mirror of https://github.com/pfloos/quack
20 lines
829 B
Plaintext
20 lines
829 B
Plaintext
4
|
|
Acetylene,^1\Sigma_g,CC3,aug-cc-pVTZ
|
|
C 0.00000000 0.00000000 0.60351788
|
|
C 0.00000000 0.00000000 -0.60351788
|
|
H 0.00000000 0.00000000 1.66166429
|
|
H 0.00000000 0.00000000 -1.66166429
|
|
|
|
4
|
|
Acetylene,^1A_u,CC3,aug-cc-pVTZ
|
|
C 0.68564316 0.00000000 -0.00976886
|
|
C -0.68564316 0.00000000 0.00976886
|
|
H 1.28028433 0.00000000 0.90426692
|
|
H -1.28028433 0.00000000 -0.90426692
|
|
|
|
4
|
|
Acetylene,^1A_2,CC3,aug-cc-pVTZ
|
|
C 0.00000000 0.67117931 -0.06205209
|
|
C 0.00000000 -0.67117931 -0.06205209
|
|
H 0.00000000 1.41439715 0.73888624
|
|
H 0.00000000 -1.41439715 0.73888624 |