19 lines
662 B
Plaintext
19 lines
662 B
Plaintext
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%nproc=8
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#p CCSD(T)/cc-pvdz pop=full unit=au
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pyrazine
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0 1
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C 0.00000000 2.13188686 1.31510863
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C 0.00000000 -2.13188686 1.31510863
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C 0.00000000 2.13188686 -1.31510863
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C 0.00000000 -2.13188686 -1.31510863
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N 0.00000000 0.00000000 2.66620111
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N 0.00000000 0.00000000 -2.66620111
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H 0.00000000 3.88751412 2.35234226
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H 0.00000000 -3.88751412 2.35234226
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H 0.00000000 3.88751412 -2.35234226
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H 0.00000000 -3.88751412 -2.35234226
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