Energies, Symmetries and percent contributions to frontier orbitals of [Ru(NH3)4(Cat)]

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*              Cite this work as: MOMIX Program, Revision 4.3,          *
*  S.I.Gorelsky, A.B.P.Lever, York University, ONT, Canada, June 2000   *
*************************************************************************
The file oo0.mix was created on 06-27-2000 from the Gaussian 98 output.

Number of Subunits  3 
-------------------------------------------------------
Subunit 1 is (Ru atom) Orbitals:  1  2  3  4  5  6  7  8  9  10  11  12  13  14  15  16  17  18  19  20  21  22  23  24  25  26  27  28  29  30  31  32  33  34  35  36 
Total number of centers in the subunit:  36 
Gross electron population:  43.17 a.u.
-------------------------------------------------------
Subunit 2 is (Cat ligand) Orbitals:  37  38  39  40  41  42  43  44  45  46  47  48  49  50  51  52  53  54  55  56  57  58  59  60  61  62  63  64  121  122  123  124  125  126  127  128  129  130  131  132  133  134  135  136  137  138  139  140  141  142  143  144  145  146  147  148  149  150  151  152  153  154  155  156  157  158  159  160  161  162  163  164  165  166  167  168  169  170  171  172  173  174  175  176  177  178  179  180  181  182  183  184  185  186  187  188  189  190  191  192  193  194  195  196  197  198  199  200  201  202  203  204  229  230  231  232  233  234  235  236 
Total number of centers in the subunit:  120 
Gross electron population:  57.19 a.u.
-------------------------------------------------------
Subunit 3 is (NH3 ligands) Orbitals:  65  66  67  68  69  70  71  72  73  74  75  76  77  78  79  80  81  82  83  84  85  86  87  88  89  90  91  92  93  94  95  96  97  98  99  100  101  102  103  104  105  106  107  108  109  110  111  112  113  114  115  116  117  118  119  120  205  206  207  208  209  210  211  212  213  214  215  216  217  218  219  220  221  222  223  224  225  226  227  228 
Total number of centers in the subunit:  80 
Gross electron population:  39.64 a.u.
-------------------------------------------------------

MO Number   Eigenvalue, eV    Contribution, %
                        Symmetry Subunit:  1             2             3            
---------------------------------------------------------------------------
 81            3.48         A2             5             0.1           95           
 80            3.32         A1             23.5         -1.8           78.3         
 79            3.04         B1             11.5          0.9           87.6         
 78            2.62         A1             10.7          2.8           86.5         
 77            1.97         A2             0.9           99.2         -0.1          
 76            1.89         B2             14            3.7           82.3         
 75            1.77         B1             6.6           3.4           90           
 74            1.5          B1            -0.2           97.9          2.3          
 73            1.12         B2             55.2          11.7          33.1         
 72            0.96         A1             72.2          5.2           22.6         
 71           -0.15         A1             84.8         -10.1          25.3         
--- occupied - virtual orbital gap ---
 70           -3.35         B1             23.2          74.9          1.9          
 69           -4            A1             86.7          10.5          2.8          
 68           -4            A2             67.2          29.4          3.4          
 67           -4.51         B1             68.6          28.2          3.1          
 66           -4.98         A2             23.3          75.8          1            
 65           -6.15         A1             13.5          84.6          1.9          
 64           -6.89         B2             8.1           84.1          7.8          
 63           -7.1          B1             3.5           92.9          3.6          
 62           -7.72         A2             5.1           92.9          2            
 61           -8.34         A1             1.1           93.1          5.8          
 60           -8.46         B2             1.2           98.3          0.5          
 -------------------------
     1         3599.978 
 TH:           3600 
     2         12000 
 TH:           12000 
     3         8000.017 
 TH:           8000 
 -------------------------

OVERLAP POPULATIONS c(n,i)*c(n,j)*S(i,j)

MO Number   Eigenvalue, eV    Contribution
                        Symmetry Subunit:  1             2             3            
---------------------------------------------------------------------------
 81            3.48         A2            -0.12         -0.01         -7.26         
 80            3.32         A1            -0.5          -1.35         -5.67         
 79            3.04         B1            -0.1          -0.05         -5.84         
 78            2.62         A1            -0.19         -0.55         -4.41         
 77            1.97         A2            -0.01         -0.7          -0.01         
 76            1.89         B2            -0.29         -0.19         -3.82         
 75            1.77         B1            -0.23          0.0          -4.76         
 74            1.5          B1            -0.03         -0.66         -0.14         
 73            1.12         B2            -0.23         -0.36         -1.35         
 72            0.96         A1            -0.34         -0.04         -0.67         
 71           -0.15         A1            -3.79         -1.05         -1.04         
--- occupied - virtual orbital gap ---
 70           -3.35         B1            -0.05          0.13         -0.05         
 69           -4            A1            -0.16          0.0          -0.03         
 68           -4            A2            -0.12          0.07         -0.04         
 67           -4.51         B1            -0.09          0.09         -0.03         
 66           -4.98         A2            -0.01          0.29         -0.01         
 65           -6.15         A1            -0.03          0.15          0.0          
 64           -6.89         B2            -0.02          0.17          0.01         
 63           -7.1          B1             0.01          0.43         -0.01         
 62           -7.72         A2             0.01          0.36         -0.01         
 61           -8.34         A1            -0.01          0.33          0.01         
 60           -8.46         B2             0.01          0.32          0.0          

Number of alpha electrons is  70 
Number of beta  electrons is  70 

Mulliken POPULATION ANALYSIS (MPA)
One of the unpleasant features of MPA is that the gross orbital population
could have a value less than zero or greater than 100%.
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R.S.Mulliken, J. Chem. Phys. 23, 1833-1840 (1955)