TABLE II.
ab initio | A1 | P1 | g03 | |||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|
Ctr. Coord. | X | Y | Z | X | Y | Z | X | Y | Z | X | Y | Z |
(.1,.0,.0) | 191.615 | 0.000 | 0.000 | 191.810 | 0.000 | 0.00019 | 1.702 | 0.000 | 0.000 | 191.620 | 0.000 | 0.000 |
(.0,.1,.0) | −0.227 | 191.831 | 0.000 | −0.312 | 191.960 | 0.000 | −0.251 | 191.857 | 0.000 | −0.225 | 191.836 | 0.000 |
(.0,.0,.1) | −0.231 | 0.000 | 192.317 | −0.313 | 0.000 | 192.452 | −0.255 | 0.000 | 192.340 | −0.228 | 0.000 | 191.316 |
(.0,.0,.2) | −0.284 | 0.000 | 41.836 | −0.279 | 0.000 | 41.788 | −0.275 | 0.000 | 41.845 | −0.280 | 0.000 | 41.833 |
(.0,.0,.5) | −0.142 | 0.000 | 3.979 | −0.147 | 0.000 | 3.993 | −0.139 | 0.000 | 3.974 | −0.139 | 0.000 | 3.974 |
(.0,.0,.7) | −0.081 | 0.000 | 1.070 | −0.086 | 0.000 | 1.067 | −0.079 | 0.000 | 1.069 | −0.080 | 0.000 | 1.069 |
(.0,.0,1.0) | −0.043 | 0.000 | 0.119 | −0.043 | 0.000 | 0.121 | −0.043 | 0.000 | 0.121 | −0.042 | 0.000 | 0.121 |
(.0,.0,1.5) | −0.019 | 0.000 | −0.035 | −0.019 | 0.000 | −0.033 | −0.019 | 0.000 | −0.033 | −0.019 | 0.000 | −0.034 |
(.0,.0,2.0) | −0.010 | 0.000 | −0.021 | −0.010 | 0.000 | −0.021 | −0.010 | 0.000 | −0.020 | −0.010 | 0.000 | −0.021 |
(.0,.0,3.0) | −0.004 | 0.000 | −0.005 | −0.003 | 0.000 | −0.005 | −0.003 | 0.000 | −0.005 | −0.003 | 0.000 | −0.005 |