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CHARGE=1 SHIFT=80 PULAY SYMMETRY PM7 Iridium pentacarbonyl, cation <Ir-C(eq)> <> <Ir-C(ax)><C(eq)-Ir-C(ax)> GR=PW91D GWT=0.25 Ir 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 C 1.98598500 +1 0.0000000 +0 0.0000000 +0 1 0 0 C 1.98598500 +0 173.0765742 +1 0.0000000 +0 1 2 0 C 2.03707500 +1 102.4261880 +1 180.0000000 +0 1 2 3 C 1.98598500 +0 89.5214067 +1 92.9286530 +1 1 2 4 C 1.98598500 +0 89.3968000 +1 172.5566117 +1 1 2 5 O 1.14026727 +1 175.8941814 +1 94.4980365 +0 3 2 5 O 1.14026727 +0 90.9219034 +1 180.0000000 +0 4 2 1 O 1.14026727 +0 135.1713048 +1 180.0000000 +0 5 2 1 O 1.14026727 +0 134.7882631 +1 -180.0000000 +0 6 2 1 O 1.14026727 +0 176.8925864 +1 85.7928017 +0 2 3 6 2 1 3 5 6 7 1 8 9 10 11