20 lines
722 B
Plaintext
20 lines
722 B
Plaintext
%nproc=8
|
|
#p CCSD(T)/cc-pvdz pop=full unit=au
|
|
|
|
pyridine
|
|
|
|
0 1
|
|
C 0.00000000 0.00000000 -2.66451139
|
|
C 0.00000000 2.25494985 -1.32069889
|
|
C 0.00000000 -2.25494985 -1.32069889
|
|
C 0.00000000 2.15398594 1.30669632
|
|
C 0.00000000 -2.15398594 1.30669632
|
|
N 0.00000000 0.00000000 2.62778932
|
|
H 0.00000000 0.00000000 -4.70641516
|
|
H 0.00000000 4.05768507 -2.27625442
|
|
H 0.00000000 -4.05768507 -2.27625442
|
|
H 0.00000000 3.88059079 2.40341581
|
|
H 0.00000000 -3.88059079 2.40341581
|
|
|
|
|