NOSYM -4 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Sep05-2023 21:19:15 Molybdenum (TZP, 3d frozen) SINGLE POINT DFT B3LYP == Not Default == TZP TZP 895.6280000000007 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26/rA:26nMoMoMoMoMoMoO3OOOO1O1O1OO1O1O1O3OO1O1O1OO1O1O1/rB:;;;;;s1s2s3;s2s5;s1s3;s1s4;s4;s5;s6;s5s6;s2;s1;s6;s4s5s6;s4s6;s1;s2;s3;s2s3;s5;s4;s3;/rC:4.1671,3.5942,6.8242;6.5267,3.9227,10.218;4.0318,1.9231,9.7047;3.3067,6.6043,8.1449;7.3371,7.0269,9.0152;4.7057,8.7033,10.1797;5.0903,3.4795,8.8261;7.0838,5.1545,8.7412;3.3349,2.1287,7.8803;4.5012,5.4639,7.0103;2.267,5.3027,8.7112;7.7328,7.7052,7.4489;4.3984,8.6378,11.9158;6.6541,8.5029,10.1691;6.4622,5.162,11.4679;5.4878,2.935,5.8796;4.5564,10.3673,9.6116;5.1415,7.102,8.9301;2.9856,7.9599,9.5388;2.7988,3.6429,5.7126;8.0405,3.0355,10.3476;2.5452,2.0734,10.6412;5.3271,2.589,11.0428;8.8644,6.995,9.8962;2.5149,7.4398,6.8143;4.5218,.2287,9.6404;/R:/0/N:1,4,2,5,3,6,16,20,11,25,15,21,12,24,22,26,13,17,9,19,23,14,10,8,7,18/E:(1,2,3,4)(5,6)(7,8,9,10,11,12,13,14)(15,16,17,18)(19,20,21,22)(23,24)(25,26)/CRV:7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,25.3,26.3 Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.Mo ADF 2019 Sep05-2023 21:19:12 1 1 Molybdenum TZP 3d t21.O ADF 2019 Sep05-2023 21:19:13 1 1 Oxygen TZP 1s 211.33 14.42 229.53 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -7.782 -7.778 -7.739 -7.674 -7.650 -7.610 -7.588 -7.526 -7.432 -7.415 -2.604 -2.512 -2.429 -2.410 -2.162 -1.951 -1.875 -1.836 -1.694 -1.622 A A A A A A A A A A A A A A A A A A A A 0.00000000043821 0.00023982171549 0.00010066391609 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Mo Mo Mo Mo Mo Mo O O O O O O O O O O O O O O O O O O O O 2.3748 2.4388 2.3421 2.4463 2.3794 2.3378 -1.1723 -1.0052 -1.0175 -1.0036 -0.8281 -0.8214 -0.8368 -1.0158 -0.8283 -0.8222 -0.8389 -1.1724 -1.0108 -0.8133 -0.8193 -0.8368 -1.0109 -0.8127 -0.8156 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14 13 22 O O O O O O O O O O Mo Mo O O O -24.519 2.00 29 A 13.89 11.91 10.36 9.36 9.22 8.96 8.89 7.74 4.63 4.62 1.22 1.18 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S D:yz D:yz -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -3.809 -3.809 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 19 23 11 7 15 9 14 18 21 25 4 2 O O O O O O O O O O Mo Mo -24.452 2.00 30 A 13.79 13.67 11.79 11.15 9.89 8.74 7.33 7.22 3.60 2.91 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 8 10 9 23 19 14 15 11 21 25 O O O O O O O O O O -24.390 2.00 31 A 23.09 20.80 14.38 13.99 4.40 4.37 3.74 2.15 1.72 1.65 1.41 1.24 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 19 23 9 14 11 12 16 25 24 21 15 20 O O O O O O O O O O O O -24.330 2.00 32 A 32.38 11.80 7.76 5.74 4.04 4.01 3.41 3.35 2.79 2.65 2.54 2.37 