1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32
|
Benzene
Molecular
Geometry
12
C 1.236700 -0.644200 -0.035000
C 1.175700 0.749200 -0.043100
C -0.060900 1.393500 -0.008200
C -1.236600 0.644200 0.035000
C -1.175700 -0.749200 0.043200
C 0.060900 -1.393500 0.008200
H 2.200100 -1.146100 -0.062200
H 2.091700 1.333000 -0.076800
H -0.108400 2.479100 -0.014500
H -2.200100 1.146100 0.062300
H -2.091700 -1.333000 0.076800
H 0.108400 -2.479100 0.014500
charge
0
Print
net charges
overlap
hamiltonian
end_print
|