CF3CCl3 = HCFC113a, r_0 fit ! ! Starting values from MP2/aug-cc-pVTZ calculation ! Value of the fixed r(CC) bond length estimated as 1.5601 ! 9 1 0 0 0 .000000 .000000 .000000 0.000001 2 1 0 0 1.000000 .000000 .000000 12.000000 3 2 1 0 1.5601 90.0000 0.000000 12.000000 4 3 2 1 1.76130 108.443 0.000000 34.968851 5 3 2 1 1.76130 108.443 120.000000 34.968851 6 3 2 1 1.76130 108.443 -120.000000 34.968851 7 2 3 4 1.33065 110.347 180.000000 18.998403 8 2 3 4 1.33065 110.347 60.000000 18.998403 9 2 3 4 1.33065 110.347 -60.000000 18.998403 ! !---------------------------------------------------------------------- ! Parameters for r_0 geometry !---------------------------------------------------------------------- NO OF PARAMETERS TO BE FITTED: 4 atom no., parameter no. 4 1 2 R(Cl4-C3) 5 6 R(Cl5-C3) R(Cl6-C3) atom no., parameter no. 4 2 2 A(Cl4-C3-C2) 5 6 atom no., parameter no. 7 1 2 R(F7-C2) 8 9 R(F8-C2), R(F9-C2) atom no., parameter no. 7 2 2 A(F7-C2-C3) 8 9 A(F8-C2-C3), A(F9-C2-C3) ! !----------------------------------------------------------------------- ! constants !----------------------------------------------------------------------- ! ! ++--++++++++++++++--------------++++++++++++++ ! NO OF CONSTANTS TO BE FITTED: 9 constant,species,value 1 1 1326.23 constant,species,value 2 1 1111.467709 parent 3x35Cl sym constant,species,value 1 2 1307.8855 constant,species,value 2 2 1106.662373 37Cl 2x35Cl asym constant,species,value 3 2 1093.811670 constant,species,value 1 3 1289.253 2x37Cl 35Cl asym constant,species,value 2 3 1096.164299 constant,species,value 3 3 1082.640590 constant,species,value 2 4 1078.891015 3x37 Cl sym ! ! 37Cl ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 4 4 36.965899 ! ! 2(37Cl) ! NO OF CHANGES FROM PARENT SP.: 2 atom no.,parameter no.,value 5 4 36.965899 atom no.,parameter no.,value 6 4 36.965899 ! ! 3(37Cl) ! NO OF CHANGES FROM PARENT SP.: 3 atom no.,parameter no.,value 4 4 36.965899 atom no.,parameter no.,value 5 4 36.965899 atom no.,parameter no.,value 6 4 36.965899 ! ! -------------------------------------------------------------------------------------