133.03 139.22 145.08 149.50 157.15 eigval : 157.80 168.77 173.23 177.90 182.15 185.23 eigval : 191.16 191.99 198.05 202.93 204.81 205.88 eigval : 208.61 215.11 220.79 222.20 223.58 226.46 eigval : 233.96 238.65 241.09 242.34 252.33 255.97 eigval : 259.69 262.31 264.90 268.44 270.69 272.43 eigval : 278.34 284.84 286.04 293.16 295.23 299.12 eigval : 307.33 324.08 330.04 351.64 358.38 361.08 eigval : 365.67 369.12 373.67 380.55 386.57 400.58 eigval : 404.40 421.10 430.16 431.04 439.59 444.37 eigval : 453.96 457.16 463.22 470.79 478.99 484.97 eigval : 492.28 497.39 516.98 522.03 537.06 553.02 eigval : 558.56 562.20 573.16 574.93 595.44 606.57 eigval : 614.28 615.21 635.25 635.99 646.31 656.80 eigval : 665.48 667.79 677.82 682.83 687.33 695.75 eigval : 707.02 721.77 725.78 734.19 748.04 761.23 eigval : 772.80 775.53 776.08 782.84 783.68 788.96 eigval : 797.12 813.23 821.05 821.86 823.90 828.73 eigval : 834.25 852.47 854.68 864.77 868.12 879.34 eigval : 886.41 889.40 899.78 906.74 915.26 921.02 eigval : 929.44 942.87 946.79 949.48 957.44 957.81 eigval : 961.69 969.88 971.10 979.12 980.40 982.90 eigval : 996.56 996.88 1003.20 1005.57 1005.80 1010.53 eigval : 1012.47 1012.84 1019.35 1024.38 1025.10 1027.92 eigval : 1029.36 1031.68 1035.53 1044.21 1051.90 1052.80 eigval : 1054.77 1069.41 1070.33 1074.74 1076.73 1081.63 eigval : 1085.36 1096.52 1098.43 1102.76 1111.05 1111.92 eigval : 1114.21 1118.09 1120.14 1123.11 1125.14 1131.27 eigval : 1132.52 1139.82 1143.36 1144.28 1144.64 1154.00 eigval : 1160.66 1164.91 1164.94 1167.96 1172.25 1174.10 eigval : 1179.39 1179.67 1187.27 1189.42 1190.49 1194.08 eigval : 1194.84 1200.72 1202.07 1208.31 1212.38 1214.16 eigval : 1222.55 1234.88 1235.69 1235.96 1251.07 1254.40 eigval : 1256.59 1263.34 1274.10 1277.21 1279.66 1283.07 eigval : 1285.08 1285.24 1293.49 1294.35 1297.32 1303.81 eigval : 1309.61 1313.05 1313.10 1316.17 1323.13 1328.57 eigval : 1330.15 1335.65 1338.43 1339.01 1339.59 1342.33 eigval : 1346.91 1350.35 1353.05 1356.13 1362.77 1368.55 eigval : 1369.98 1372.21 1376.28 1378.67 1379.41 1380.92 eigval : 1390.17 1395.71 1396.36 1398.39 1402.08 1402.22 eigval : 1405.36 1406.88 1410.34 1412.75 1415.39 1419.76 eigval : 1422.27 1431.83 1439.80 1453.64 1453.81 1454.39 eigval : 1461.60 1468.04 1469.21 1471.85 1472.03 1474.60 eigval : 1474.92 1476.03 1477.71 1483.72 1484.86 1485.11 eigval : 1486.42 1488.57 1490.21 1490.30 1491.82 1492.76 eigval : 1494.40 1495.78 1498.21 1499.28 1500.25 1501.20 eigval : 1503.05 1504.24 1505.33 1507.34 1510.39 1510.81 eigval : 1511.95 1517.22 1521.68 1526.45 1545.39 1558.31 eigval : 1583.90 1592.71 1617.64 1626.42 1664.63 1668.60 eigval : 1702.34 1711.55 1723.56 2873.04 2893.81 2908.74 eigval : 2912.97 2932.68 2933.30 2947.68 2948.06 2955.60 eigval : 2955.93 2958.27 2961.20 2961.41 2963.19 2963.97 eigval : 2965.26 2970.87 2972.38 2973.88 2975.39 2976.58 eigval : 2979.55 2979.95 2981.89 2983.08 2987.80 2989.48 eigval : 2990.59 2991.21 2991.30 2993.37 2993.88 2995.40 eigval : 3000.88 3001.13 3003.52 3003.93 3007.59 3011.87 eigval : 3012.79 3013.82 3017.03 3017.36 3019.04 3019.85 eigval : 3021.65 3023.09 3025.88 3027.97 3028.11 3032.92 eigval : 3033.97 3034.40 3034.72 3034.94 3038.86 3040.30 eigval : 3042.27 3043.23 3045.01 3045.04 3048.95 3050.36 eigval : 3053.73 3053.99 3055.87 3086.22 3088.46 3091.83 eigval : 3094.69 3109.79 3138.10 reduced masses (amu) 1: 10.98 2: 11.64 3: 12.02 4: 11.61 5: 11.66 6: 11.08 7: 10.79 8: 10.49 9: 10.58 10: 10.91 11: 9.90 12: 10.00 13: 11.00 14: 10.86 15: 9.89 16: 10.46 17: 11.66 18: 9.77 19: 10.63 20: 10.66 21: 9.09 22: 10.23 23: 10.62 24: 10.81 25: 9.46 26: 11.10 27: 11.16 28: 10.74 29: 9.68 30: 11.79 31: 4.57 32: 10.08 33: 10.14 34: 5.41 35: 12.03 36: 8.58 37: 8.01 38: 7.35 39: 3.96 40: 9.00 41: 10.85 42: 11.42 43: 14.73 44: 8.52 45: 7.42 46: 11.19 47: 9.62 48: 7.48 49: 9.35 50: 10.37 51: 10.38 52: 10.04 53: 8.95 54: 8.77 55: 9.77 56: 5.77 57: 5.88 58: 6.93 59: 8.19 60: 8.18 61: 9.06 62: 9.48 63: 9.35 64: 2.56 65: 10.82 66: 4.41 67: 7.91 68: 8.37 69: 9.57 70: 4.73 71: 12.70 72: 11.00 73: 12.57 74: 5.47 75: 11.80 76: 11.34 77: 5.56 78: 10.31 79: 10.97 80: 9.13 81: 11.50 82: 9.63 83: 7.93 84: 8.09 85: 9.79 86: 12.28 87: 12.23 88: 14.57 89: 14.20 90: 8.30 91: 10.97 92: 10.50 93: 7.69 94: 8.25 95: 13.65 96: 10.99 97: 8.14 98: 9.98 99: 9.20 100: 7.43 101: 7.38 102: 9.89 103: 8.95 104: 10.50 105: 10.80 106: 10.36 107: 10.64 108: 8.37 109: 11.08 110: 10.86 111: 8.88 112: 10.60 113: 9.46 114: 11.80 115: 11.92 116: 9.37 117: 7.97 118: 10.86 119: 10.55 120: 9.75 121: 10.86 122: 11.01 123: 11.56 124: 11.43 125: 11.18 126: 11.34 127: 11.39 128: 10.80 129: 11.52 130: 11.79 131: 11.03 132: 10.96 133: 10.41 134: 11.29 135: 10.82 136: 10.84 137: 11.29 138: 11.12 139: 3.85 140: 10.48 141: 3.20 142: 10.40 143: 4.37 144: 4.68 145: 11.16 146: 8.96 147: 3.93 148: 3.94 149: 3.59 150: 3.87 151: 6.79 152: 7.99 153: 8.34 154: 7.78 155: 7.05 156: 11.23 157: 6.13 158: 3.81 159: 6.35 160: 9.43 161: 9.05 162: 5.50 163: 10.00 164: 8.42 165: 2.77 166: 9.37 167: 8.80 168: 5.76 169: 5.46 170: 4.98 171: 6.01 172: 5.65 173: 8.05 174: 4.45 175: 6.43 176: 5.17 177: 4.56 178: 6.23 179: 5.97 180: 3.01 181: 5.30 182: 4.52 183: 5.52 184: 4.43 185: 6.31 186: 4.50 187: 8.18 188: 6.31 189: 7.14 190: 11.10 191: 9.21 192: 7.67 193: 8.82 194: 8.30 195: 6.55 196: 8.30 197: 8.02 198: 6.37 199: 5.79 200: 6.29 201: 6.73 202: 8.07 203: 7.37 204: 6.28 205: 5.22 206: 8.41 207: 6.19 208: 6.37 209: 7.48 210: 7.52 211: 6.67 212: 5.91 213: 8.09 214: 7.81 215: 7.37 216: 6.03 217: 7.86 218: 8.96 219: 7.69 220: 5.65 221: 6.29 222: 5.33 223: 8.60 224: 7.07 225: 5.86 226: 10.68 227: 5.39 228: 6.60 229: 8.93 230: 5.59 231: 7.81 232: 9.93 233: 4.29 234: 4.74 235: 6.93 236: 6.99 237: 4.17 238: 8.32 239: 9.07 