2.28 2.21 1.84 1.29 1.10 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 11 15 18 14 23 21 25 24 10 7 13 17 20 19 16 8 22 26 O O O O O O O O O O O O O O O O O O -24.273 2.00 33 A 25.60 10.65 10.64 7.59 7.09 6.51 4.35 3.62 3.32 2.96 2.42 2.24 1.34 1.33 1.17 1.13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S D:yz S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -3.809 -26.243 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 15 11 9 7 21 14 12 26 22 18 8 20 13 17 2 16 O O O O O O O O O O O O O O Mo O -24.215 2.00 34 A 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-26.243 -26.243 -26.243 -3.809 -4.066 -3.809 -26.243 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 2.00 26 22 20 7 16 21 1 3 3 15 O O O O O O Mo Mo Mo O -23.916 2.00 41 A 44.48 41.67 4.43 4.16 1.42 1.32 1 1 1 1 1 1 S S D:z2 S D:x2-y2 P:z -26.243 -26.243 -3.809 -26.243 -3.809 -40.889 2.00 2.00 1.00 2.00 1.00 2.00 13 17 6 24 6 6 O O Mo O Mo Mo -23.908 2.00 42 A 45.35 42.56 4.59 2.44 1.67 1 1 1 1 1 S S D:x2-y2 S D:xz -26.243 -26.243 -3.809 -26.243 -3.809 2.00 2.00 1.00 2.00 1.00 22 26 3 20 3 O O Mo O Mo -23.866 2.00 43 A 41.82 20.63 9.25 7.72 4.76 3.33 1.39 1.27 1 1 1 1 1 1 1 1 S S S S S S D:xz S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -3.809 -26.243 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 24 20 18 13 7 22 5 25 O O O O O O Mo O -23.859 2.00 44 A 41.39 20.63 10.08 6.63 4.68 3.56 1.50 1.21 1 1 1 1 1 1 1 1 S S S S S S D:xz S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -3.809 -26.243 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 20 24 7 22 18 13 1 15 O O O O O O Mo O -12.442 2.00 45 A 9.40 7.12 6.18 5.76 5.33 3.92 3.65 3.27 3.18 3.03 2.87 2.87 2.77 2.72 2.18 2.11 1.97 1.90 1.80 1.78 1.67 1.59 1.58 1.20 1.12 1.10 1.08 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:x P:x P:y D:yz P:y P:z D:yz P:z D:xy D:x2-y2 D:xz D:yz D:x2-y2 P:z P:y P:x P:x P:y D:xz P:z D:xz D:xy D:z2 D:x2-y2 D:z2 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 -3.809 -9.877 -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -3.809 -3.809 -3.809 -3.809 -3.809 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.00 1.33 1.00 1.00 1.00 1.00 1.00 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.00 1.00 1.00 1.00 1.00 8 10 9 14 23 19 5 23 19 2 8 1 6 3 4 5 10 14 19 10 9 4 14 2 4 6 1 3 O O O O O O Mo O O Mo O Mo Mo Mo Mo Mo O O O O O Mo O Mo Mo Mo Mo Mo -12.369 2.00 46 A 17.92 10.86 5.19 4.39 4.24 3.69 3.41 3.22 3.01 2.67 2.62 2.53 2.44 2.18 2.11 1.63 1.54 1.52 1.47 1.36 1.19 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z D:x2-y2 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7.10 4.41 3.40 3.18 3.16 3.16 3.07 3.07 2.91 2.59 2.44 2.31 2.14 1.90 1.87 1.74 1.70 1.62 1.55 1.24 1.20 1.18 1.18 