Dear Cp2k Community, <div> </div><div>I am trying to run a DFT geometry optimisation and subsequently a vibration analysis on a molecular system using Stuttgart groups ECPs and their associated optimised basis sets. After a SCF cycle I get the following error 'ECP Gradients NYI'. I have previously used GTH Potentials and not had this issue. </div><div> </div><div>I am assuming that NYI means 'not yet implemented' in this context? Is there an issue with the ECP input I have used in the input file? I had taken the format from basis set exchange.</div><div> </div><div>Thank you in advance!</div><div> </div><div>Sophie</div><div> </div><div><p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">&GLOBAL<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> PROJECT Test<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> RUN_TYPE GEO_OPT<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> PRINT_LEVEL MEDIUM<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">&END GLOBAL<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> <p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">&FORCE_EVAL<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> METHOD Quickstep ! Electronic structure method (DFT,...)<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> &DFT<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> !BASIS_SET_FILE_NAME BASIS_MOLOPT_AcPP1<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> BASIS_SET_FILE_NAME BASIS_MOLOPT<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> POTENTIAL_FILE_NAME GTH_POTENTIALS<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> MULTIPLICITY 5<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> CHARGE +3<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> LSD<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> <p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> &SCCS T<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> RELATIVE_PERMITTIVITY 81<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> &END SCCS<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> <p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> &RELATIVISTIC<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> METHOD DKH<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> DKH_ORDER 2<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> &END RELATIVISTIC<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> &POISSON ! Solver requested for non periodic calculations<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> PERIODIC NONE<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> PSOLVER MT ! Type of solver<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> &END POISSON<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> &QS<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> !METHOD GAPW<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> &END QS<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> &SCF ! Parameters controlling the convergence of the scf. This section should not be changed.<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> SCF_GUESS RANDOM<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> EPS_SCF 1.0E-3<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> MAX_SCF 400<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> IGNORE_CONVERGENCE_FAILURE TRUE<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> &MIXING<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> METHOD BROYDEN_MIXING<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> ALPHA 0.3<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> BETA 0.5<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> NBROYDEN 4 #DEFAULT IS 4 THE MIXING IS ALL FROM AN EXAMPLE INPUT FILE<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> &END MIXING<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> &END SCF<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> &XC ! Parameters needed to compute the electronic exchange potential<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> &XC_FUNCTIONAL PBE<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> &END XC_FUNCTIONAL<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> &END XC<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> &END DFT<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> <p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> &SUBSYS<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> &CELL<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> ABC 15 15 15<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> PERIODIC NONE ! Non periodic calculations. That's why the POISSON section is needed<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> &END CELL<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> &TOPOLOGY ! Section used to center the atomic coordinates in the given box. Useful for big molecules<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> &CENTER_COORDINATES<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> &END<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> COORD_FILE_FORMAT xyz<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> COORD_FILE_NAME ./TEST.xyz<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> &END<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> &KIND Pu<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> ELEMENT Pu<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> &BASIS<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 31<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">1 0 0 3 1<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 13367.5230000 0.000034<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 1955.3222000 0.000226<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 387.2387800 0.001091<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">1 0 0 1 1<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 115.7611200 1.00000<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">1 0 0 3 1<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 67.5863080 0.055099<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 39.4881940 -0.268818<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 23.0278890 0.782460<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">1 0 0 1 1<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 11.2765540 1.00000<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">1 0 0 1 1<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 3.1057620 1.00000<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">1 0 0 1 1<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 1.6316460 1.00000<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">1 0 0 1 1<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 0.6819060 1.00000<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">1 0 0 1 1<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 0.3052620 1.00000<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">1 0 0 1 1<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 0.0609050 1.00000<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">1 0 0 1 1<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 0.0246800 1.00000<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">1 1 1 5 1<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 2964.6281000 0.000129<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 704.3909300 0.001073<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 226.8424300 0.004934<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 81.9634700 0.014875<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 25.4817050 0.029639<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">1 1 1 1 1<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 14.9892380 1.00000<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">1 1 1 1 1<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 8.7634560 1.00000<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">1 1 1 1 1<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 3.6451710 1.00000 <p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">1 1 1 1 1<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 1.8204090 1.00000<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">1 1 1 1 1<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 0.6954460 1.00000<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">1 1 1 1 1<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 0.2972810 1.00000<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">1 1 1 1 1<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 0.1043570 1.00000<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">1 1 1 1 1<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 0.0312250 1.00000<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">1 2 2 6 1<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 475.6223800 0.000097<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 160.5201000 0.000403<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 60.9145150 0.003340<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 19.4372680 0.019265<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 10.0185970 -0.082576<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 4.0349700 0.435317<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">1 2 2 1 1<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 1.9648430 1.00000<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">1 2 2 1 1<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 0.8647010 1.00000<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">1 2 2 1 1<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 0.2755530 1.00000<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">1 2 2 1 1<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 0.0833630 1.00000<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">1 3 3 5 1<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 108.3220800 0.000384<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 36.6006770 0.003723<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 14.9386250 0.016442<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 5.3682640 0.140114<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 2.6257520 0.349263<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">1 3 3 1 1<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 1.1974600 1.00000<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">1 3 3 1 1<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 0.4990010 1.00000<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">1 3 3 1 1<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 0.1797190 1.00000<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">1 4 4 4 1<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 108.3220800 0.000124<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 36.6006770 0.005173<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 14.9386250 0.034372<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 5.3682640 0.169138<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">1 4 4 1 1<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 2.6257520 1.0<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">1 4 4 1 1<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 1.1974600 1.0<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">&END<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> POTENTIAL ECP<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> &POTENTIAL<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> <p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> !effective core potentials<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> !Stuttgart_RSC_1997_ECP<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> Pu nelec 60<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> Pu ul<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 2 1.000000000 0.000000000<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> Pu S<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 2 18.55968916 662.75624198<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> Pu P<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 2 9.47351697 179.41528979<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> Pu D<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 2 9.03069065 139.70591217<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> Pu F<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 2 7.13879779 56.04590914<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> Pu G<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> 2 14.04399655 -65.12121611<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> &END <p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> &END KIND<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">&KIND F<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> ELEMENT F<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> BASIS_SET DZVP-MOLOPT-GTH-q7<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> POTENTIAL GTH-PBE-q7 <p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> &END KIND<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> &END SUBSYS<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">&END FORCE_EVAL<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> <p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">&MOTION<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">&GEO_OPT<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">OPTIMIZER LBFGS<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> TYPE MINIMIZATION<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"><p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> &END GEO_OPT<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">&END MOTION<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;"> <p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">!&VIBRATIONAL_ANALYSIS<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">!THERMOCHEMISTRY<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">!TC_TEMPERATURE 298<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">!TC_PRESSURE 1.01325e+005<p style="line-height: 1.5; margin-block: 1em; scrollbar-width: thin; color: rgb(0, 0, 0); font-family: system-ui, sans-serif; font-variant-ligatures: normal; orphans: 2; widows: 2; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial;">!&END VIBRATIONAL_ANALYSIS</div><div> </div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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