8 CdN vfnNTA32 {Cd(S4Mo3(Hnta)3)2}4- 3.50000 -1.00000 1 SCFSQGRN 10 30010000 199999 0 0 4 0 0.1000000000D-05 135 17 69 135 17 0 1 48.0 2 42.0 2 42.0 2 42.0 2 42.0 2 42.0 2 42.0 3 16.0 3 16.0 3 16.0 3 16.0 3 16.0 3 16.0 4 16.0 4 16.0 5 8.0 5 8.0 5 8.0 5 8.0 5 8.0 5 8.0 6 8.0 6 8.0 6 8.0 6 8.0 6 8.0 6 8.0 7 8.0 7 8.0 7 8.0 7 8.0 7 8.0 7 8.0 7 8.0 7 8.0 7 8.0 7 8.0 7 8.0 7 8.0 8 8.0 8 8.0 8 8.0 8 8.0 8 8.0 8 8.0 8 8.0 8 8.0 8 8.0 8 8.0 8 8.0 8 8.0 9 7.0 9 7.0 9 7.0 9 7.0 9 7.0 9 7.0 10 6.0 10 6.0 10 6.0 10 6.0 10 6.0 10 6.0 11 6.0 11 6.0 11 6.0 11 6.0 11 6.0 11 6.0 12 6.0 12 6.0 12 6.0 12 6.0 12 6.0 12 6.0 12 6.0 12 6.0 12 6.0 12 6.0 12 6.0 12 6.0 13 6.0 13 6.0 13 6.0 13 6.0 13 6.0 13 6.0 13 6.0 13 6.0 13 6.0 13 6.0 13 6.0 13 6.0 14 1.0 14 1.0 14 1.0 14 1.0 14 1.0 14 1.0 15 1.0 15 1.0 15 1.0 15 1.0 15 1.0 15 1.0 15 1.0 15 1.0 15 1.0 15 1.0 15 1.0 15 1.0 16 1.0 16 1.0 16 1.0 16 1.0 16 1.0 16 1.0 16 1.0 16 1.0 16 1.0 16 1.0 16 1.0 16 1.0 17 1.0 17 1.0 17 1.0 17 1.0 17 1.0 17 1.0 17 1.0 17 1.0 17 1.0 17 1.0 17 1.0 17 1.0 1020.00000 0 0 0.00000 0 0 0.00000 0 0 0.00000 0 Cd vfnNTA32-01 1s-5p Cd*1 1 300 11 48.00000 0.70000 40.00000 32.00000 0.00000 0.00000 1.0 0.0 -946.00000 2.00000 2.0 0.0 -136.00000 2.00000 2.0 1.0 -130.00000 6.00000 3.0 0.0 -26.00000 1.99992 3.0 1.0 -22.00000 5.99994 3.0 2.0 -15.00000 10.00001 4.0 0.0 -3.50000 2.00026 4.0 1.0 -2.50000 5.99935 4.0 2.0 -0.60000 9.94024 5.0 0.0 -0.20000 0.89291 5.0 1.0 -0.10000 0.67723 00000000000 Mo vfnNTA32-02 1s-5p Mo*6 2 300 11 42.00000 0.70000 30.00000 32.00000 0.00000 0.00000 1.0 0.0 -682.00000 2.00001 2.0 0.0 -95.00000 2.00003 2.0 1.0 -88.00000 6.00004 3.0 0.0 -16.00000 1.99960 3.0 1.0 -13.00000 5.99987 3.0 2.0 -8.50000 10.00007 4.0 0.0 -2.30000 1.99959 4.0 1.0 -1.50000 5.98582 4.0 2.0 -1.50000 4.63752 5.0 0.0 -0.20000 0.30724 5.0 1.0 -0.10000 0.58613 00000000000 S vfnNTA32-03 1s-3d S*6 3 300 8 16.00000 0.70000 20.00000 32.00000 0.00000 0.00000 1.0 0.0 -79.00000 2.00001 2.0 0.0 -8.20000 2.00044 2.0 1.0 -6.30000 5.99993 3.0 0.0 -0.90000 1.82907 3.0 1.0 -0.30000 4.33168 3.0 2.0 -0.30000 0.16659 4.0 0.0 -0.10000 0.03771 4.0 1.0 -0.10000 0.19624 00000000 S vfnNTA32-04 1s-3d S*2 4 300 8 16.00000 0.70000 20.00000 32.00000 0.00000 0.00000 1.0 0.0 -79.00000 2.00000 2.0 0.0 -8.20000 2.00088 2.0 1.0 -6.30000 6.00087 3.0 0.0 -0.90000 1.83531 3.0 1.0 -0.30000 4.01251 3.0 2.0 -0.30000 0.19235 4.0 0.0 -0.10000 0.04013 4.0 1.0 -0.10000 0.13038 00000000 O vfnNTA32-05 1s-2p O*6 5 300 3 8.00000 0.70000 20.00000 32.00000 0.00000 0.00000 1.0 0.0 -19.72000 1.99991 2.0 0.0 -1.07000 1.72877 2.0 1.0 -0.52000 4.60334 000 O vfnNTA32-06 1s-2p O*6 6 300 3 8.00000 0.70000 20.00000 32.00000 0.00000 0.00000 1.0 0.0 -19.72000 2.00027 2.0 0.0 -1.07000 1.81013 2.0 1.0 -0.52000 4.61255 000 O vfnNTA32-07 1s-2p O*12 7 300 3 8.00000 0.70000 20.00000 32.00000 0.00000 0.00000 1.0 0.0 -19.72000 2.00019 2.0 0.0 -1.07000 1.79491 2.0 1.0 -0.52000 4.59824 000 O vfnNTA32-08 1s-2p O*12 8 300 3 8.00000 0.70000 20.00000 32.00000 0.00000 0.00000 1.0 0.0 -19.72000 2.00001 2.0 0.0 -1.07000 1.82516 2.0 1.0 -0.52000 4.67336 000 N vfnNTA32-09 1s-2p N*6 9 300 3 7.00000 0.70000 20.00000 32.00000 0.00000 0.00000 1.0 0.0 -15.00000 2.00021 2.0 0.0 -0.85000 1.48389 2.0 1.0 -0.42000 3.65615 000 C vfnNTA32-10 1s-2p C*6 10 300 3 6.00000 0.70000 20.00000 32.00000 0.00000 0.00000 1.0 0.0 -10.68000 2.00070 2.0 0.0 -0.64000 1.09863 2.0 1.0 -0.33000 2.99293 000 C vfnNTA32-11 1s-2p C*6 11 300 3 6.00000 0.70000 20.00000 32.00000 0.00000 0.00000 1.0 0.0 -10.68000 2.00003 2.0 0.0 -0.64000 0.99354 2.0 1.0 -0.33000 2.59494 000 C vfnNTA32-12 1s-2p C*12 12 300 3 6.00000 0.70000 20.00000 32.00000 0.00000 0.00000 1.0 0.0 -10.68000 2.00001 2.0 0.0 -0.64000 1.08308 2.0 1.0 -0.33000 3.00821 000 C vfnNTA32-13 1s-2p C*12 13 300 3 6.00000 0.70000 20.00000 32.00000 0.00000 0.00000 1.0 0.0 -10.68000 1.99979 2.0 0.0 -0.64000 0.96128 2.0 1.0 -0.33000 2.59430 000 H vfnNTA32-14 1s-1s H*6 14 300 1 1.00000 0.70000 20.00000 32.00000 0.00000 0.00000 1.0 0.0 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