Bernhard Dick
bernhard.dick@chemie.uni-regensburg.de
best regards,
Bernhard
$DATA
biphenyl - all atoms
Cn 2
CARBON 6.0 0.000000000 0.000000000 -3.572765781
CARBON 6.0 -0.916166015 0.789265422 -2.874601781
CARBON 6.0 0.916166015 -0.789265422 -2.874601781
HYDROGEN 1.0 -1.628946079 1.403316421 -3.417774781
HYDROGEN 1.0 1.628946079 -1.403316421 -3.417774781
CARBON 6.0 -0.916166015 0.789265422 -1.478271781
CARBON 6.0 0.916166015 -0.789265422 -1.478271781
HYDROGEN 1.0 -1.628946079 1.403316421 -0.935098781
HYDROGEN 1.0 1.628946079 -1.403316421 -0.935098781
CARBON 6.0 0.000000000 0.000000000 -0.780107781
HYDROGEN 1.0 0.000000000 0.000000000 -4.659112781
CARBON 6.0 0.000000000 0.000000000 0.759892219
CARBON 6.0 -1.183991666 0.224669712 1.482400783
CARBON 6.0 1.183991666 -0.224669712 1.482400783
CARBON 6.0 -1.184309844 0.224730088 2.876252941
CARBON 6.0 1.184309844 -0.224730088 2.876252941
CARBON 6.0 0.000000000 0.000000000 3.579900516
HYDROGEN 1.0 -2.110672046 0.400513022 0.944993107
HYDROGEN 1.0 2.110672046 -0.400513022 0.944993107
HYDROGEN 1.0 -2.111861534 0.400738735 3.413538617
HYDROGEN 1.0 2.111861534 -0.400738735 3.413538617
HYDROGEN 1.0 0.000000000 0.000000000 4.665900861
$END