*************************************************************************
* Cite this work as: MOMIX Program, Revision 4.3, *
* S.I.Gorelsky, A.B.P.Lever, York University, ONT, Canada, June 2000 *
*************************************************************************
The file oo1.mix was created on 06-28-2000 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: 43.07 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: 56.51 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: 39.43 a.u.
-------------------------------------------------------
Alpha Orbitals
MO Number Eigenvalue, eV Contribution, %
Symmetry Subunit: 1 2 3
---------------------------------------------------------------------------
81 -0.26 B2 21.6 -2.4 80.9
80 -0.52 A1 20.8 -0.8 80.1
79 -0.82 B1 17.3 -0.6 83.3
78 -1.06 A1 16.6 2.0 81.4
77 -1.7 B2 0.20 -0.2 100
76 -2 B1 7.50 3.1 89.3
75 -2.68 A2 0.80 99.2 0.0
74 -2.89 B1 -0.20 99.7 0.6
73 -3.32 B2 74.3 13.1 12.6
72 -3.48 A1 73.9 4.8 21.3
71 -3.7 A1 77.6 -10.2 32.6
--- occupied - virtual orbital gap ---
70 -8.11 B1 21.7 77.1 1.2
69 -8.63 A1 85.3 12.0 2.7
68 -8.68 A2 73.3 23.5 3.2
67 -9.31 B1 70.4 27.0 2.6
66 -9.56 A2 19.0 80.2 0.8
65 -10.91 A1 13.0 84.8 2.3
64 -11.64 B2 3.9 83.1 13.0
63 -11.83 B1 3.1 91.9 5.0
62 -12.84 A1 1.0 90.0 9.0
61 -12.87 B1 -0.4 7.20 93.2
60 -13.04 B2 0.7 95.9 3.4
-------------------------
1 3600.018
TH: 3600
2 11999.84
TH: 12000
3 8000.018
TH: 8000
-------------------------
Beta Orbitals
MO Number Eigenvalue, eV Contribution, %
Symmetry Subunit: 1 2 3
---------------------------------------------------------------------------
81 -0.25 B2 21.1 -2.3 81.3
80 -0.51 A1 20.8 -1 80.2
79 -0.8 B1 16.7 0.3 83
78 -1.06 A1 16.4 1.9 81.7
77 -1.69 B2 0.4 -0.1 99.7
76 -1.98 B1 7.5 3.4 89.1
75 -2.14 A2 1.1 99 0.0
74 -2.58 B1 0.0 98.8 1.2
73 -3.24 B2 73.7 13.5 12.8
72 -3.42 A1 73.8 5 21.2
71 -3.69 A1 77.2 -10.1 32.8
70 -6.22 B1 16.1 82.6 1.3
--- occupied - virtual orbital gap ---
69 -8.49 A2 61.8 35.4 2.9
68 -8.54 A1 84.3 12.9 2.7
67 -8.71 B1 74.9 22.5 2.7
66 -9.39 A2 29.2 69.5 1.2
65 -10.79 A1 14.1 83.7 2.2
64 -11.37 B1 4.7 92.1 3.2
63 -11.5 B2 4.5 83.7 11.8
62 -12.34 A2 4.3 94.4 1.3
61 -12.79 A1 1 91.1 7.9
60 -12.84 B1 -0.5 7.8 92.8
-------------------------
1 3600.059
TH: 3600
2 11999.85
TH: 12000
3 7999.967
TH: 8000
-------------------------
OVERLAP POPULATIONS c(n,i)*c(n,j)*S(i,j)
Alpha Orbitals
MO Number Eigenvalue, eV Contribution
Symmetry Subunit: 1 2 3
---------------------------------------------------------------------------
81 -0.26 B2 -0.28 -5.06 -4.73
80 -0.52 A1 -0.44 -0.56 -5.42
79 -0.82 B1 -0.14 -0.04 -5.42
78 -1.06 A1 -0.19 -0.61 -4.23
77 -1.7 B2 -0.1 -0.11 -4.53
76 -2 B1 -0.09 0.0 -4.38
75 -2.68 A2 -0.01 -0.55 -0.01
74 -2.89 B1 -0.01 -0.56 -0.03
73 -3.32 B2 -0.35 -0.32 -0.23
72 -3.48 A1 -0.38 -0.04 -0.34
71 -3.7 A1 -2.84 -0.83 -1.09
--- occupied - virtual orbital gap ---
70 -8.11 B1 -0.05 0.12 -0.02
69 -8.63 A1 -0.15 0.0 -0.02
68 -8.68 A2 -0.12 0.05 -0.03
67 -9.31 B1 -0.1 0.08 -0.02
66 -9.56 A2 -0.01 0.3 0.0
65 -10.91 A1 -0.02 0.17 0.0
64 -11.64 B2 -0.02 0.16 0.03
63 -11.83 B1 0.0 0.42 0.0
62 -12.84 A1 -0.01 0.32 0.02
61 -12.87 B1 -0.06 0.04 0.27
60 -13.04 B2 0.0 0.32 0.01
Beta Orbitals
MO Number Eigenvalue, eV Contribution
Symmetry Subunit: 1 2 3
---------------------------------------------------------------------------
81 -0.25 B2 21.1 -2.3 81.3
80 -0.51 A1 20.8 -1 80.2
79 -0.8 B1 16.7 0.3 83
78 -1.06 A1 16.4 1.9 81.7
77 -1.69 B2 0.4 -0.1 99.7
76 -1.98 B1 7.5 3.4 89.1
75 -2.14 A2 1.1 99 0.0
74 -2.58 B1 0.0 98.8 1.2
73 -3.24 B2 73.7 13.5 12.8
72 -3.42 A1 73.8 5 21.2
71 -3.69 A1 77.2 -10.1 32.8
70 -6.22 B1 16.1 82.6 1.3
--- occupied - virtual orbital gap ---
69 -8.49 A2 61.8 35.4 2.9
68 -8.54 A1 84.3 12.9 2.7
67 -8.71 B1 74.9 22.5 2.7
66 -9.39 A2 29.2 69.5 1.2
65 -10.79 A1 14.1 83.7 2.2
64 -11.37 B1 4.7 92.1 3.2
63 -11.5 B2 4.5 83.7 11.8
62 -12.34 A2 4.3 94.4 1.3
61 -12.79 A1 1 91.1 7.9
60 -12.84 B1 -0.5 7.8 92.8
Number of alpha electrons is 70
Number of beta electrons is 69
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%.
----------------------------------------------------------------------
R.S.Mulliken, J. Chem. Phys. 23, 1833-1840 (1955)