20 lines
729 B
Plaintext
20 lines
729 B
Plaintext
%nproc=8
|
|
#p CCSD(T)/cc-pvdz pop=full unit=au
|
|
|
|
cyclopentadiene
|
|
|
|
0 1
|
|
C 0.00000000 0.00000000 -2.33113051
|
|
C 0.00000000 2.22209092 -0.56871188
|
|
C 0.00000000 -2.22209092 -0.56871188
|
|
C 0.00000000 1.38514451 1.83772922
|
|
C 0.00000000 -1.38514451 1.83772922
|
|
H 1.66130504 0.00000000 -3.56414299
|
|
H -1.66130504 0.00000000 -3.56414299
|
|
H 0.00000000 4.16550405 -1.18116624
|
|
H 0.00000000 -4.16550405 -1.18116624
|
|
H 0.00000000 2.54514584 3.51352303
|
|
H 0.00000000 -2.54514584 3.51352303
|
|
|
|
|