240: 7.56 241: 4.15 242: 3.48 243: 3.10 244: 7.04 245: 2.73 246: 5.22 247: 2.91 248: 2.71 249: 3.27 250: 4.99 251: 7.75 252: 4.10 253: 5.97 254: 4.17 255: 3.84 256: 4.29 257: 4.89 258: 8.57 259: 6.86 260: 4.36 261: 9.91 262: 4.53 263: 9.65 264: 4.47 265: 4.53 266: 4.51 267: 4.17 268: 9.34 269: 4.66 270: 9.63 271: 5.06 272: 5.04 273: 4.77 274: 4.25 275: 8.77 276: 3.40 277: 3.69 278: 11.31 279: 3.81 280: 4.75 281: 3.22 282: 3.10 283: 3.25 284: 3.36 285: 4.52 286: 3.18 287: 3.31 288: 3.12 289: 1.90 290: 1.54 291: 1.84 292: 10.42 293: 3.93 294: 3.11 295: 1.59 296: 7.23 297: 3.68 298: 1.89 299: 1.86 300: 2.38 301: 1.80 302: 2.73 303: 1.87 304: 1.87 305: 9.79 306: 1.80 307: 1.83 308: 1.84 309: 2.01 310: 1.87 311: 2.33 312: 1.55 313: 1.81 314: 1.60 315: 1.85 316: 1.69 317: 1.77 318: 1.60 319: 1.71 320: 1.66 321: 1.65 322: 1.64 323: 11.27 324: 1.78 325: 1.70 326: 1.62 327: 1.64 328: 11.67 329: 11.93 330: 11.68 331: 12.29 332: 11.72 333: 11.81 334: 11.84 335: 11.20 336: 13.17 337: 13.40 338: 13.33 339: 11.72 340: 1.91 341: 1.74 342: 1.52 343: 1.74 344: 1.74 345: 1.77 346: 1.97 347: 1.76 348: 1.92 349: 1.79 350: 1.91 351: 1.77 352: 1.58 353: 1.86 354: 1.88 355: 1.81 356: 1.82 357: 1.86 358: 1.96 359: 1.91 360: 1.65 361: 1.90 362: 1.77 363: 1.58 364: 1.59 365: 1.51 366: 1.49 367: 1.45 368: 1.60 369: 1.82 370: 1.60 371: 1.86 372: 1.55 373: 1.94 374: 1.94 375: 1.66 376: 1.60 377: 1.70 378: 1.78 379: 1.54 380: 1.51 381: 1.60 382: 1.77 383: 1.91 384: 1.91 385: 1.93 386: 1.92 387: 1.68 388: 1.81 389: 1.73 390: 1.90 391: 1.94 392: 1.28 393: 1.83 394: 1.89 395: 1.63 396: 1.41 397: 1.31 398: 1.80 399: 1.49 400: 1.55 401: 1.70 402: 1.45 403: 1.65 404: 1.79 405: 1.67 406: 1.80 407: 1.80 408: 1.81 409: 1.83 410: 1.57 411: 2.05 IR intensities (amu) 1: 0.29 2: 0.09 3: 0.26 4: 0.35 5: 0.32 6: 0.33 7: 0.13 8: 0.17 9: 0.41 10: 0.14 11: 0.17 12: 0.12 13: 0.27 14: 0.25 15: 0.13 16: 0.21 17: 0.20 18: 0.19 19: 0.19 20: 0.11 21: 0.13 22: 0.21 23: 0.23 24: 0.22 25: 0.27 26: 0.17 27: 0.17 28: 0.21 29: 0.21 30: 0.23 31: 0.18 32: 0.23 33: 0.11 34: 0.22 35: 0.31 36: 0.09 37: 0.15 38: 0.10 39: 0.13 40: 0.23 41: 0.35 42: 0.50 43: 0.77 44: 0.17 45: 0.18 46: 0.25 47: 0.32 48: 0.09 49: 0.24 50: 0.24 51: 0.19 52: 0.32 53: 0.11 54: 0.25 55: 0.42 56: 0.13 57: 0.05 58: 0.24 59: 0.22 60: 0.23 61: 0.17 62: 0.37 63: 0.42 64: 0.04 65: 0.34 66: 0.09 67: 0.14 68: 0.26 69: 0.34 70: 0.29 71: 0.72 72: 0.43 73: 0.54 74: 0.10 75: 0.20 76: 0.26 77: 0.02 78: 0.38 79: 0.21 80: 0.28 81: 0.22 82: 0.18 83: 0.04 84: 0.07 85: 0.22 86: 0.11 87: 0.14 88: 0.41 89: 0.42 90: 0.03 91: 0.09 92: 0.11 93: 0.05 94: 0.08 95: 0.42 96: 0.32 97: 0.02 98: 0.09 99: 0.07 100: 0.05 101: 0.07 102: 0.24 103: 0.04 104: 0.40 105: 0.23 106: 0.49 107: 0.12 108: 0.05 109: 0.29 110: 0.36 111: 0.09 112: 0.04 113: 0.50 114: 0.24 115: 0.22 116: 0.31 117: 0.07 118: 0.35 119: 0.38 120: 0.39 121: 0.24 122: 0.36 123: 