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SHIFT=80 UHF PM7 Sc2F4 H=-373.6 HR=PW91D Sc 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 Sc 8.82189212 +1 0.0000000 +0 0.0000000 +0 1 0 0 F 2.03753643 +1 90.7284779 +1 0.0000000 +0 1 2 0 F 2.03751156 +1 88.6122522 +1 -179.4655306 +1 1 2 3 F 2.03748556 +1 88.4466729 +1 172.0399571 +1 2 1 3 F 2.03753447 +1 90.0442870 +1 179.6852576 +1 2 1 5