PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
mo(iii)(cn)6 4a2g
4808 Mo(III)(CN)6 4A2g
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For electronic state 1,4,A2G
ΔHf: 0.0 kcal/mol, REF: Presumed ground state.
OPEN(3,3) ALLVECS MECI SHIFT=30 SYMMETRY CHARGE=-3 PM7
Mo(III)(CN)6 4A2g
ROOT=1,4,A2G H=0 HR=GS
Mo 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.17467492 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.17467492 +0 90.0000000 +0 0.0000000 +0 1 2 0
C 2.17467492 +0 90.0000000 +0 180.0000000 +0 1 2 3
C 2.17467492 +0 180.0000000 +0 0.0000000 +0 1 2 3
C 2.17467492 +0 90.0000000 +0 90.0000000 +0 1 2 3
C 2.17467492 +0 90.0000000 +0 -90.0000000 +0 1 2 3
N 1.17591458 +1 180.0000000 +0 0.0000000 +0 2 1 3
N 1.17591458 +0 180.0000000 +0 0.0000000 +0 4 1 2
N 1.17591458 +0 180.0000000 +0 0.0000000 +0 5 1 3
N 1.17591458 +0 180.0000000 +0 0.0000000 +0 6 1 3
N 1.17591458 +0 180.0000000 +0 0.0000000 +0 7 1 3
N 1.17591458 +0 180.0000000 +0 0.0000000 +0 3 1 2