We have successfully upgraded to Q-Chem 6.0.2, but it does not seem to have solved our current problems. How do we get the mass-weighted coordinate on the one hand, or do we know how to calculate this coordinate from mass and coordinates? We have not found any papers on this and need your help urgently. Secondly, we find that the current output file contains only three step structures, are these three structures on the reaction path or are they the reactant and product structures inferred from the transition state? If it is the latter, that would be terrible as this is not the reactant and product structures we have entered. Our current input file is as follows:

$rem

JOBTYPE ts

BASIS aug-cc-pVTZ

METHOD pbe0

DFT_D = D3_BJ

MAX_SCF_CYCLES 25000000

GEOM_OPT_DMAX 50

GEOM_OPT_MAX_CYCLES 10000000000

GEOM_OPT_TOL_DISPLACEMENT=60

GEOM_OPT_TOL_GRADIENT 20

GEOM_OPT_TOL_ENERGY 20

SYMMETRY false

SYM_IGNORE true

$end

@@@

$molecule

read

$end

$rem

JOBTYPE freq

METHOD pbe0

DFT_D = D3_BJ

BASIS aug-cc-pVTZ

SCF_GUESS read

$end

@@@

$molecule

read

$end

$rem

JOBTYPE rpath

BASIS aug-cc-pVTZ

METHOD pbe0

DFT_D = D3_BJ

SCF_GUESS read

RPATH_MAX_CYCLES 250000000

$end