1.17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:z P:z P:x P:z P:x P:y P:z P:y P:x P:y P:x P:z P:z P:y P:y P:z P:x P:y P:z P:x P:x P:z P:x P:z P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 10 20 24 12 24 9 16 15 25 16 19 19 21 11 17 17 25 13 22 21 10 15 26 15 10 21 8 O O O O O O O O O O O O O O O O O O O O O O O O O O O -9.103 2.00 80 A 11.88 9.64 9.31 8.81 7.53 7.08 4.31 4.02 3.15 2.63 2.41 2.38 1.53 1.46 1.42 1.32 1.28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:y P:y P:y P:x P:x P:x P:y P:z P:y P:z P:y P:x P:y P:z P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 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4.36 3.42 2.69 1.75 1.72 1.72 1.71 1.65 1.64 1.60 1.59 1.54 1.52 1.34 1.28 1.22 1.22 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:x P:y P:y P:x P:x P:z P:z P:x P:y P:z P:x P:y P:x P:y P:y P:x P:y P:x P:z P:x P:x P:z P:x P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 25 26 18 7 11 15 21 17 21 24 20 22 17 14 26 16 13 17 8 14 15 23 25 19 12 18 12 O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.686 2.00 83 A 8.36 6.40 5.48 5.47 5.33 4.82 4.52 4.43 4.01 3.96 3.88 3.34 2.30 2.17 1.95 1.93 1.90 1.75 1.72 1.51 1.37 1.37 1.36 1.35 1.34 1.29 1.20 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:x P:y P:z P:y P:z P:x P:z P:y P:x P:z P:z P:y P:x P:y P:y P:z P:z P:x P:y P:z P:z P:y P:x P:y P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 24 19 11 18 25 17 14 18 17 22 13 13 10 24 11 25 19 21 7 16 22 12 26 12 15 26 17 20 O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.677 2.00 84 A 6.87 6.70 6.53 6.07 5.06 4.59 4.26 4.03 3.99 3.89 3.84 3.77 2.63 2.61 2.58 2.20 2.08 1.98 1.66 1.61 1.60 1.50 1.48 1.46 1.25 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:z P:y P:x P:y P:z P:x P:y P:y P:z P:x P:y P:x P:y P:x P:x P:y P:z P:x P:x P:x P:x P:y P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 7 9 26 23 15 15 21 20 20 22 11 21 13 23 8 14 23 7 26 14 25 9 12 19 16 10 O O O O O O O O O O O O O O O O O O O O O O O O O O -8.561 2.00 85 A 8.10 6.27 5.85 5.70 5.68 5.37 4.91 4.63 4.20 3.93 2.83 2.53 2.48 2.39 2.24 2.18 2.07 2.03 1.98 1.84 1.83 1.72 1.54 1.37 1.22 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:x P:z P:z P:z P:x P:z P:x P:z P:x P:y P:x P:z P:y P:x P:y P:x P:y P:x P:x P:y P:x P:y P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 25 18 21 13 10 11 7 9 24 20 26 22 12 12 23 7 15 20 17 15 8 24 14 16 26 11 O O O O O O O O O O O O O O O O O O O O O O O O O O -8.547 2.00 86 A 7.73 5.67 5.46 5.20 5.08 4.78 4.42 3.72 3.60 3.58 3.54 3.48 3.13 2.84 2.78 2.75 2.17 1.79 1.78 1.47 1.46 1.28 1.08 1.07 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:x P:y P:z P:z P:z P:y P:x P:x P:y P:z P:x P:y P:y P:x P:y P:x P:y P:y P:z P:x P:x P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 