18 lines
603 B
Plaintext
18 lines
603 B
Plaintext
|
%nproc=8
|
||
|
|
#p CCSD(T)/cc-pvdz pop=full unit=au
|
||
|
|
|
||
|
|
imidazole
|
||
|
|
|
||
|
|
0 1
|
||
|
|
C 0.41662795 2.06006259 0.00000000
|
||
|
|
C -1.52618386 -1.62343163 0.00000000
|
||
|
|
C 1.04160471 -1.93007427 0.00000000
|
||
|
|
N -1.90345764 0.94914956 0.00000000
|
||
|
|
N 2.24215443 0.38083431 0.00000000
|
||
|
|
H 0.65501634 4.07748278 0.00000000
|
||
|
|
H -3.57500545 1.84103166 0.00000000
|
||
|
|
H -3.06363894 -2.94559167 0.00000000
|
||
|
|
H 2.08673940 -3.67001102 0.00000000
|
||
|
|
|
||
|
|
|