1 2 3 4 5 6 7 8 9 10 11 12 13
|
external=I:\PM7.txt vectors open(1,6) symmetry meci
ReF6 2A1g (6s(1)6p(0)5d(0))
H=70.00 HR=guess ROOT=1,2,A1g hwt=20 noscale
F 0.00000000 +0 0.0000000 +0 0.0000000 +0 -0.6055
Re 1.85260750 +1 0.0000000 +0 0.0000000 +0 1 0 0 0.0000
F 1.85260750 +0 90.0000000 +0 0.0000000 +0 2 1 0 -0.6055
F 1.85260750 +0 90.0000000 +0 180.0000000 +0 2 3 1 -0.6055
F 1.85260750 +0 90.0000000 +0 180.0000000 +0 2 4 3 -0.6055
F 1.85260750 +0 90.0000000 +0 90.0000000 +0 2 3 4 -0.6055
F 1.85260750 +0 90.0000000 +0 -90.0000000 +0 2 3 4 -0.6055
2 1 3 4 5 6 7
|