2020-11-04 09:24:53 +01:00
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%nproc=8
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2020-11-06 00:00:20 +01:00
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%mem=120gb
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2020-11-04 09:24:53 +01:00
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#p MP5/cc-pvdz pop=full unit=au
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triazine
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0 1
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C 0.00000000 -2.11414732 -1.22060353
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C 0.00000000 0.00000000 2.44120705
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C 0.00000000 2.11414732 -1.22060353
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N 0.00000000 -2.24624733 1.29687150
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N 0.00000000 2.24624733 1.29687150
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N 0.00000000 0.00000000 -2.59374300
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H 0.00000000 3.88296710 -2.24183210
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H 0.00000000 -3.88296710 -2.24183210
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H 0.00000000 0.00000000 4.48366420
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