%nprocshared=12
%mem=23GB
%chk=T8a_Catphensil_m062xdef2tzvp_373tol.chk
#p opt=(ts,noeigentest,calcfc,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

ProjRed - TS2 - CAT1H2SiPh2 - Toluene - MauroFianchini - 26/3/2016

0 1
 P                  1.65377600   -0.42033800   -0.28815200
 C                  0.58231600    1.02948300    0.00023700
 C                  0.40824800    1.99861500   -0.98248100
 C                 -0.16277600    1.11127500    1.17268900
 C                 -0.47518900    3.05042800   -0.78525000
 C                 -1.06586200    2.14765300    1.36183200
 C                 -1.21655600    3.12376600    0.38637200
 O                  0.88125800   -1.82006300    0.20441400
 Si                -0.44223500   -2.55389700   -0.46403900
 H                  1.07593400   -0.67537700   -1.60317300
 C                  2.64253400   -0.44607500    1.35256500
 C                  3.20866400    0.10933400   -1.18227500
 C                 -1.94601400   -1.46807500   -0.28906500
 C                 -2.78584100   -1.58169700    0.82107800
 C                 -2.21194300   -0.45781900   -1.21815000
 C                 -3.85370700   -0.71241400    1.00301300
 C                 -3.27433000    0.41555800   -1.04023800
 C                 -4.09592700    0.28851400    0.07280400
 H                 -2.60554500   -2.35797400    1.55735900
 H                 -1.57207900   -0.34311600   -2.08734500
 H                 -4.49574600   -0.81541000    1.86883500
 H                 -3.45904900    1.19804400   -1.76537900
 H                 -4.92511000    0.97062400    0.21368100
 H                  3.55632900   -0.79242100   -1.69951100
 H                  2.93121800    0.82335300   -1.95914500
 C                  4.12450700   -0.35629000    1.01160700
 C                  4.24030600    0.59278100   -0.18452300
 H                 -1.91750200    3.93528800    0.53512100
 H                  0.95160600    1.92684300   -1.91782200
 H                 -0.05185400    0.34744400    1.93435500
 H                  4.72205500   -0.01404900    1.85766600
 H                  4.50473500   -1.34095700    0.72254200
 H                  4.00297900    1.61214200    0.13392300
 H                  2.35386700    0.44539700    1.91461600
 H                  2.39623900   -1.31628800    1.95454400
 H                 -0.59316300    3.80643100   -1.55125500
 H                 -1.65441300    2.18974400    2.26941400
 H                  5.24861900    0.60248200   -0.60062200
 O                 -0.66814116   -3.98378859    0.40801400
 H                  0.18583167   -4.35989561    0.63356647
 O                 -0.17181305   -2.89282311   -2.09747129
 H                 -0.64986147   -3.68826477   -2.34311790

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

tabs=373.15
Eps=2.19630
EpsInf=2.13189
surfacetensionatinterface=27.49
alpha=1.2
 
--Link1--
%nprocshared=12
%mem=23GB
%chk=T8a_Catphensil_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)

ProjRed - TS2 - CAT1H2SiPh2 - Toluene - MauroFianchini - 26/3/2016

0 1

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


