19 lines
664 B
Plaintext
19 lines
664 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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pyrimidine
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0 1
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C 0.00000000 0.00000000 2.41518350
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C 0.00000000 -0.00000000 -2.60410885
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C 0.00000000 2.23272561 -1.22869402
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C 0.00000000 -2.23272561 -1.22869402
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N 0.00000000 2.26214196 1.29619742
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N 0.00000000 -2.26214196 1.29619742
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H 0.00000000 0.00000000 4.45780256
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H 0.00000000 0.00000000 -4.64120942
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H 0.00000000 4.05149341 -2.16351748
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H 0.00000000 -4.05149341 -2.16351748
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