%nprocshared=12
%mem=23GB
%chk=T1b_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 - TS1 - CAT1H2SiPh2 - Toluene - MauroFianchini - 27/3/2016

0 1
 P              
 C                  1            B1
 C                  2            B2    1            A1
 C                  2            B3    1            A2    3            D1    0
 C                  3            B4    2            A3    1            D2    0
 C                  4            B5    2            A4    1            D3    0
 C                  6            B6    4            A5    2            D4    0
 O                  1            B7    2            A6    4            D5    0
 Si                 8            B8    1            A7    2            D6    0
 H                  9            B9    8            A8    1            D7    0
 C                  1           B10    8            A9    9            D8    0
 C                  1           B11    8           A10    9            D9    0
 H                 12           B12    1           A11    8           D10    0
 H                 12           B13    1           A12    8           D11    0
 C                 11           B14    1           A13    8           D12    0
 C                 15           B15   11           A14    1           D13    0
 H                  7           B16    6           A15    4           D14    0
 H                  3           B17    2           A16    1           D15    0
 H                  4           B18    2           A17    1           D16    0
 H                 15           B19   11           A18    1           D17    0
 H                 15           B20   11           A19    1           D18    0
 H                 16           B21   15           A20   11           D19    0
 H                 11           B22    1           A21    8           D20    0
 H                 11           B23    1           A22    8           D21    0
 H                  5           B24    3           A23    2           D22    0
 H                  6           B25    4           A24    2           D23    0
 H                 16           B26   15           A25   11           D24    0
 H                  9           B27    8           A26    1           D25    0
 C                  9           B28    8           A27    1           D26    0
 C                 29           B29    9           A28    8           D27    0
 C                 29           B30    9           A29    8           D28    0
 C                 30           B31   29           A30    9           D29    0
 H                 30           B32   29           A31    9           D30    0
 C                 31           B33   29           A32    9           D31    0
 H                 31           B34   29           A33    9           D32    0
 C                 32           B35   30           A34   29           D33    0
 H                 32           B36   30           A35   29           D34    0
 H                 34           B37   31           A36   29           D35    0
 H                 36           B38   32           A37   30           D36    0
 H                  9           B39    8           A38    1           D37    0

   B1             1.80273487
   B2             1.39837443
   B3             1.39748799
   B4             1.39275877
   B5             1.39392262
   B6             1.39445901
   B7             1.58034671
   B8             1.82515750
   B9             1.65373784
   B10            1.84095007
   B11            1.83275267
   B12            1.10169105
   B13            1.09792799
   B14            1.53245323
   B15            1.53365222
   B16            1.09106560
   B17            1.09324705
   B18            1.09219901
   B19            1.09855563
   B20            1.10191638
   B21            1.10190675
   B22            1.10121472
   B23            1.09739532
   B24            1.09087202
   B25            1.09089917
   B26            1.09837182
   B27            1.52285182
   B28            1.91202119
   B29            1.40231251
   B30            1.40350277
   B31            1.39599219
   B32            1.09354584
   B33            1.39408824
   B34            1.09461909
   B35            1.39398753
   B36            1.09196630
   B37            1.09202698
   B38            1.09181397
   B39            1.50055377
   A1           120.39362711
   A2           119.10235470
   A3           119.69053588
   A4           119.50070264
   A5           120.18677571
   A6           114.57151600
   A7           110.73619425
   A8            78.83877277
   A9           103.06208460
   A10          118.30015069
   A11          104.91059291
   A12          110.82821792
   A13          104.20761292
   A14          106.17132569
   A15          119.96260615
   A16          120.66313727
   A17          120.04730897
   A18          111.82682972
   A19          109.59841448
   A20          109.31810658
   A21          108.49918781
   A22          110.46745673
   A23          119.77126033
   A24          119.70085691
   A25          112.19701432
   A26           86.98210315
   A27          122.43743953
   A28          120.07786266
   A29          122.25999338
   A30          121.37135695
   A31          119.05288269
   A32          121.44465051
   A33          118.93081703
   A34          119.94231141
   A35          120.05796861
   A36          120.11176182
   A37          120.18922239
   A38          118.94561226
   D1          -177.09738589
   D2          -177.60849978
   D3           177.52102144
   D4            -0.09197282
   D5            11.70672400
   D6            77.01542832
   D7            -4.97487225
   D8          -167.94052786
   D9           -65.35533467
   D10            6.46371193
   D11          121.49669650
   D12           98.33733241
   D13           43.11453758
   D14          179.86728228
   D15            2.56505033
   D16           -2.87082519
   D17          165.65667673
   D18          -75.28913863
   D19           70.70751846
   D20         -143.86713542
   D21          -25.10248738
   D22         -179.64612202
   D23          179.75722328
   D24         -170.48670358
   D25          173.58528975
   D26           77.36903839
   D27           84.96059059
   D28          -95.36197817
   D29          179.70736001
   D30           -0.36268334
   D31         -179.02267088
   D32            1.13737329
   D33           -0.51029306
   D34          179.58927736
   D35          179.40694903
   D36         -179.85430971
   D37          -87.88058844

 1 2 1.0 8 1.5 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 1.0
 9 28 1.0 29 1.0 40 1.0
 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
 29 30 1.5 31 1.5
 30 32 1.5 33 1.0
 31 34 1.5 35 1.0
 32 36 1.5 37 1.0
 33
 34 36 1.5 38 1.0
 35
 36 39 1.0
 37
 38
 39
 40

tabs=373.15
Eps=2.19630
EpsInf=2.13189
surfacetensionatinterface=27.49
alpha=1.2
 
--Link1--
%nprocshared=12
%mem=23GB
%chk=T1b_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 - TS1 - CAT1H2SiPh2 - Toluene - MauroFianchini - 27/3/2016

0 1

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


