PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
tc(ii)(h2o)6 6ag
4942 Tc(II)(H2O)6 6Ag
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For electronic state 1,6,AG
ΔHf: 0.0 kcal/mol, REF: Presumed ground state.
MECI ALLVECS CHARGE=2 OPEN(5,6) SYM PULAY PM7
Tc(II)(H2O)6 6Ag
ROOT=1,6,AG H=0 HR=GS
Tc 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.67328258 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.67328258 +0 90.0000000 +0 0.0000000 +0 1 2 0
O 2.67328258 +0 90.0000000 +0 90.0000000 +0 1 2 3
O 2.67328258 +0 90.0000000 +0 180.0000000 +0 1 2 3
O 2.67328258 +0 90.0000000 +0 -90.0000000 +0 1 2 3
O 2.67328258 +0 180.0000000 +0 0.0000000 +0 1 2 3
H 0.96861540 +1 127.4913131 +1 0.0000000 +0 2 1 3
H 0.96861540 +0 127.4913131 +0 -180.0000000 +0 2 1 3
H 0.96861540 +0 127.4913131 +0 0.0000000 +0 7 1 3
H 0.96861540 +0 127.4913131 +0 180.0000000 +0 7 1 3
H 0.96861540 +0 127.4913131 +0 90.0000000 +0 4 1 3
H 0.96861540 +0 127.4913131 +0 -90.0000000 +0 4 1 3
H 0.96861540 +0 127.4913131 +0 90.0000000 +0 6 1 3
H 0.96861540 +0 127.4913131 +0 -90.0000000 +0 6 1 3
H 0.96861540 +0 127.4913131 +0 90.0000000 +0 3 1 2
H 0.96861540 +0 127.4913131 +0 -90.0000000 +0 3 1 2
H 0.96861540 +0 127.4913131 +0 90.0000000 +0 5 1 2
H 0.96861540 +0 127.4913131 +0 -90.0000000 +0 5 1 2