15 22 18 7 16 19 18 14 7 11 8 12 13 23 17 21 20 24 15 26 9 16 21 26 25 O O O O O O O O O O O O O O O O O O O O O O O O O -8.423 2.00 87 A 7.45 5.86 4.96 4.29 4.22 4.09 3.84 3.55 3.36 3.18 3.02 2.79 2.63 2.58 2.50 2.42 2.41 2.34 2.28 2.27 1.88 1.87 1.83 1.81 1.47 1.42 1.34 1.29 1.20 1.20 1.19 1.16 1.09 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:y P:x P:z P:z P:z P:y P:y P:y P:z P:y P:z P:x P:z P:z P:z P:x P:x P:x P:z P:x P:z P:x P:z P:z P:x P:x P:y P:y P:x P:y P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 10 8 18 24 9 14 25 26 7 20 13 16 22 23 21 20 24 8 17 19 12 10 7 17 15 18 13 20 24 26 11 11 17 15 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.374 2.00 88 A 8.48 5.75 5.64 5.13 4.99 4.84 4.72 4.58 3.40 3.32 3.28 3.27 2.74 2.52 2.48 2.45 1.99 1.95 1.86 1.85 1.78 1.74 1.73 1.71 1.70 1.66 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:y P:z P:y P:y P:z P:x P:x P:y P:y P:z P:y P:x P:y P:z P:y P:x P:y P:z P:x P:y P:y P:x P:z -9.877 -9.877 -9.877 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15 21 O O O O O O O O O O O O O O O O O O O O O O -8.049 2.00 90 A 25.47 21.57 6.44 5.88 4.97 4.03 2.56 2.33 2.22 2.14 2.11 2.06 1.99 1.44 1.43 1.32 1.19 1.08 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:z P:y P:z P:y P:x P:x P:z P:y P:y P:z P:y P:z P:y P:z P:y P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 25 11 11 8 25 21 12 15 10 15 9 23 10 11 9 10 18 24 15 O O O O O O O O O O O O O O O O O O O -8.029 2.00 91 A 23.38 18.96 11.88 6.25 5.07 4.35 4.26 2.21 1.97 1.58 1.47 1.38 1.15 1.07 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z P:x P:y P:x P:x P:y P:y P:z P:y P:y P:y P:y P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 21 15 15 21 21 25 11 15 25 8 18 8 14 7 20 O O O O O O O O O O O O O O O -7.967 2.00 92 A 16.01 15.24 14.88 8.63 4.80 3.67 3.08 3.04 2.97 2.38 1.95 1.88 1.87 1.70 1.55 1.36 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:y P:y P:y P:z P:z P:y P:y P:y P:y P:z P:x P:y P:y P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 13 18 17 18 14 17 8 14 19 22 11 24 19 25 20 7 24 O O O O O O O O O O O O O O O O O -7.961 2.00 93 A 16.39 14.02 13.03 7.91 4.66 4.38 3.50 3.25 2.94 2.26 2.17 2.01 1.89 1.85 1.67 1.61 1.37 1.12 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:y P:z P:y P:z P:y P:z P:z P:z P:x P:x P:y P:z P:y P:y P:z P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 7 26 22 7 26 9 18 23 7 20 17 10 23 26 9 20 15 22 9 O O O O O O O O O O O O O O O O O O O -7.860 2.00 94 A 15.82 9.51 9.07 7.84 7.24 6.01 4.00 2.40 2.22 2.18 2.09 2.03 1.97 1.86 1.86 1.64 1.33 1.27 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:z P:x P:z P:x P:z P:x P:y P:z P:x P:y P:y P:y P:x P:x P:y P:y P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 12 16 20 24 24 17 26 