18 lines
603 B
Plaintext
18 lines
603 B
Plaintext
%nproc=8
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#p CCSD(T)/cc-pvdz pop=full unit=au
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imidazole
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0 1
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C 0.41662795 2.06006259 0.00000000
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C -1.52618386 -1.62343163 0.00000000
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C 1.04160471 -1.93007427 0.00000000
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N -1.90345764 0.94914956 0.00000000
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N 2.24215443 0.38083431 0.00000000
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H 0.65501634 4.07748278 0.00000000
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H -3.57500545 1.84103166 0.00000000
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H -3.06363894 -2.94559167 0.00000000
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H 2.08673940 -3.67001102 0.00000000
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