%nprocshared=8
%mem=23GB
%chk=I8a_Catphensil_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

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

0 1
 P                  0.02017700    0.00556000   -0.02507600
 C                  0.06890000    0.01285700    1.79917600
 C                  1.28575400    0.07461500    2.47315200
 C                 -1.11324200   -0.01053900    2.53532100
 C                  1.31912200    0.11297400    3.86089900
 C                 -1.07883100   -0.00513100    3.92119000
 C                  0.13791700    0.06098300    4.58627100
 O                 -1.00980600    1.46343900   -0.04387200
 Si                -0.71416600    2.97767400    0.46724200
 H                  0.99997000    0.80396500   -0.64111200
 C                 -1.38874300   -0.86807500   -0.83861100
 C                  1.08133400   -1.55889300   -0.23273800
 C                 -1.20269100    3.24849100    2.25343200
 C                 -2.54975500    3.25463500    2.62990000
 C                 -0.24254800    3.40039300    3.25451200
 C                 -2.92432600    3.39809300    3.95768400
 C                 -0.60989700    3.54881600    4.58638500
 C                 -1.95123100    3.54495100    4.93953000
 H                 -3.32099200    3.14310100    1.87414000
 H                  0.81075700    3.39596300    2.99467200
 H                 -3.97285900    3.39989000    4.22908800
 H                  0.15154100    3.66002300    5.34865700
 H                 -2.24040200    3.65854200    5.97703500
 H                  1.53000600   -1.51621700   -1.23239800
 H                  1.89422800   -1.63074300    0.48946700
 C                 -1.04067300   -2.32901800   -1.10811700
 C                  0.10211200   -2.71817600   -0.16403000
 H                  0.16357800    0.08517300    5.66831300
 H                  2.21572800    0.10820400    1.91775300
 H                 -2.06784900   -0.00723400    2.02393600
 H                 -1.91273500   -2.97117900   -0.98340300
 H                 -0.69788900   -2.44310500   -2.13902300
 H                 -0.27877000   -2.82384100    0.85748700
 H                 -2.23054400   -0.75449400   -0.15395700
 H                 -1.65108800   -0.29754500   -1.72797000
 H                  2.27043800    0.18041700    4.37328400
 H                 -2.00466200   -0.03024400    4.48143000
 H                  0.54259800   -3.67554700   -0.44575200
 O                  0.90584415    3.32149694    0.35343117
 H                  1.02935922    4.11021109   -0.17974236
 O                 -1.58789648    4.05012531   -0.50360467
 H                 -1.74067933    3.65202127   -1.36370383

 1 2 1.0 8 1.0 10 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 2.0
 9 13 1.0 39 1.0 41 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 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=8
%mem=23GB
%chk=I8a_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 - I2 - CAT1H2SiPh2 - Toluene - MauroFianchini - 26/3/2016

0 1

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