16 7 14 19 18 21 25 20 9 12 23 19 O O O O O O O O O O O O O O O O O O O -7.782 2.00 95 A 9.70 8.55 7.14 5.53 5.42 4.28 4.17 4.09 3.95 3.49 2.96 2.66 2.57 2.47 2.46 2.06 1.93 1.67 1.65 1.58 1.51 1.45 1.27 1.27 1.11 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:y P:z P:y P:x P:z P:x P:z P:z P:z P:y P:x P:y P:z P:y P:x P:z P:y P:y P:x P:z P:z P:z P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 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18 20 O O O O O O O O O O O O O O O O O O O O O O O O -7.739 2.00 97 A 12.34 12.01 7.29 5.57 4.84 4.60 4.58 3.87 3.50 2.41 2.19 2.03 1.88 1.87 1.84 1.74 1.69 1.67 1.61 1.57 1.56 1.50 1.29 1.19 1.18 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:y P:z P:x P:x P:z P:z P:y P:y P:y P:y P:y P:y P:x P:y P:x P:z P:z P:y P:y P:y P:x P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 13 22 14 9 24 20 26 14 17 9 17 23 17 19 26 18 7 25 25 12 16 21 21 16 12 26 8 O O O O O O O O O O O O O O O O O O O O O O O O O O O -7.674 2.00 98 A 10.04 6.64 6.59 5.72 4.52 4.16 3.99 3.94 3.77 3.48 3.33 3.30 3.00 2.94 2.74 2.51 2.28 2.08 1.87 1.73 1.65 1.30 1.28 1.26 1.26 1.23 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:x P:x P:y P:x P:z P:z P:x P:x P:z P:y P:x P:z P:x P:z P:y P:z P:z P:y P:x P:y P:y P:x P:y P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 23 24 7 20 12 20 18 19 16 19 22 22 24 13 21 9 26 15 20 17 13 25 25 11 16 21 10 O O O O O O O O O O O O O O O O O O O O O O O O O O O -7.650 2.00 99 A 14.23 7.79 7.24 6.61 6.21 4.69 4.15 3.76 3.54 3.24 3.00 2.67 2.32 2.31 2.26 2.01 1.98 1.79 1.78 1.66 1.52 1.39 1.33 1.31 1.24 1.21 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:y P:z P:y P:x P:y P:x P:z P:z P:x P:x P:y P:y P:z P:x P:x P:z P:x P:z P:z P:y P:y P:y P:y P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 14 9 13 13 17 22 24 19 26 22 20 18 19 17 23 25 12 14 19 23 18 7 9 18 14 26 16 O O O O O O O O O O O O O O O O O O O O O O O O O O O -7.610 2.00 100 A 20.23 9.03 7.45 6.41 5.90 5.12 4.64 3.33 3.13 2.75 2.55 2.48 2.30 1.92 1.73 1.35 1.30 1.28 1.24 1.16 1.10 1.07 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:z P:y P:z P:z P:x P:y P:x P:x P:y P:z P:z P:z P:y P:z P:z P:x P:y P:x P:z P:z P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 9 14 22 18 17 20 26 7 14 13 22 26 19 16 24 21 11 24 9 18 7 25 23 O O O O O O O O O O O O O O O O O O O O O O O -7.588 2.00 101 A 8.64 6.35 6.15 6.01 5.55 5.52 5.25 4.98 4.81 4.63 4.11 3.59 2.88 2.80 2.44 2.25 2.01 1.90 1.87 1.77 1.71 1.46 1.38 1.31 1.25 1.20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:y P:x P:y P:y P:x P:z P:x P:x P:y P:y P:z P:y P:x P:z P:x P:z P:z P:z P:x P:z P:x P:z P:y P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 17 19 19 26 14 7 13 14 23 12 23 9 24 20 8 11 22 26 10 23 15 16 10 9 24 18 O