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PM7 Zn(II)O2Br2 (CARYUP) H=-171.2 HR=PW91D Zn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 Br 2.25954459 +1 0.0000000 +0 0.0000000 +0 1 0 0 Br 2.25818750 +1 158.1535288 +1 0.0000000 +0 1 2 0 O 2.16299976 +1 94.8652370 +1 -119.1537660 +1 1 2 3 O 2.16764907 +1 95.2575061 +1 -121.1693497 +1 1 2 4 H 0.96594882 +1 115.3173081 +1 146.7442066 +1 4 1 2 H 0.96596523 +1 115.4433028 +1 -126.3423261 +1 4 1 6 H 0.96622927 +1 115.0632438 +1 -145.8290631 +1 5 1 2 H 0.96622085 +1 115.0347126 +1 125.5304887 +1 5 1 8