Correct & Improve Computations

Step 0 computations:

• redo hs and bs at scfconv 8. Add adg scfconv {SCFCONV_FINAL} to scf prepare task.
• Use damping 0.7 for broken symmetry
• KEEP THE SCF CONV 6 COMPUTATIONS SOMEWHERE

Pipeline improvements:

• KEEP THE OLD SHITTY PIPELINE WITH THE WRONG BROKEN SYMMETRY COMPUTATIONS!
• use the previous step's bs computation and current step's coord file as input for current broken symmetry.
• do the same for hs task to be consistent?
• Let summariser task grab xyz of every geo opt and combine them into one xyz trajectory file. Sort them by step.