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- #hf/6-31g** opt=modredundant
- OPT
- 1 1
- O 0.086655 0.133386 -0.150088
- O -1.636963 0.213966 -1.809353
- H -0.149749 0.260762 0.763793
- H 0.802607 -0.484925 -0.261350
- H -0.423645 0.140377 -0.629197
- H -2.313930 -0.430164 -1.970372
- H -1.720592 0.938467 -2.416119
- B 1 5 S 8 0.1
- 1 2 F
- NONVDW
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