Supplementary material for González-Luque (2000) Proc. Natl. Acad. Sci. USA 97 (17), 9379-9384.
Table 2.
Distribution of the total CASSCF natural bond orbital (NBO) charges along the molecular backbone of the planar FC structure and planar SP structure of model 1 (basis set 6-31G*) Planar FC StructureC9 | C8 | C7 | C6 | C5 | C4 | C3 | C2 | C1 | N | |
S0 | .08 | -.03 | .07 | -.04 | .11 | -.04 | .21 | -.12 | .52 | .25 |
S1 | .23 | .01 | .17 | .14 | .01 | .12 | -.01 | -.05 | .30 | .07 |
S2 | .11 | -.03 | .07 | .0 | .11 | .05 | .05 | .08 | .34 | .23 |
C9 | C8 | C7 | C6 | C5 | C4 | C3 | C2 | C1 | N | |
S0 | .12 | -.04 | .11 | -.03 | .12 | -.01 | .18 | -.09 | .45 | .20 |
S1 | .23 | -.05 | .22 | -.03 | .12 | .02 | .02 | .01 | .31 | .14 |
S2 | .10 | -.03 | .06 | .01 | .09 | .06 | .04 | .08 | .34 | .23 |
C9 | C8 | C7 | C6 | C5 | C4 | C3 | C2 | C1 | N | |
S0 | .12 | -.04 | .11 | -.02 | .12 | .01 | .15 | -.08 | .45 | .20 |
S1 | .23 | -.05 | .22 | -.03 | .13 | .03 | .02 | .01 | .31 | .14 |
Single-root CASSCF has been used for all states.