;  A [Cp2Zr]2+ molecular complex.
;
;  Demonstrates Z matrix input and FMO analysis
;
;
;  Contributed by Udo Radius

[Cp2Zr]2+



Molecular


Geometry  Z Matrix
25
1 Zr
2 & 1 3.
3 & 1 3. 2 90.
4  & 1 2.20 2 90.001 3 0
5  C 4 1.20 1 90 3 180
6  C 4 1.20 1 90 5 72
7  C 4 1.20 1 90 5 144
8  C 4 1.20 1 90 5 216
9  C 4 1.20 1 90 5 288
10  H 5 1.10 4 180 1 90
11  H 6 1.10 4 180 1 90
12 H 7 1.10 4 180 1 90
13 H 8 1.10 4 180 1 90
14 H 9 1.10 4 180 1 90
;2.Cp
15  & 1 2.20 2 270.001 3 0
16  C 15 1.20 1 90 3 0
17  C 15 1.20 1 90 16 72
18  C 15 1.20 1 90 16 144
19  C 15 1.20 1 90 16 216
20  C 15 1.20 1 90 16 288
21  H 16 1.10 15 180 1 90
22  H 17 1.10 15 180 1 90
23 H 18 1.10 15 180 1 90
24 H 19 1.10 15 180 1 90
25 H 20 1.10 15 180 1 90



Electrons
52

Symmetry

FMO
2
48,4
2-25
1

Print
distance
wavefunction
net charges
charge matrix
overlap
overlap population
reduced overlap population
end_print