Appendixvalues used in this study. For computational efficiency, these were calculated using the LEMAO-4G representation.Previous work has shown such r's to be systematically close to the 6-Gaussian valuesg The r's for all nonequivalent atoms (with the exception that hydrogen atoms attached to the same heavy atom are given the same r) were varied in steps of 0.01 until the total energy was minimized. Two to three optimization cycles on the complete set result in {'s accurate to 0.003 or better. Final runs were then made with the LEMAO-6G basis using these r values.press.Table V reports the optimum valence shell (9) W.

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