%mem=115GB
%nprocshared=28
%chk=C_O_1_TS_b1_opt_m5_TS.chk
#p opt=(calcfc,ts,modredundant,noeigentest,maxstep=10) freq b3lyp/genecp scrf=(solvent=thf,pcm) empiricaldispersion=gd3bj scf=xqc

C_O_1_TS_b1_opt_m5_TS

0 1
 C                 -1.45969800   -0.41452800    0.26215700
 I                 -4.22516000   -0.53431000   -0.24911900
 Si                -1.60937500   -0.83915400    2.13128400
 C                  0.12553200   -0.75473200    2.89222400
 H                  0.05837200   -0.87042400    3.98154100
 H                  0.80293100   -1.52535500    2.51539200
 H                  0.57159100    0.21816000    2.67857700
 C                 -2.62701900    0.45602800    3.04528600
 H                 -3.65331700    0.51163900    2.67504500
 H                 -2.65278700    0.20520700    4.11365000
 H                 -2.16293900    1.43880600    2.93234600
 C                 -2.32312800   -2.55565200    2.48161800
 H                 -1.66562100   -3.36594000    2.15144000
 H                 -2.46222900   -2.66255200    3.56536200
 H                 -3.29636400   -2.68464500    1.99987700
 C                 -0.99527100    3.25608600    0.37093100
 C                 -0.89181200    3.08159800   -1.18309500
 B                 -0.90496100    1.00798200   -0.15174700
 O                 -1.20325900    1.68766500   -1.35553600
 O                 -0.56064300    1.96623000    0.84779600
 C                  0.52668500    3.33292300   -1.70701500
 H                  0.57331800    3.03531600   -2.75895000
 H                  0.80313300    4.39067700   -1.64216100
 H                  1.25891800    2.74157500   -1.15130300
 C                 -1.89570600    3.90244100   -1.98858700
 H                 -1.75672400    4.97523200   -1.81212400
 H                 -1.75211400    3.71338800   -3.05784700
 H                 -2.92261400    3.63341100   -1.73271200
 C                 -0.09346200    4.33857300    0.95659300
 H                 -0.37690300    5.32490000    0.57249600
 H                 -0.19917700    4.35746700    2.04676100
 H                  0.95778700    4.16424800    0.71925800
 C                 -2.43985600    3.47760300    0.83796700
 H                 -2.47576800    3.42689600    1.93022300
 H                 -2.81542000    4.45895300    0.53018500
 H                 -3.10286100    2.70421800    0.43912300
 C                 -0.15886400   -2.61503900   -0.28950400
 C                 -1.10788600   -3.73722000   -0.72645100
 C                 -1.29659800   -3.71664400   -2.24664100
 C                 -1.82236400   -2.34971700   -2.69542200
 C                 -0.93162600   -1.19626900   -2.20737500
 C                 -0.66252300   -1.23542400   -0.70183200
 H                  0.02272000   -2.64943600    0.78592000
 H                 -0.70765700   -4.70344800   -0.39465400
 H                 -0.33120900   -3.92402300   -2.73298600
 H                 -1.89319100   -2.30550100   -3.78955500
 H                  0.05099800   -1.27485300   -2.69409800
 O                  0.25335700   -0.19287900   -0.25329400
 H                 -1.35892100   -0.23296400   -2.48369700
 H                 -2.83400300   -2.20676900   -2.30186700
 H                 -1.98660800   -4.51066000   -2.55752500
 H                 -2.08033900   -3.60717600   -0.23694300
 H                  0.81196600   -2.76373400   -0.77791100
 Li                 2.15193900   -0.11685300    0.11092000
 C                  4.13777200    1.35805000   -1.61161400
 C                  2.30489400    0.55814900   -2.84622200
 C                  3.92624400    2.36334300   -2.73810700
 H                  4.94568300    0.65129400   -1.85255700
 H                  4.32457300    1.79586800   -0.63050500
 C                  3.07394300    1.55602700   -3.73623600
 H                  1.24621300    0.79145900   -2.73782800
 H                  2.40648700   -0.47218300   -3.20503100
 H                  3.37053500    3.22872000   -2.36464800
 H                  4.86711800    2.71523800   -3.16977500
 H                  2.39785800    2.19045400   -4.31498700
 H                  3.71717500    1.02100300   -4.44180800
 C                  3.11693800   -2.89314200    1.13803900
 C                  3.66677200   -2.34861200   -1.10624000
 C                  3.33884900   -4.19146600    0.36740400
 H                  2.16087100   -2.85151900    1.66178300
 H                  3.92368000   -2.70734900    1.85761900
 C                  4.24482000   -3.72448700   -0.78058800
 H                  4.40454100   -1.63461300   -1.47656700
 H                  2.84565900   -2.41609100   -1.82941000
 H                  3.79025700   -4.96980300    0.98784800
 H                  2.38777700   -4.56946600   -0.02368500
 H                  5.28051100   -3.63254600   -0.43515200
 H                  4.22843700   -4.39363200   -1.64470000
 O                  2.88754800    0.65489700   -1.52622300
 O                  3.13209200   -1.84189200    0.14326800
 C                  4.19564400    0.48865300    2.21987100
 C                  2.50454700    2.06514600    2.18744900
 C                  3.66902200    0.49823800    3.65269200
 H                  5.04642200    1.17429500    2.09715900
 H                  4.46477400   -0.49240900    1.82937900
 C                  2.77793100    1.76370800    3.67979600
 H                  1.45009900    2.10638000    1.91592600
 H                  2.99524300    2.99451000    1.87165000
 H                  3.06507700   -0.39781100    3.82626300
 H                  4.47098300    0.52474500    4.39521300
 H                  1.85172300    1.58779100    4.23205700
 H                  3.29514900    2.60358500    4.15205200
 O                  3.08455900    0.96784100    1.44593100

B 1 48 B 

C H O Si Li B 
6-31G(d)
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