0.62 124: 0.18 125: 0.13 126: 0.17 127: 0.48 128: 0.37 129: 0.16 130: 0.60 131: 0.38 132: 0.61 133: 0.20 134: 0.65 135: 0.34 136: 0.67 137: 0.40 138: 0.58 139: 0.08 140: 0.69 141: 0.03 142: 0.80 143: 0.25 144: 0.34 145: 0.60 146: 0.46 147: 0.15 148: 0.34 149: 0.29 150: 0.46 151: 0.04 152: 0.24 153: 0.41 154: 0.22 155: 0.26 156: 0.33 157: 0.09 158: 0.27 159: 0.09 160: 0.49 161: 1.48 162: 0.10 163: 0.99 164: 0.73 165: 0.03 166: 0.49 167: 1.09 168: 0.08 169: 0.11 170: 0.04 171: 0.32 172: 0.17 173: 1.23 174: 0.10 175: 0.98 176: 0.29 177: 0.52 178: 0.11 179: 0.71 180: 0.44 181: 0.34 182: 0.11 183: 0.18 184: 0.15 185: 0.05 186: 0.11 187: 0.65 188: 0.34 189: 0.12 190: 0.28 191: 0.61 192: 0.41 193: 0.96 194: 1.78 195: 0.15 196: 0.50 197: 0.68 198: 0.33 199: 0.20 200: 0.52 201: 0.39 202: 0.48 203: 0.47 204: 1.09 205: 0.66 206: 0.46 207: 0.29 208: 0.88 209: 0.43 210: 0.87 211: 0.48 212: 0.76 213: 1.28 214: 0.84 215: 0.48 216: 0.48 217: 0.73 218: 0.74 219: 0.25 220: 0.96 221: 0.87 222: 0.51 223: 0.87 224: 0.41 225: 0.16 226: 1.73 227: 0.67 228: 0.77 229: 2.50 230: 0.21 231: 0.66 232: 2.66 233: 0.38 234: 0.13 235: 0.49 236: 0.85 237: 0.33 238: 1.52 239: 0.91 240: 1.37 241: 0.07 242: 0.16 243: 0.06 244: 0.39 245: 0.07 246: 0.40 247: 0.17 248: 0.05 249: 0.10 250: 0.47 251: 0.58 252: 0.10 253: 0.74 254: 0.46 255: 0.49 256: 0.13 257: 0.23 258: 0.55 259: 0.96 260: 0.16 261: 2.34 262: 0.31 263: 1.60 264: 0.73 265: 0.19 266: 0.16 267: 0.55 268: 0.54 269: 0.07 270: 0.68 271: 0.08 272: 0.10 273: 0.06 274: 0.25 275: 0.44 276: 0.34 277: 0.79 278: 1.04 279: 0.18 280: 0.73 281: 0.14 282: 0.21 283: 0.25 284: 0.05 285: 0.25 286: 0.04 287: 0.08 288: 0.04 289: 0.20 290: 0.06 291: 0.19 292: 0.81 293: 1.20 294: 0.90 295: 0.10 296: 1.48 297: 1.11 298: 0.05 299: 0.28 300: 0.48 301: 0.17 302: 0.17 303: 0.07 304: 0.14 305: 1.05 306: 0.12 307: 0.06 308: 0.04 309: 0.20 310: 0.10 311: 0.44 312: 0.07 313: 0.04 314: 0.18 315: 0.11 316: 0.03 317: 0.05 318: 0.04 319: 0.17 320: 0.06 321: 0.04 322: 0.04 323: 1.35 324: 0.12 325: 0.05 326: 0.01 327: 0.01 328: 3.15 329: 1.39 330: 2.12 331: 2.39 332: 0.67 333: 0.80 334: 2.24 335: 0.43 336: 5.81 337: 2.12 338: 6.12 339: 0.22 340: 0.27 341: 0.37 342: 0.14 343: 0.35 344: 0.25 345: 0.44 346: 0.40 347: 0.43 348: 0.14 349: 0.06 350: 0.35 351: 0.44 352: 0.29 353: 0.06 354: 0.15 355: 0.25 356: 0.23 357: 0.40 358: 0.25 359: 0.20 360: 0.39 361: 0.23 362: 0.32 363: 0.36 364: 0.33 365: 0.27 366: 0.40 367: 0.20 368: 0.26 369: 0.21 370: 0.45 371: 0.20 372: 0.33 373: 0.19 374: 0.11 375: 0.38 376: 0.32 377: 0.15 378: 0.33 379: 0.29 380: 0.19 381: 0.20 382: 0.20 383: 0.34 384: 0.08 385: 0.29 386: 0.42 387: 0.35 388: 0.32 389: 0.36 390: 0.35 391: 0.33 392: 0.26 393: 0.33 394: 0.27 395: 0.29 396: 0.26 397: 0.26 398: 0.37 399: 0.18 400: 0.45 401: 0.38 402: 0.26 403: 0.28 404: 0.06 405: 0.21 406: 0.06 407: 0.09 408: 0.06 409: 0.23 410: 0.25 