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Optimization of Cyclopropane, with HF 6-21G
Optimization completed.
-- Stationary point found.
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! Optimized Parameters !
! (Angstroms and Degrees) !
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! Name Definition Value Derivative Info. !
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! R1 R(1,2) 1.5053 -DE/DX = 0.0 !
! R2 R(1,3) 1.5053 -DE/DX = 0.0 !
! R3 R(1,4) 1.0729 -DE/DX = 0.0 !
! R4 R(1,5) 1.0729 -DE/DX = 0.0 !
! R5 R(2,3) 1.5053 -DE/DX = 0.0 !
! R6 R(2,6) 1.0729 -DE/DX = 0.0 !
! R7 R(2,7) 1.0729 -DE/DX = 0.0 !
! R8 R(3,8) 1.0729 -DE/DX = 0.0 !
! R9 R(3,9) 1.0729 -DE/DX = 0.0 !
! A1 A(2,1,4) 118.2878 -DE/DX = 0.0 !
! A2 A(2,1,5) 118.2878 -DE/DX = 0.0 !
! A3 A(3,1,4) 118.2888 -DE/DX = 0.0 !
! A4 A(3,1,5) 118.2888 -DE/DX = 0.0 !
! A5 A(4,1,5) 113.6468 -DE/DX = 0.0 !
! A6 A(1,2,6) 118.2886 -DE/DX = 0.0 !
! A7 A(1,2,7) 118.2886 -DE/DX = 0.0 !
! A8 A(3,2,6) 118.2878 -DE/DX = 0.0 !
! A9 A(3,2,7) 118.2878 -DE/DX = 0.0 !
! A10 A(6,2,7) 113.6468 -DE/DX = 0.0 !
! A11 A(1,3,8) 118.289 -DE/DX = 0.0 !
! A12 A(1,3,9) 118.289 -DE/DX = 0.0 !
! A13 A(2,3,8) 118.2877 -DE/DX = 0.0 !
! A14 A(2,3,9) 118.2877 -DE/DX = 0.0 !
! A15 A(8,3,9) 113.6467 -DE/DX = 0.0 !
! D1 D(4,1,2,6) 0.0013 -DE/DX = 0.0 !
! D2 D(4,1,2,7) -143.7947 -DE/DX = 0.0 !
! D3 D(5,1,2,6) 143.7947 -DE/DX = 0.0 !
! D4 D(5,1,2,7) -0.0013 -DE/DX = 0.0 !
! D5 D(4,1,3,8) 143.7969 -DE/DX = 0.0 !
! D6 D(4,1,3,9) -0.0002 -DE/DX = 0.0 !
! D7 D(5,1,3,8) 0.0002 -DE/DX = 0.0 !
! D8 D(5,1,3,9) -143.7969 -DE/DX = 0.0 !
! D9 D(6,2,3,8) -143.7931 -DE/DX = 0.0 !
! D10 D(6,2,3,9) -0.0004 -DE/DX = 0.0 !
! D11 D(7,2,3,8) 0.0004 -DE/DX = 0.0 !
! D12 D(7,2,3,9) 143.7931 -DE/DX = 0.0 !
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GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
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Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
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1 6 0 -1.762157 -0.361301 0.000000
2 6 0 -0.256826 -0.361203 0.000000
3 6 0 -1.009569 0.942405 0.000000
4 1 0 -2.270586 -0.654905 -0.898004
5 1 0 -2.270586 -0.654905 0.898004
6 1 0 0.251654 -0.654717 -0.898004
7 1 0 0.251654 -0.654717 0.898004
8 1 0 -1.009583 1.529520 0.898004
9 1 0 -1.009583 1.529520 -0.898004
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The optimization is successful, and I report here the expression of the spatial position of the atoms according to bond length, angle..., and below according to classic coordinates related to X,Y,Z axes.