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CHARGE=1 UHF TRIPLET RELSCF=100 PM7 Ni(II)Cl.(H2O)3 H=-19.4 HR=PW91D Ni 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 O 1.86838413 +1 0.0000000 +0 0.0000000 +0 1 0 0 O 1.86807535 +1 174.5346593 +1 180.0000000 +0 1 2 0 O 1.84216962 +1 87.5939133 +1 -26.0418197 +1 1 2 3 Cl 2.17014509 +1 92.5034677 +1 -177.3136464 +1 1 2 4 H 1.00554244 +1 109.1192917 +1 -98.5398107 +1 2 1 4 H 1.02119975 +1 104.7412800 +1 -106.5085855 +1 2 1 6 H 1.01580560 +1 105.7236291 +1 -147.5470432 +1 4 1 2 H 1.01530065 +1 105.8384629 +1 106.5137760 +1 4 1 8 H 1.00569561 +1 109.3273949 +1 100.3914694 +1 3 1 4 H 1.02089846 +1 105.0121155 +1 106.6337347 +1 3 1 10