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PULAY SHIFT=80 PM7 Nickel SH Br <Ni-Br> <Ni-S> GR=B88_LYP Ni 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 Br 2.23800000 +1 0.0000000 +0 0.0000000 +0 1 0 0 S 2.08900000 +1 179.8136618 +1 180.0000000 +0 1 2 0 H 1.35142897 +1 101.2349943 +1 75.5688456 +1 3 1 2