21 lines
781 B
Plaintext
21 lines
781 B
Plaintext
|
%nproc=8
|
||
|
|
#p CCSD(T)/cc-pvdz pop=full unit=au
|
||
|
|
|
||
|
|
benzene
|
||
|
|
|
||
|
|
0 1
|
||
|
|
C 0.00000000 2.63144965 0.00000000
|
||
|
|
C -2.27890225 1.31572483 0.00000000
|
||
|
|
C -2.27890225 -1.31572483 0.00000000
|
||
|
|
C 0.00000000 -2.63144965 0.00000000
|
||
|
|
C 2.27890225 -1.31572483 0.00000000
|
||
|
|
C 2.27890225 1.31572483 0.00000000
|
||
|
|
H -4.04725813 2.33668557 0.00000000
|
||
|
|
H -4.04725813 -2.33668557 0.00000000
|
||
|
|
H -0.00000000 -4.67337115 0.00000000
|
||
|
|
H 4.04725813 -2.33668557 0.00000000
|
||
|
|
H 4.04725813 2.33668557 0.00000000
|
||
|
|
H 0.00000000 4.67337115 0.00000000
|
||
|
|
|
||
|
|
|