%chk=cluster_model_staffetta_prot_TS_reag_deprot2_prod_IRC1_1st.chk
%nproc=16
%mem=24GB
#p freq b3lyp/6-31g(d) nosymm int=superfinegrid scf opt=tight scrf=(cpcm,solvent=water,read) iop(7/90=-1)

Reac

-5 1
 C               -1   -3.22501200    4.51823600    2.12058100
 C                0   -3.94233400    5.85724400    2.46013700
 O                0   -3.50098700    6.88716400    1.87372900
 O                0   -4.88463200    5.81107800    3.30123700
 H                0   -3.75292500    3.65070900    2.52571700
 H                0   -2.21259600    4.52065900    2.54627900
 C               -1    0.90536000   -2.77491800    3.64040200
 C                0    1.52010000   -2.23858100    2.37122900
 O                0    0.75744300   -1.95995700    1.41635300
 O                0    2.78964200   -2.10260900    2.36605700
 H                0    1.20615700   -2.12363600    4.47162500
 H                0    1.34705300   -3.75637800    3.86162900
 C               -1    2.45485700    1.22828100    4.57434900
 C                0    0.98952700    1.43634000    4.15028400
 O                0    0.78154200    1.46327300    2.88388100
 O                0    0.13208200    1.58439900    5.04111900
 H                0    3.02215000    2.15522100    4.41761600
 H                0    2.92995700    0.44884600    3.96858400
 P                0    1.32862700   -0.12186800   -3.45810800
 P                0   -0.42358100   -2.48033700   -2.54358400
 P                0   -1.95772900    0.08700600    0.06381400
 C               -1    2.82641200   -2.24488900   -3.93362900
 O                0    2.39112900   -0.97893700   -4.41749500
 O                0    1.93738400   -0.00811800   -2.05337200
 O                0    0.62360800   -2.50650600   -1.37571000
 O                0   -2.87001000    0.96715600   -0.73424700
 O                0    1.05806100    1.13976800   -4.22770200
 O                0   -0.22235500   -3.62780700   -3.52315100
 O                0   -0.46047400    0.22848700   -0.15952700
 O                0    0.02068800   -1.05659600   -3.44138200
 O                0   -1.84318200   -2.17335400   -2.10065600
 O                0   -2.50124500   -0.99690700    0.95272000
 H                0    2.01981700   -2.79004800   -3.44021400
 H                0    3.65486600   -2.12584500   -3.22224900
 Mg              -1    1.25835400   -0.87271200   -0.28864900
 O                0    3.09829700   -2.29609500   -0.38730300
 H                0    3.04700800   -2.48084100    0.57849100
 H                0    2.35521300   -2.77917300   -0.82258600
 O                0   -1.83541700    1.34136800    2.14813700
 H                0   -0.87552500    1.42952400    2.41420400
 H                0   -2.09445800    0.46264100    2.47275400
 O                0    2.43676200    0.33939700    1.03418400
 H                0    1.83007300    0.80271000    1.68317100
 H                0    2.79852500   -0.41558500    1.55442300
 H               -1    3.15840800   -2.85806100   -4.74522900
 H               -1   -0.15995500   -2.87130500    3.66886900
 H               -1    2.50564000    0.95718000    5.60831100
 H               -1   -3.11302300    4.40077300    1.06308700

eps=4.0