Hello,

 

I'm using isosurface to display MOs and want to reproduce something like the top left echoed info from the MO command.  The Jmol docs note that auxiliaryInfo.MO_ENERGY has the needed MO energy and I can see that it does by running this:

 

print getProperty("auxiliaryInfo.models[1.1].MO_ENERGY[0]")          // the [0] is irrelevant

 

However, the output is not a single value.  Rather, I get a dump of the complete auxiliaryInfo data.  Some of it looks like this:

 

Energy : -111.22545
EnergyString : -111.2254488670
dipole : {-0.0 0.0 0.125613}
fileName : c:/compchem/co/co114.5.out
fileType : gamessus
initialAtomCount : 2
initialBondCount : 0
moData :
calculationType :  3-STOG RHF ENERGY
energyUnits :  a.u.
gaussians :

          //  values deleted for readability //


mos :
coefficients :
    4.2200004E-4
    -0.008318
    0.0
    0.0
    -0.0071509997
    0.994183
    0.027348999
    0.0
    0.0
    -0.006559

energy :    -20.4158
symmetry :    A

How do I grab the "energy:" value for this and other MOs?

 

Thanks,

George