411: 0.28 Raman intensities (amu) 1: 0.00 2: 0.00 3: 0.00 4: 0.00 5: 0.00 6: 0.00 7: 0.00 8: 0.00 9: 0.00 10: 0.00 11: 0.00 12: 0.00 13: 0.00 14: 0.00 15: 0.00 16: 0.00 17: 0.00 18: 0.00 19: 0.00 20: 0.00 21: 0.00 22: 0.00 23: 0.00 24: 0.00 25: 0.00 26: 0.00 27: 0.00 28: 0.00 29: 0.00 30: 0.00 31: 0.00 32: 0.00 33: 0.00 34: 0.00 35: 0.00 36: 0.00 37: 0.00 38: 0.00 39: 0.00 40: 0.00 41: 0.00 42: 0.00 43: 0.00 44: 0.00 45: 0.00 46: 0.00 47: 0.00 48: 0.00 49: 0.00 50: 0.00 51: 0.00 52: 0.00 53: 0.00 54: 0.00 55: 0.00 56: 0.00 57: 0.00 58: 0.00 59: 0.00 60: 0.00 61: 0.00 62: 0.00 63: 0.00 64: 0.00 65: 0.00 66: 0.00 67: 0.00 68: 0.00 69: 0.00 70: 0.00 71: 0.00 72: 0.00 73: 0.00 74: 0.00 75: 0.00 76: 0.00 77: 0.00 78: 0.00 79: 0.00 80: 0.00 81: 0.00 82: 0.00 83: 0.00 84: 0.00 85: 0.00 86: 0.00 87: 0.00 88: 0.00 89: 0.00 90: 0.00 91: 0.00 92: 0.00 93: 0.00 94: 0.00 95: 0.00 96: 0.00 97: 0.00 98: 0.00 99: 0.00 100: 0.00 101: 0.00 102: 0.00 103: 0.00 104: 0.00 105: 0.00 106: 0.00 107: 0.00 108: 0.00 109: 0.00 110: 0.00 111: 0.00 112: 0.00 113: 0.00 114: 0.00 115: 0.00 116: 0.00 117: 0.00 118: 0.00 119: 0.00 120: 0.00 121: 0.00 122: 0.00 123: 0.00 124: 0.00 125: 0.00 126: 0.00 127: 0.00 128: 0.00 129: 0.00 130: 0.00 131: 0.00 132: 0.00 133: 0.00 134: 0.00 135: 0.00 136: 0.00 137: 0.00 138: 0.00 139: 0.00 140: 0.00 141: 0.00 142: 0.00 143: 0.00 144: 0.00 145: 0.00 146: 0.00 147: 0.00 148: 0.00 149: 0.00 150: 0.00 151: 0.00 152: 0.00 153: 0.00 154: 0.00 155: 0.00 156: 0.00 157: 0.00 158: 0.00 159: 0.00 160: 0.00 161: 0.00 162: 0.00 163: 0.00 164: 0.00 165: 0.00 166: 0.00 167: 0.00 168: 0.00 169: 0.00 170: 0.00 171: 0.00 172: 0.00 173: 0.00 174: 0.00 175: 0.00 176: 0.00 177: 0.00 178: 0.00 179: 0.00 180: 0.00 181: 0.00 182: 0.00 183: 0.00 184: 0.00 185: 0.00 186: 0.00 187: 0.00 188: 0.00 189: 0.00 190: 0.00 191: 0.00 192: 0.00 193: 0.00 194: 0.00 195: 0.00 196: 0.00 197: 0.00 198: 0.00 199: 0.00 200: 0.00 201: 0.00 202: 0.00 203: 0.00 204: 0.00 205: 0.00 206: 0.00 207: 0.00 208: 0.00 209: 0.00 210: 0.00 211: 0.00 212: 0.00 213: 0.00 214: 0.00 215: 0.00 216: 0.00 217: 0.00 218: 0.00 219: 0.00 220: 0.00 221: 0.00 222: 0.00 223: 0.00 224: 0.00 225: 0.00 226: 0.00 227: 0.00 228: 0.00 229: 0.00 230: 0.00 231: 0.00 232: 0.00 233: 0.00 234: 0.00 235: 0.00 236: 0.00 237: 0.00 238: 0.00 239: 0.00 240: 0.00 241: 0.00 242: 0.00 243: 0.00 244: 0.00 245: 0.00 246: 0.00 247: 0.00 248: 0.00 249: 0.00 250: 0.00 251: 0.00 252: 0.00 253: 0.00 254: 0.00 255: 0.00 256: 0.00 257: 0.00 258: 0.00 259: 0.00 260: 0.00 261: 0.00 262: 0.00 263: 0.00 264: 0.00 265: 0.00 266: 0.00 267: 0.00 268: 0.00 269: 0.00 270: 0.00 271: 0.00 272: 0.00 273: 0.00 274: 0.00 275: 0.00 276: 0.00 277: 0.00 278: 0.00 279: 0.00 280: 0.00 281: 0.00 282: 0.00 283: 0.00 284: 0.00 285: 0.00 286: 0.00 287: 0.00 288: 0.00 289: 0.00 290: 0.00 291: 0.00 292: 0.00 293: 0.00 294: 0.00 295: 0.00 