%nprocshared=12
%mem=127GB
%chk=red1_m1T1_H25C22OSiP_m062xdef2tzvp_373tolsmd.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 - TS1 - CAT1H2SiPh2 - Toluene - MauroFianchini - 27/3/2016

0 1
 P                 -0.41752300   -1.69740300   -0.50559400
 C                 -1.99595900   -1.12271600    0.12411500
 C                 -2.52425200   -1.63702100    1.30571300
 C                 -2.71064700   -0.18035900   -0.60903700
 C                 -3.75658700   -1.19419100    1.75973200
 C                 -3.94532100    0.25621300   -0.15002000
 C                 -4.46615700   -0.24599700    1.03320800
 O                  0.22525600   -0.77413700   -1.59163600
 Si                 0.88668300    0.68976500   -0.81126800
 H                  0.23256200   -0.09773500    0.48917000
 C                 -0.79244800   -3.22598600   -1.44705100
 C                  0.67004800   -2.52755700    0.69407400
 C                 -0.22054700    2.18281600   -0.41887600
 C                 -0.31279700    3.23075600   -1.33782300
 C                 -0.94530300    2.30092400    0.76988200
 C                 -1.09293200    4.35233000   -1.08410300
 C                 -1.72198600    3.41930400    1.03682200
 C                 -1.79896800    4.44834100    0.10666200
 H                  0.23792700    3.16556800   -2.27000200
 H                 -0.90921200    1.49346100    1.49452300
 H                 -1.14905900    5.15075000   -1.81407600
 H                 -2.27310600    3.48758500    1.96703900
 H                 -2.40825100    5.32061400    0.30938400
 H                  1.66869100   -2.12887300    0.49545600
 H                  0.41446900   -2.24506100    1.71395400
 C                  0.36198700   -4.17391300   -1.11008900
 C                  0.59767000   -4.02931200    0.39628400
 H                 -5.42623700    0.10158300    1.39223800
 H                 -1.97688900   -2.37723000    1.87820900
 H                 -2.29632100    0.22773700   -1.52290700
 H                  0.13683900   -5.20247100   -1.39068000
 H                  1.26104800   -3.87197600   -1.65391500
 H                 -0.24008700   -4.47735200    0.93705600
 H                 -1.73512800   -3.63685600   -1.07728700
 H                 -0.90418400   -3.01406200   -2.50880500
 H                 -4.16292800   -1.58819500    2.68223800
 H                 -4.49276300    1.00000500   -0.71409200
 C                  2.59253800    0.59397300    0.01990700
 C                  2.74894700    0.38953800    1.39335400
 C                  3.74944300    0.76397300   -0.74329900
 C                  4.00390900    0.36442100    1.98479400
 H                  1.86633600    0.24904600    2.00977300
 C                  5.01224700    0.72520800   -0.16423200
 H                  3.65778300    0.93282100   -1.81080900
 C                  5.14087800    0.52793700    1.20301900
 H                  4.09861300    0.21583800    3.05367200
 H                  5.89526500    0.85419000   -0.77823100
 H                  6.12270600    0.50271200    1.65945500
 H                  1.36031200    1.15815700   -2.16672600
 H                  1.50628500   -4.53491300    0.72191800

 1 2 1.0 8 1.5 11 1.0 12 1.0
 2 3 1.5 4 1.5
 3 5 2.0 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 1.0
 9 13 1.0 38 1.0 49 1.0
 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 50 1.0
 28
 29
 30
 31
 32
 33
 34
 35
 36
 37
 38 39 1.5 40 1.5
 39 41 1.5 42 1.0
 40 43 1.5 44 1.0
 41 45 1.5 46 1.0
 42
 43 45 1.5 47 1.0
 44
 45 48 1.0
 46
 47
 48
 49
 50

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

--Link1--
%nprocshared=12
%mem=127GB
%chk=red1_m1T1_H25C22OSiP_m062xdef2tzvp_373tolsmd.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 - TS1 - CAT1H2SiPh2 - Toluene - MauroFianchini - 27/3/2016

0 1

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