O O O O O O O O O O O O O O O O O O O O O O O O O -7.526 2.00 102 A 12.60 6.64 6.04 5.59 5.45 4.79 4.76 4.58 4.15 4.09 3.28 3.22 3.10 3.08 2.39 2.18 1.89 1.83 1.76 1.75 1.31 1.28 1.13 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:z P:z P:z P:x P:x P:x P:z P:x P:y P:x P:x P:z P:z P:z P:x P:y P:x P:x P:z P:z P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 23 19 23 26 24 7 17 15 20 16 26 9 18 12 20 11 19 19 14 21 8 25 22 22 O O O O O O O O O O O O O O O O O O O O O O O O -7.432 2.00 103 A 23.96 11.51 5.86 4.51 4.39 3.81 3.18 3.14 2.68 2.48 2.33 2.29 2.22 2.08 1.92 1.91 1.90 1.67 1.53 1.46 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:y P:y P:x P:y P:y P:z P:z P:x P:y P:x P:x P:x P:z P:x P:y P:z P:z P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 8 24 21 7 18 9 22 23 21 22 18 19 23 19 7 10 21 13 24 26 17 O O O O O O O O O O O O O O O O O O O O O -7.415 2.00 104 A 17.92 13.44 12.82 6.20 6.10 4.08 3.94 2.96 2.96 2.87 2.62 1.97 1.76 1.51 1.49 1.39 1.35 1.26 1.21 1.16 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:y P:y P:x P:z P:z P:y P:z P:z P:z P:z P:y P:x P:y P:x P:y P:y P:x P:y P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 10 10 20 25 8 19 25 24 23 18 8 7 7 7 13 13 9 19 25 14 21 O O O O O O O O O O O O O O O O O O O O O -2.604 0.00 105 A 9.34 6.64 6.21 5.23 4.89 4.40 3.61 3.26 2.96 2.74 2.33 2.22 2.21 2.20 2.17 1.98 1.98 1.92 1.91 1.76 1.58 1.55 1.16 1.13 1.11 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:z2 D:xy D:xy D:z2 D:xy D:yz D:yz D:xy D:xz D:x2-y2 D:xy D:z2 P:y D:yz P:z D:xz P:y P:y P:y D:yz D:x2-y2 P:z P:z P:x P:z P:z -3.809 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2.18 1.81 1.55 1.49 1.45 1.43 1.42 1.24 1.11 1.04 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 D:xy D:x2-y2 D:z2 D:xz D:yz P:y D:xz P:y P:z P:y D:xy P:y P:z D:xy P:x D:xz D:yz D:x2-y2 P:x P:z D:z2 D:x2-y2 P:x D:z2 -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -9.877 -9.877 -9.877 -3.809 -9.877 -9.877 -3.809 -9.877 -3.809 -3.809 -3.809 -9.877 -9.877 -3.809 4.032 -9.877 4.032 1.00 1.00 1.00 1.00 1.00 1.33 1.00 1.33 1.33 1.33 1.00 1.33 1.33 1.00 1.33 1.00 1.00 1.00 1.33 1.33 1.00 0.00 1.33 0.00 5 2 4 2 1 24 6 21 21 20 4 25 25 1 13 3 2 3 21 22 3 2 25 4 Mo Mo Mo Mo Mo O Mo O O O Mo O O Mo O Mo Mo Mo O O Mo Mo O Mo -2.162 0.00 109 A 9.18 7.32 5.65 3.83 3.81 3.42 3.36 3.31 3.05 2.75 2.75 2.46 2.15 2.13 2.06 1.96 1.95 1.82 1.82 1.68 1.41 1.35 1.30 1.28 1.18 1.09 1.07 1.07 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 D:xy D:yz D:z2 D:z2 D:xz D:z2 P:y D:xy D:x2-y2 D:x2-y2 P:y P:x P:y P:y D:xy P:z P:z D:yz D:yz D:xz D:xz D:xy D:z2 P:z P:y D:xy P:x D:yz P:y -3.809 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3.46 3.07 2.93 2.85 2.47 2.42 2.34 1.67 1.59 1.52 1.46 1.39 1.38 1.11 1.10 