296: 0.00 297: 0.00 298: 0.00 299: 0.00 300: 0.00 301: 0.00 302: 0.00 303: 0.00 304: 0.00 305: 0.00 306: 0.00 307: 0.00 308: 0.00 309: 0.00 310: 0.00 311: 0.00 312: 0.00 313: 0.00 314: 0.00 315: 0.00 316: 0.00 317: 0.00 318: 0.00 319: 0.00 320: 0.00 321: 0.00 322: 0.00 323: 0.00 324: 0.00 325: 0.00 326: 0.00 327: 0.00 328: 0.00 329: 0.00 330: 0.00 331: 0.00 332: 0.00 333: 0.00 334: 0.00 335: 0.00 336: 0.00 337: 0.00 338: 0.00 339: 0.00 340: 0.00 341: 0.00 342: 0.00 343: 0.00 344: 0.00 345: 0.00 346: 0.00 347: 0.00 348: 0.00 349: 0.00 350: 0.00 351: 0.00 352: 0.00 353: 0.00 354: 0.00 355: 0.00 356: 0.00 357: 0.00 358: 0.00 359: 0.00 360: 0.00 361: 0.00 362: 0.00 363: 0.00 364: 0.00 365: 0.00 366: 0.00 367: 0.00 368: 0.00 369: 0.00 370: 0.00 371: 0.00 372: 0.00 373: 0.00 374: 0.00 375: 0.00 376: 0.00 377: 0.00 378: 0.00 379: 0.00 380: 0.00 381: 0.00 382: 0.00 383: 0.00 384: 0.00 385: 0.00 386: 0.00 387: 0.00 388: 0.00 389: 0.00 390: 0.00 391: 0.00 392: 0.00 393: 0.00 394: 0.00 395: 0.00 396: 0.00 397: 0.00 398: 0.00 399: 0.00 400: 0.00 401: 0.00 402: 0.00 403: 0.00 404: 0.00 405: 0.00 406: 0.00 407: 0.00 408: 0.00 409: 0.00 410: 0.00 411: 0.00 output can be read by thermo (or use thermo option). writing molden fake output. recommended (thermochemical) frequency scaling factor: 1.0 ------------------------------------------------- | Thermodynamic Functions | ------------------------------------------------- Refinement of some symmetry elements was terminated before convergence was reached. Some symmetry elements may remain unidentified. Molecule has no symmetry elements It seems to be the C1 point group c1 symmetry found (for desy threshold: 0.10E+00) used in thermo ................................................... : SETUP : :.................................................: : # frequencies 405 : : # imaginary freq. 0 : : linear? false : : only rotor calc. false : : symmetry c1 : : rotational number 1 : : scaling factor 1.0000000 : : rotor cutoff 50.0000000 cm⁻¹ : : imag. cutoff -20.0000000 cm⁻¹ : :.................................................: mode ω/cm⁻¹ T·S(HO)/kcal·mol⁻¹ T·S(FR)/kcal·mol⁻¹ T·S(vib) ------------------------------------------------------------------------ 1 3.05 -3.09214 ( 0.00%) -1.88512 (100.00%) -1.88514 2 5.06 -2.79221 ( 0.01%) -1.73517 ( 99.99%) -1.73528 3 9.46 -2.42132 ( 0.13%) -1.54973 ( 99.87%) -1.55085 4 9.67 -2.40827 ( 0.14%) -1.54320 ( 99.86%) -1.54441 5 13.79 -2.19812 ( 0.58%) -1.43811 ( 99.42%) -1.44248 6 17.08 -2.07146 ( 1.34%) -1.37475 ( 98.66%) -1.38411 7 19.32 -1.99861 ( 2.18%) -1.33831 ( 97.82%) -1.35269 8 21.14 -1.94518 ( 3.10%) -1.31157 ( 96.90%) -1.33119 9 23.02 -1.89471 ( 4.30%) -1.28631 ( 95.70%) -1.31247 10 32.84 -1.68457 ( 15.69%) -1.18109 ( 84.31%) -1.26007 11 34.13 -1.66172 ( 17.84%) -1.16964 ( 82.16%) -1.25744 12 37.33 -1.60888 ( 23.70%) -1.14315 ( 76.30%) -1.25351 13 38.25 -1.59447 ( 25.51%) -1.13593 ( 74.49%) -1.25288 14 39.14 -1.58082 ( 27.30%) -1.12908 ( 72.70%) -1.25241 15 44.14 -1.50989 ( 37.78%) -1.09350 ( 62.22%) -1.25081 16 44.95 -1.49906 ( 39.52%) -1.08806 ( 60.48%) -1.25048 17 48.15 -1.45853 ( 46.24%) -1.06771 ( 53.76%) -1.24842 18 51.69 -1.41672 ( 53.32%) -1.04671 ( 46.68%) -1.24399 19 55.15 -1.37853 ( 59.68%) -1.02751 ( 40.32%) -1.23700 20 59.58 -1.33308 ( 66.84%) -1.00463 ( 33.16%) -1.22416 21 63.75 -1.29326 ( 72.55%) -0.98458 ( 27.45%) -1.20852 22 66.52 -1.26826 ( 75.80%) -0.97198 ( 24.20%) -1.19657 23 70.65 -1.23288 ( 79.95%) -0.95412 ( 20.05%) -1.17698 24 74.91 -1.19854 ( 83.44%) -0.93678 ( 16.56%) -1.15520 25 77.88 -1.17579 ( 85.48%) -0.92527 ( 14.52%) -1.13941 26 83.85 -1.13258 ( 88.78%) -0.90339 ( 11.22%) -1.10685 27 87.72 -1.10622 ( 90.45%) -0.89002 ( 9.55%) -1.08558 28 93.92 -1.06640 ( 92.56%) -0.86979 ( 7.44%) -1.05178 29 96.32 -1.05171 ( 93.23%) -0.86232 ( 6.77%) -1.03889 30 99.68 -1.03179 ( 94.05%) -0.85217 ( 5.95%) -1.02109 31 101.51 -1.02119 ( 94.44%) -0.84676 ( 5.56%) -1.01149 32 108.48 -0.98271 ( 95.68%) -0.82711 ( 4.32%) -0.97599 33 108.93 -0.98027 ( 95.75%) -0.82586 ( 4.25%) -0.97371 34 118.68 -0.93075 ( 96.95%) -0.80047 ( 3.05%) -0.92677 35 122.40 -0.91299 ( 97.29%) -0.79134 ( 2.71%) -0.90970 36 128.98 -0.88286 ( 97.79%) -0.77581 ( 2.21%) -0.88050 37 129.71 -0.87963 ( 97.84%) -0.77414 ( 2.16%) -0.87735 38 133.03 -0.86517 ( 98.04%) -0.76667 ( 1.96%) -0.86324 39 139.22 -0.83915 ( 98.36%) -0.75318 ( 1.64%) -0.83774 40 145.08 -0.81568 ( 98.61%) -0.74098 ( 1.39%) -0.81464 41 149.50 -0.79861 ( 98.76%) -0.73208 ( 1.24%) -0.79778 42 157.15 -0.77035 ( 98.99%) -0.71729 ( 1.01%) -0.76981 43 157.80 -0.76802 ( 99.00%) -0.71607 ( 1.00%) -0.76750 44 168.77 -0.73022 ( 99.24%) -0.69617 ( 0.76%) -0.72996 45 173.23 -0.71561 ( 99.31%) -0.68844 ( 0.69%) -0.71542 46 177.90 -0.70075 ( 99.38%) -0.68056 ( 0.62%) -0.70062 47 182.15 -0.68760 ( 99.44%) -0.67356 ( 0.56%) -0.68752 48 185.23 -0.67830 ( 99.47%) -0.66859 ( 0.53%) -0.67825 49 191.16 -0.66086 ( 99.53%) -0.65926 ( 0.47%) -0.66085 50 191.99 -0.65846 ( 99.54%) -0.65797 ( 0.46%) -0.65846 51 198.05 -0.64136 ( 99.60%) -0.64878 ( 0.40%) -0.64139 52 202.93 -0.62800 ( 99.63%) -0.64156 ( 0.37%) -0.62805 53 204.81 -0.62297 ( 99.65%) -0.63883 ( 0.35%) -0.62303 54 205.88 -0.62013 ( 99.65%) -0.63729 ( 0.35%) -0.62019 55 208.61 -0.61293 ( 99.67%) -0.63338 ( 0.33%) -0.61300 56 215.11 -0.59625 ( 99.71%) -0.62429 ( 0.29%) -0.59633 57 220.79 -0.58216 ( 99.74%) -0.61657 ( 0.26%) -0.58225 58 222.20 -0.57874 ( 99.74%) -0.61469 ( 0.26%) -0.57883 59 223.58 -0.57540 ( 99.75%) -0.61285 ( 0.25%) -0.57549 60 226.46 -0.56851 ( 99.76%) -0.60906 ( 0.24%) -0.56861 61 233.96 -0.55109 ( 99.79%) -0.59941 ( 0.21%) -0.55119 62 238.65 -0.54053 ( 99.81%) -0.59354 ( 0.19%) -0.54063 63 241.09 -0.53512 ( 99.82%) -0.59051 ( 0.18%) -0.53522 64 242.34 -0.53238 ( 99.82%) -0.58898 ( 0.18%) -0.53249 65 252.33 -0.51111 ( 99.85%) -0.57702 ( 0.15%) -0.51121 66 255.97 -0.50360 ( 99.85%) -0.57277 ( 0.15%) -0.50370 67 259.69 -0.49608 ( 99.86%) -0.56850 ( 0.14%) -0.49618 68 262.31 -0.49086 ( 99.87%) -0.56553 ( 0.13%) -0.49096 69 264.90 -0.48576 ( 99.87%) -0.56261 ( 0.13%) -0.48585 70 268.44 -0.47890 ( 99.88%) -0.55869 ( 0.12%) -0.47900 71 270.69 -0.47459 ( 99.88%) -0.55621 ( 0.12%) -0.47469 72 272.43 -0.47129 ( 99.89%) -0.55431 ( 0.11%) -0.47139 73 278.34 -0.46030 ( 99.90%) -0.54796 ( 0.10%) -0.46039 74 284.84 -0.44855 ( 99.91%) -0.54112 ( 0.09%) -0.44864 75 286.04 -0.44642 ( 99.91%) -0.53987 ( 0.09%) -0.44650 76 293.16 -0.43400 ( 99.92%) -0.53259 ( 0.08%) -0.43408 77 295.23 -0.43046 ( 99.92%) -0.53050 ( 0.08%) -0.43054 78 299.12 -0.42391 ( 99.92%) -0.52662 ( 0.08%) -0.42399 ------------------------------------------------------------------------ temp. (K) partition function enthalpy heat capacity entropy cal/mol cal/K/mol cal/K/mol J/K/mol 298.15 VIB 0.411E+38 42871.373 258.043 280.039 ROT 0.277E+09 888.752 2.981 41.615 INT 0.114E+47 43760.126 261.024 321.653 TR 0.258E+29 1481.254 4.968 46.225 TOT 45241.3797 265.9919 367.8780 1539.2016 T/K H(0)-H(T)+PV H(T)/Eh T*S/Eh G(T)/Eh ------------------------------------------------------------------------ 298.15 0.720967E-01 0.121950E+01 0.174791E+00 0.104471E+01 ------------------------------------------------------------------------ ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: THERMODYNAMIC :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: :: total free energy -186.273139999636 Eh :: ::.................................................:: :: total energy -187.317852159611 Eh :: :: zero point energy 1.147406144253 Eh :: :: G(RRHO) w/o ZPVE -0.102693984278 Eh :: :: G(RRHO) contrib. 1.044712159975 Eh :: ::::::::::::::::::::::::::::::::::::::::::::::::::::: optimized geometry written to: xtbopt.mol ------------------------------------------------- | TOTAL ENERGY -187.317852159611 Eh | | TOTAL ENTHALPY -186.098349287670 Eh | | TOTAL FREE ENERGY -186.273139999636 Eh | | GRADIENT NORM 0.000057509064 Eh/α | | HOMO-LUMO GAP 1.323186024930 eV | ------------------------------------------------- ------------------------------------------------------------------------ * finished run on 2020/08/24 at 13:37:35.574 ------------------------------------------------------------------------ total: * wall-time: 0 d, 0 h, 29 min, 51.162 sec * cpu-time: 0 d, 3 h, 47 min, 32.243 sec * ratio c/w: 7.622 speedup SCF: * wall-time: 0 d, 0 h, 0 min, 1.813 sec * cpu-time: 0 d, 0 h, 0 min, 15.570 sec * ratio c/w: 8.587 speedup ANC optimizer: * wall-time: 0 d, 0 h, 12 min, 37.872 sec * cpu-time: 0 d, 1 h, 38 min, 39.792 sec * ratio c/w: 7.811 speedup numerical hessian: * wall-time: 0 d, 0 h, 17 min, 10.715 sec * cpu-time: 0 d, 2 h, 8 min, 33.416 sec * ratio c/w: 7.484 speedup