PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
fe(iii)(water)6
3375 Fe(III)(Water)6 2Tg
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For electronic state 1,2,TG
ΔHf: 0.0 kcal/mol, REF: Normal Ground State of Metal Complex.
SHIFT=20 MECI ALLVECS CHARGE=3 OPEN(5,6) SYM PM7
Fe(III)(Water)6 2Tg
H=0 HR=METALS ROOT=1,2,TG
Fe 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.00938245 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.00938245 +0 90.0000000 +0 0.0000000 +0 1 2 0
O 2.00938245 +0 90.0000000 +0 90.0000000 +0 1 2 3
O 2.00938245 +0 90.0000000 +0 180.0000000 +0 1 2 3
O 2.00938245 +0 90.0000000 +0 -90.0000000 +0 1 2 3
O 2.00938245 +0 180.0000000 +0 0.0000000 +0 1 2 3
H 0.99960502 +1 126.8524867 +1 0.0000000 +0 2 1 3
H 0.99960502 +0 126.8524867 +0 -180.0000000 +0 2 1 3
H 0.99960502 +0 126.8524867 +0 0.0000000 +0 7 1 3
H 0.99960502 +0 126.8524867 +0 180.0000000 +0 7 1 3
H 0.99960502 +0 126.8524867 +0 90.0000000 +0 4 1 3
H 0.99960502 +0 126.8524867 +0 -90.0000000 +0 4 1 3
H 0.99960502 +0 126.8524867 +0 90.0000000 +0 6 1 3
H 0.99960502 +0 126.8524867 +0 -90.0000000 +0 6 1 3
H 0.99960502 +0 126.8524867 +0 90.0000000 +0 3 1 2
H 0.99960502 +0 126.8524867 +0 -90.0000000 +0 3 1 2
H 0.99960502 +0 126.8524867 +0 90.0000000 +0 5 1 2
H 0.99960502 +0 126.8524867 +0 -90.0000000 +0 5 1 2