Fe(CO)4C2H4; planar ethylene ; ; ; Contributed by Udo Radius ; ; Molecular GEOMETRY Z Matrix 17 1 Fe 2 & 1 3. 3 & 1 1000.0 2 90. ;CO Liganden ;C1 4 C 1 1.75 3 90 2 90 5 O 4 1.16 1 180 2 180 ;C4 6 C 1 1.75 3 90 2 270 7 O 6 1.16 1 180 2 180 ;C3 8 C 1 1.75 3 120 2 0 9 O 8 1.16 1 180 2 180 ;C4 10 C 1 1.75 3 120 2 180 11 O 10 1.16 1 180 2 180 ;Ethylen 12 C 3 0.7077 1 90 2 0. 13 C 3 0.7077 1 90 2 180. ;Et-H 14 H 12 1.10 3 120. 1 90. 15 H 12 1.10 3 120. 1 270. 16 H 13 1.10 3 120. 1 90. 17 H 13 1.10 3 120. 1 270. ELECTRONS 60 SYMMETRY walsh 1 11 !4.0,2.0 PRINT distance ; This particular case exposes a bit of wrongness in bind ; I want the overlap population between the Fe and one of the ; carbons. Internally bind rearranges the atomic ordering ; to put the dummy atoms at the end. So, for the walsh printing ; option for the reduced overlap population matrix, we need ; to subtract 2 from the C atom's number. The story is similar ; for the next entry, where I've subtracted 2 from atoms 12 and 13 ; in order to get the C-C OP. reduced overlap population walsh atom 1 10 reduced overlap population walsh atom 10 11 charge matrix net charges end_print