18 lines
595 B
Plaintext
18 lines
595 B
Plaintext
%nproc=8
|
|
#p MP5/cc-pvdz pop=full unit=au
|
|
|
|
furan
|
|
|
|
0 1
|
|
C 0.00000000 2.06365826 -0.60051250
|
|
C 0.00000000 -2.06365826 -0.60051250
|
|
C 0.00000000 1.35348578 1.86336416
|
|
C 0.00000000 -1.35348578 1.86336416
|
|
O 0.00000000 0.00000000 -2.13945332
|
|
H 0.00000000 3.86337287 -1.53765695
|
|
H 0.00000000 -3.86337287 -1.53765695
|
|
H 0.00000000 2.59168789 3.47168051
|
|
H 0.00000000 -2.59168789 3.47168051
|
|
|
|
|