%nprocshared=12
%mem=23GB
%chk=I2_Catsilanol_m062xdef2tzvp_373tol.chk
#p opt=maxcyc=300 rm062x/def2tzvp scrf=(solvent=toluene,read,smd) pop=(nbo,savenbos) int=grid=ultrafine scf=(save,xqc) temperature=373.15 empiricaldispersion=gd3 geom=connectivity nosymm

ProjRed - I2 - CAT1H2SiPh2 - Toluene - MauroFianchini - 26/3/2016

0 1
 P                  1.30118600   -0.94654400   -0.34499000
 C                  1.11843900    0.86885300   -0.10857600
 C                  1.41681200    1.76153300   -1.14400900
 C                  0.67386900    1.37164400    1.11895600
 C                  1.28156400    3.13536500   -0.95201300
 C                  0.56673300    2.74760700    1.31825900
 C                  0.87007700    3.63190200    0.28449400
 O                 -0.34041700   -1.24776600    0.40365600
 Si                -1.79707300   -0.62471000    0.08055400
 H                  0.74212000   -1.47125400   -1.53055100
 C                  1.96056500   -1.92039400    1.09343200
 C                  3.06742100   -0.89335500   -1.08655200
 H                  3.18458000   -1.81704800   -1.68181700
 H                  3.25525200   -0.04699900   -1.76060300
 C                  3.47645300   -2.06928600    0.99881700
 C                  4.00550100   -0.93622900    0.11046100
 H                  0.77606200    4.70815900    0.43857000
 H                  1.74105700    1.38866300   -2.11703100
 H                  0.37702300    0.68522100    1.91333000
 H                  3.93907200   -2.06481800    1.99594300
 H                  3.72763800   -3.03322700    0.52927200
 H                  3.95984600    0.02249300    0.65690800
 H                  1.63713700   -1.35385100    1.97872800
 H                  1.40062100   -2.86339900    1.12383700
 H                  1.50147400    3.82014800   -1.77263300
 H                  0.22724300    3.12591200    2.28374700
 H                  5.05772600   -1.09969600   -0.16596900
 O                 -1.72596400    0.18954100   -1.36532000
 O                 -2.96181000   -1.79112000   -0.03535800
 O                 -2.29214800    0.38892300    1.28248000
 C                 -1.99436800    1.55802700   -1.51791500
 H                 -1.57200000    1.90202700   -2.47415100
 H                 -3.08034900    1.75772900   -1.54452900
 H                 -1.54757200    2.16256400   -0.70949500
 C                 -2.90049800   -2.80454000   -1.00273600
 H                 -3.72569300   -3.51126700   -0.83317300
 H                 -2.99832200   -2.39785500   -2.02397600
 H                 -1.95183100   -3.36639300   -0.94348000
 C                 -3.62278300    0.78139000    1.50046700
 H                 -3.80997000    1.78499900    1.08279500
 H                 -4.34107200    0.07356800    1.05606900
 H                 -3.81480100    0.82671100    2.58313200

 1 2 1.0 10 1.0 11 1.0 12 1.0
 2 3 1.5 4 1.5
 3 5 1.5 18 1.0
 4 6 1.5 19 1.0
 5 7 1.5 25 1.0
 6 7 1.5 26 1.0
 7 17 1.0
 8 9 2.0
 9 28 1.5 29 1.5 30 1.5
 10
 11 15 1.0 23 1.0 24 1.0
 12 13 1.0 14 1.0 16 1.0
 13
 14
 15 16 1.0 20 1.0 21 1.0
 16 22 1.0 27 1.0
 17
 18
 19
 20
 21
 22
 23
 24
 25
 26
 27
 28 31 1.0
 29 35 1.0
 30 39 1.0
 31 32 1.0 33 1.0 34 1.0
 32
 33
 34
 35 36 1.0 37 1.0 38 1.0
 36
 37
 38
 39 40 1.0 41 1.0 42 1.0
 40
 41
 42

tabs=373.15
Eps=2.19630
EpsInf=2.13189
surfacetensionatinterface=27.49
alpha=1.2

--Link1--
%nprocshared=12
%mem=23GB
%chk=I2_Catsilanol_m062xdef2tzvp_373tol.chk
#p freq=noraman rm062x/def2tzvp scrf=(solvent=toluene,read,smd) pop=(nbo,savenbos) int=grid=ultrafine scf=(save,xqc) temperature=373.15 empiricaldispersion=gd3 geom=check guess=(read,save) nosymm

ProjRed - I2 - CAT1H2SiPh2 - Toluene - MauroFianchini - 26/3/2016

0 1

tabs=373.15
Eps=2.19630
EpsInf=2.13189
surfacetensionatinterface=27.49
alpha=1.2


