%nprocshared=20
%mem=47GB
%chk=T2_Theocat_m062xdef2tzvp_373tol.chk
#p opt=(ts,noeigentest,calcfc,maxcyc=500) scrf=(solvent=thf,read,smd) nosymm pop=(nbo,savenbos) geom=connectivity def2tzvp empiricaldispersion=gd3 int=grid=ultrafine rm062x scf=(save,xqc) 

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

0 1
 P                 -1.69032400   -0.20707400    0.24361300
 C                 -0.73171700    1.32856800    0.00437500
 C                 -0.60448100    2.25317000    1.03626100
 C                 -0.01921200    1.52574200   -1.17414100
 C                  0.19476100    3.37630800    0.88085500
 C                  0.80296500    2.63404900   -1.32214500
 C                  0.90300900    3.56600900   -0.29842800
 O                 -0.81860900   -1.53366400   -0.30835100
 Si                 0.58370700   -2.21267700    0.18645800
 H                 -1.09347700   -0.46628000    1.53601600
 C                 -2.67637000   -0.24487300   -1.39932900
 C                 -3.28506200    0.16202800    1.15196900
 C                  1.99707700   -1.01667700    0.13919400
 C                  2.89008500   -0.99555400   -0.93454000
 C                  2.13889100   -0.04987600    1.13929300
 C                  3.89237300   -0.03742800   -1.00994300
 C                  3.13513100    0.91249000    1.06555600
 C                  4.01327300    0.91848500   -0.01085700
 H                  2.79886000   -1.73911400   -1.71761900
 H                  1.45230400   -0.04079900    1.97987400
 H                  4.57895700   -0.03646000   -1.84738600
 H                  3.22506100    1.66044800    1.84328300
 H                  4.79126400    1.66955300   -0.07059900
 H                 -3.53649200   -0.77504900    1.66173000
 H                 -3.06864000    0.89040900    1.93523800
 C                 -4.15663900   -0.33644100   -1.05432600
 C                 -4.37099200    0.55554700    0.17214600
 H                  1.53904300    4.43420900   -0.41581600
 H                 -1.11978600    2.08970400    1.97615000
 H                 -0.09029000    0.79685400   -1.97384600
 H                 -4.79375900   -0.03644000   -1.88760600
 H                 -4.42118300   -1.36707900   -0.79750800
 H                 -4.25449500    1.60430300   -0.11628600
 H                 -2.49198300    0.70712100   -1.90369700
 H                 -2.34116700   -1.04304600   -2.05565900
 H                  0.27468100    4.09737000    1.68460200
 H                  1.36819900    2.76720400   -2.23579800
 H                 -5.37139000    0.43737800    0.59089000
 O                  0.92610715   -3.63422110   -0.54506855
 O                  0.39184785   -3.11810101    1.53772102
 C                  0.70194058   -4.83816926    0.19327974
 C                  1.13961756   -4.33347548    1.63048620
 H                  2.19296664   -4.15622104    1.69322825
 H                  0.77899149   -4.97146424    2.41011380
 H                  1.33347300   -5.63030891   -0.15107702
 H                 -0.33019575   -5.11978220    0.17628712

 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 2.0
 9 13 1.0 39 2.0 40 2.0
 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 41 1.0
 40 42 1.0
 41 42 1.0 45 1.0 46 1.0
 42 43 1.0 44 1.0
 43
 44
 45
 46

alpha=1.2

--Link1--
%nprocshared=20
%mem=47GB
%chk=T2_Theocat_m062xdef2tzvp_373tol.chk
#p freq=noraman scrf=(solvent=thf,read,smd) nosymm pop=(nbo,savenbos) geom=check guess=(read,save) def2tzvp empiricaldispersion=gd3 int=grid=ultrafine rm062x scf=(save,xqc) 

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

0 1

alpha=1.2



