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Molecular Orbital Level
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0.0
eV
PM3 PRECISE VECTORS GEO-OK MMOK 5159.mop C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0682 C 1.3287169 1 0.000000 0 0.000000 0 1 0 0 -0.1732 C 1.4817293 1 124.244487 1 0.000000 0 2 1 0 0.4017 O 1.3692815 1 114.780846 1 -24.638503 1 3 2 1 -0.2687 O 1.2163417 1 126.232440 1 156.141853 1 3 2 1 -0.3773 C 1.4116924 1 118.474937 1 179.838083 1 4 3 2 0.0777 H 1.0867621 1 121.899433 1 -179.308207 1 1 2 3 0.0797 H 1.0870226 1 124.080644 1 0.803133 1 1 2 3 0.0915 H 1.0979768 1 121.576588 1 -0.624137 1 2 1 7 0.1221 H 1.0952167 1 111.667976 1 63.210165 1 6 4 3 0.0358 H 1.0952470 1 111.964737 1 -60.422774 1 6 4 3 0.0360 H 1.0929183 1 102.396608 1 -178.648375 1 6 4 3 0.0430
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Alfrey-price Q,e in DB
Q=0.42 , e=0.6