[molpro-user] orbital coefficients!

[Wang Mingwei]

Hi everyone,

I am confused with the electron orbitals coefficients of a rohf result. I 
don't know what do these coefficients mean? I attach the output file.
the following input file:
 memory,100,m
 gprint,orbital,basis
 geomtyp=xyz
 geometry={
 z;
 11
 This is geometry input for Ti2Cl9 with an xyz file
 Ti       0.000   0.000  -1.608
 Ti       0.000   0.000   1.608
 Cl      -0.295   1.881   0.000
 Cl       1.777  -0.685   0.000
 Cl      -1.481  -1.196   0.000
 Cl       0.317  -2.021  -2.791
 Cl      -1.909   0.736  -2.791
 Cl       1.592   1.285  -2.791
 Cl      -1.909   0.736   2.791
 Cl       0.317  -2.021   2.791
 Cl       1.592   1.285   2.791
 }

 basis
 Ti=ecp1
 Cl=STO-3G
 end
  
 rhf,occ,53,38;
 wf,164,1,2
 orbprint,10;

***********************
Mingwei Wang
College of Chemistry and Molecular Engineering
Peking University
Beijing, P. R. China
***********************
mingwei at hpsv.pku.edu.cn

-------------- next part --------------

 ELECTRON ORBITALS
 =================
   Orb  Occ    Energy  Couls-En    Coefficients

                                   1 1s      1 2pz     1 2px     1 2py     1 3d1+    1 3d1-    1 3d0     1 3d2-    1 3d2+    2 2pz 
                                   2 2pz     3 2pz     3 2pz     4 2pz     4 2pz     5 1s      5 1s      5 1s      5 2pz     5 2px 
                                   5 2py     5 2pz     5 2px     5 2py     6 1s      6 1s      6 1s      6 2pz     6 2px     6 2py 
                                   6 2pz     6 2px     6 2py     7 1s      7 1s      7 1s      7 2pz     7 2px     7 2py     7 2pz
                                   7 2px     7 2py
  40.2   0     0.6523  -22.8246 -0.000016  0.000830 -1.932137 -0.037311 -0.091990 -0.001919  0.001314  0.036016 -0.017211 -0.013112
                                 0.058501  0.089293 -0.398760 -0.076223  0.340306  0.002829 -0.005277  0.082010 -0.004471 -0.078696
                                -0.012405  0.020939  0.341174  0.055868 -0.019139  0.035622 -0.555910  0.029715 -0.010586 -0.028335
                                -0.139774  0.032955  0.128048  0.016360 -0.030468  0.474995 -0.025514 -0.030661  0.038408  0.119881
                                 0.123827 -0.174230

  41.2   0     0.6542  -22.9542 -0.000192  0.001349 -0.036978  1.912627 -0.001478  0.086871  0.002773 -0.044569 -0.092493 -0.098403
                                 0.438067  0.037397 -0.166667  0.060787 -0.270835  0.019973 -0.037097  0.581102 -0.028348  0.010957
                                 0.003190  0.135085 -0.049746  0.000961 -0.007574  0.014042 -0.220681  0.010554  0.027155  0.071869
                                -0.050514 -0.122886 -0.309252 -0.012305  0.022823 -0.358387  0.017222 -0.040534  0.051635 -0.082337
                                 0.182687 -0.217835

  42.2   0     1.1352  -24.8560 -3.525617 -1.973952 -0.000084  0.000310  0.000766 -0.001483 -0.161284 -0.000118  0.000611  0.085616
                                -0.406896  0.085141 -0.405079  0.085311 -0.405793  0.011077 -0.026119  0.267425 -0.064222  0.006834
                                -0.043563  0.302100 -0.032781  0.208973  0.011032 -0.026014  0.266425 -0.063937 -0.040881  0.015772
                                 0.301014  0.196282 -0.075730  0.011046 -0.026046  0.266732 -0.064027  0.034162  0.027582  0.301360
                                -0.163975 -0.132400