mirror of
https://github.com/pfloos/quack
synced 2024-11-03 20:53:53 +01:00
16 lines
875 B
Plaintext
16 lines
875 B
Plaintext
|
14
|
||
|
|
Hexatriene,^1A_g,CC3,aug-cc-pVTZ
|
||
|
|
C 0.60339339 0.29949761 0.00000000
|
||
|
|
C -0.60339339 -0.29949761 0.00000000
|
||
|
|
C 1.86027300 -0.41756279 0.00000000
|
||
|
|
C -1.86027300 0.41756279 0.00000000
|
||
|
|
C 3.06217998 0.17861930 0.00000000
|
||
|
|
C -3.06217998 -0.17861930 0.00000000
|
||
|
|
H 0.65325904 1.38424312 0.00000000
|
||
|
|
H -0.65325904 -1.38424312 0.00000000
|
||
|
|
H 1.80329639 -1.50000213 0.00000000
|
||
|
|
H -1.80329639 1.50000213 0.00000000
|
||
|
|
H 3.14885369 1.25746431 0.00000000
|
||
|
|
H -3.14885369 -1.25746431 0.00000000
|
||
|
|
H 3.97661154 -0.39587705 0.00000000
|
||
|
|
H -3.97661154 0.39587705 0.00000000
|