! CF3CCl3 = 113a, r(Cl-Cl) evaluation by 35Cl substitution of 3x37Cl species ! ! coordinates of 35Cl2 and 35Cl3 given by -sin(30) * 35Cl1 ! and +-cos(30) * 35Cl1 ! 3 Cl1 0.93242 0.00161 1.66981 0.00090 0.00000 0.00000 Cl2 0.93242 0.00161 -0.83491 0.00045 1.44610 0.00078 Cl3 0.93242 0.00161 -0.83491 0.00045 -1.44610 0.00078 ! 1 1 2 1 1 3 1 2 3 end ____________________________________________________________________________ | | | E V A L - Internals and their errors from Cartesians | |____________________________________________________________________________| version 19.VI.2017 Zbigniew KISIEL Available evaluations: D= 1,i,j P = -1,i,j,k,l A(L,L)= -4,i,j,k,l A= 2,i,j,k A(P,P)= -2,i,j,k,l,m,n D(P,p)= -5,i,j,k,l T= 3,i,j,k,l A(P,L)= -3,i,j,k,l,m D(L,p)= -6,i,j,k File name containing data: cl1_3x37.eva ! CF3CCl3 = 113a, r(Cl-Cl) evaluation by 35Cl substitution of 3x37Cl species ! ! coordinates of 35Cl2 and 35Cl3 given by -sin(30) * 35Cl1 ! and +-cos(30) * 35Cl1 ! Cl1 0.93242 0.00161 1.66981 0.00090 0.00000 0.00000 Cl2 0.93242 0.00161 -0.83491 0.00045 1.44610 0.00078 Cl3 0.93242 0.00161 -0.83491 0.00045 -1.44610 0.00078 ! Cl1 Cl2 = 2.89220 +- 0.00095 Cl1 Cl3 = 2.89220 +- 0.00095 Cl2 Cl3 = 2.89220 +- 0.00110 Output written to: cl1_3x37.eva.out