%nprocshared=8
%mem=23GB
%chk=I1a_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 nosymm

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

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                  5            B6    3            A5    2            D4    0
 O                  1            B7    2            A6    3            D5    0
 Si                 8            B8    1            A7    2            D6    0
 H                  1            B9    8            A8    9            D7    0
 C                  1           B10    8            A9    9            D8    0
 C                  1           B11    8           A10    9            D9    0
 C                  9           B12    8           A11    1           D10    0
 C                 13           B13    9           A12    8           D11    0
 C                 13           B14    9           A13    8           D12    0
 C                 14           B15   13           A14    9           D13    0
 C                 15           B16   13           A15    9           D14    0
 C                 17           B17   15           A16   13           D15    0
 H                 14           B18   13           A17    9           D16    0
 H                 15           B19   13           A18    9           D17    0
 H                 16           B20   14           A19   13           D18    0
 H                 17           B21   15           A20   13           D19    0
 H                 18           B22   17           A21   15           D20    0
 H                 12           B23    1           A22    8           D21    0
 H                 12           B24    1           A23    8           D22    0
 C                 11           B25    1           A24    8           D23    0
 C                 12           B26    1           A25    8           D24    0
 H                  7           B27    5           A26    3           D25    0
 H                  3           B28    2           A27    1           D26    0
 H                  4           B29    2           A28    1           D27    0
 H                 26           B30   11           A29    1           D28    0
 H                 26           B31   11           A30    1           D29    0
 H                 27           B32   12           A31    1           D30    0
 H                 11           B33    1           A32    8           D31    0
 H                 11           B34    1           A33    8           D32    0
 H                  5           B35    3           A34    2           D33    0
 H                  6           B36    4           A35    2           D34    0
 H                  9           B37    8           A36    1           D35    0
 H                 27           B38   12           A37    1           D36    0
 H                  9           B39    8           A38    1           D37    0

   B1             1.83761461
   B2             1.39819305
   B3             1.39972927
   B4             1.39507396
   B5             1.39274663
   B6             1.39314982
   B7             1.81546228
   B8             1.64385064
   B9             1.41672718
   B10            1.85980064
   B11            1.91723571
   B12            1.88175499
   B13            1.40353611
   B14            1.40191691
   B15            1.39434894
   B16            1.39457130
   B17            1.39421812
   B18            1.09413967
   B19            1.09376716
   B20            1.09178156
   B21            1.09184661
   B22            1.09172016
   B23            1.10513458
   B24            1.09859852
   B25            1.52640335
   B26            1.52071966
   B27            1.09138790
   B28            1.09175305
   B29            1.09153697
   B30            1.09909696
   B31            1.10123086
   B32            1.10443017
   B33            1.09946472
   B34            1.09712845
   B35            1.09123347
   B36            1.09125197
   B37            1.48739293
   B38            1.10014374
   B39            1.49782405
   A1           120.69326572
   A2           120.05958601
   A3           120.35120183
   A4           120.35455817
   A5           120.06374598
   A6            90.72615675
   A7           129.94629490
   A8            86.25026553
   A9            85.76855914
   A10          172.62832044
   A11          112.77251971
   A12          120.91042677
   A13          120.89078218
   A14          121.11289153
   A15          121.12388578
   A16          119.93306842
   A17          119.78497435
   A18          119.72573149
   A19          120.09605517
   A20          119.97667990
   A21          120.10719598
   A22          106.72703263
   A23          114.10173597
   A24          110.69124000
   A25          105.22128337
   A26          120.04050106
   A27          120.34877667
   A28          119.69461659
   A29          111.19024037
   A30          109.74481126
   A31          109.83898270
   A32          104.53044253
   A33          106.81848179
   A34          119.65240510
   A35          119.74841923
   A36          108.97938796
   A37          113.34097045
   A38          109.99195428
   D1           178.89958035
   D2           179.14367322
   D3           179.33872857
   D4             1.28324447
   D5          -129.52992836
   D6            69.76673383
   D7           -45.07833694
   D8          -172.80034623
   D9          -124.35510559
   D10          -88.79250606
   D11          -78.45836417
   D12           97.76756487
   D13          175.83762297
   D14         -175.84552301
   D15           -0.15543313
   D16           -4.03626942
   D17            3.49103643
   D18          179.93766581
   D19          179.50473445
   D20         -179.95747687
   D21           38.92278523
   D22          157.22717693
   D23          178.30294109
   D24          -77.62882620
   D25          179.62204513
   D26            0.09588994
   D27           -2.46246920
   D28          146.13421016
   D29          -95.53913893
   D30          -71.06197236
   D31          -59.59981964
   D32           52.26557206
   D33         -178.98031765
   D34         -179.65219838
   D35          150.61331691
   D36          169.26739309
   D37           30.49512379

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

tabs=373.15
Eps=2.19630
EpsInf=2.13189
surfacetensionatinterface=27.49
alpha=1.2
 
--Link1--
%nprocshared=8
%mem=23GB
%chk=I1a_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) nosymm

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


