View source for Rep:Mod:JLS-draft

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! colspan="2" style="background: #E6CCFF;" align="center" width=300px |Table 1. BH<sub>3</sub> optimised with 3-21G
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| colspan="2" style="text-align: center;"|[[File:Lsbh3pic.png|200px]]
<center><jmol>
<jmolAppletButton>
<uploadedFileContents>Lsbh3optjmol.mol</uploadedFileContents>
<text>Jmol</text>
</jmolAppletButton>
</jmol>
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! colspan="2" align="center"|[[Media:LSBH3OPT.LOG|Link to log file]]
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! style="text-align: left;"|File type
| style="text-align: right;"|.log
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! style="text-align: left;"|Calculation Type
| style="text-align: right;"|FOPT
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! style="text-align: left;"|Calculation Method
| style="text-align: right;"|RB3LYP
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! style="text-align: left;"|Basis Set
| style="text-align: right;"|3-21G
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! style="text-align: left;"|Final Energy/ a.u.
| style="text-align: right;"|-26.46226429
|-
! style="text-align: left;"|Gradient
| style="text-align: right;"|0.00008851
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! style="text-align: left;"|Dipole Moment/ Debye
| style="text-align: right;"|0.00
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! style="text-align: left;"|Point Group
| style="text-align: right;"|C<sub>S</sub>
|-
! style="text-align: left;"|Calculation time/ sec
| style="text-align: right;"|19.0
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|valign="top"|<br>

<pre>
 Item               Value     Threshold  Converged?
 Maximum Force            0.000220     0.000450     YES
 RMS     Force            0.000106     0.000300     YES
 Maximum Displacement     0.000940     0.001800     YES
 RMS     Displacement     0.000447     0.001200     YES
 Predicted change in Energy=-1.672478D-07
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1948         -DE/DX =   -0.0002              !
 ! R2    R(1,3)                  1.1947         -DE/DX =   -0.0002              !
 ! R3    R(1,4)                  1.1944         -DE/DX =   -0.0001              !
 ! A1    A(2,1,3)              120.0157         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              119.986          -DE/DX =    0.0                 !
 ! A3    A(3,1,4)              119.9983         -DE/DX =    0.0                 !
 ! D1    D(2,1,4,3)            180.0            -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
</pre>
<br clear=all>

optimised:
bond length
1.19

120.0

should still have D3h symmetry upto about 3dp in the bond distances and 1dp in the angles! You can check this by using the inquiry button on selecting the bonds and angles.
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