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 D:z2 D:xz D:z2 P:x D:yz D:x2-y2 D:xy D:yz P:z D:xy P:x P:z D:z2 P:z P:x D:x2-y2 D:xz D:x2-y2 D:yz P:z D:xy P:z -3.809 -3.809 -3.809 -9.877 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -9.877 -9.877 4.032 -9.877 -9.877 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -9.877 1.00 1.00 1.00 1.33 1.00 1.00 1.00 1.00 1.33 1.00 1.33 1.33 0.00 1.33 1.33 1.00 1.00 1.00 1.00 1.33 1.00 1.33 1 5 5 12 1 5 6 3 20 5 16 16 1 24 24 4 2 1 5 10 2 12 Mo Mo Mo O Mo Mo Mo Mo O Mo O O Mo O O Mo Mo Mo Mo O Mo O -1.622 0.00 114 A 14.76 5.28 5.08 4.74 4.70 4.09 3.67 3.54 3.40 2.64 2.54 2.36 2.31 1.88 1.69 1.58 1.56 1.53 1.51 1.50 1.48 1.48 1.38 1.15 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 D:xz P:x P:x D:x2-y2 D:yz D:yz D:xy D:xz D:z2 P:z D:z2 D:xz D:x2-y2 D:z2 D:z2 P:x D:xz D:yz P:z P:z P:y D:x2-y2 D:z2 P:z P:x -3.809 -9.877 -9.877 -3.809 -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 4.032 -3.809 -9.877 -9.877 -9.877 -3.809 -3.809 -9.877 -9.877 1.00 1.33 1.33 1.00 1.00 1.00 1.00 1.00 1.00 1.33 1.00 1.00 1.00 1.00 1.00 1.33 0.00 1.00 1.33 1.33 1.33 1.00 1.00 1.33 1.33 6 19 13 4 5 1 6 2 4 23 3 3 3 2 5 14 6 3 10 22 12 1 6 12 16 Mo O O Mo Mo Mo Mo Mo Mo O Mo Mo Mo Mo Mo O Mo Mo O O O Mo Mo O O -1.545 0.00 115 A 8.96 8.92 7.24 4.82 4.59 4.03 3.72 3.64 3.52 3.36 2.94 2.30 2.11 1.90 1.79 1.78 1.75 1.50 1.43 1.31 1.25 1.20 1.16 1.14 1.07 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 D:xz D:z2 D:xy P:z D:yz D:xy P:z D:x2-y2 D:z2 P:x D:xz P:x P:y D:yz D:x2-y2 P:x P:x D:yz P:x P:z P:x P:z P:y D:z2 D:xy D:xz -3.809 -3.809 -3.809 -9.877 -3.809 -3.809 -9.877 -3.809 -3.809 -9.877 -3.809 -9.877 -9.877 -3.809 -3.809 -9.877 -9.877 -3.809 -9.877 -9.877 -9.877 -9.877 -9.877 -3.809 4.032 4.032 1.00 1.00 1.00 1.33 1.00 1.00 1.33 1.00 1.00 1.33 1.00 1.33 1.33 1.00 1.00 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.00 0.00 0.00 6 3 1 23 5 5 22 3 2 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1.89 1.88 1.84 1.50 1.46 1.34 1.34 1.29 1.19 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:yz D:yz P:y D:xz D:xy D:z2 D:xy D:x2-y2 P:y D:x2-y2 P:y P:y D:z2 D:xz D:x2-y2 D:xy D:xy P:y P:y D:x2-y2 D:yz D:z2 P:z P:x P:x P:z P:x -3.809 -3.809 -9.877 -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -9.877 -9.877 -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -9.877 -3.809 -3.809 -3.809 -9.877 -9.877 -9.877 -9.877 -9.877 1.00 1.00 1.33 1.00 1.00 1.00 1.00 1.00 1.33 1.00 1.33 1.33 1.00 1.00 1.00 1.00 1.00 1.33 1.33 1.00 1.00 1.00 1.33 1.33 1.33 1.33 1.33 1 5 14 5 6 1 5 4 9 6 12 16 3 1 5 1 3 8 10 2 3 2 16 11 14 15 17 Mo Mo O Mo Mo Mo Mo Mo O Mo O O Mo Mo Mo Mo Mo O O Mo Mo Mo O O O O O -0.961 0.00 118 A 12.01 6.82 6.63 4.76 4.29 4.03 4.03 3.93 3.50 2.43 2.25 2.05 2.01 1.88 1.80 1.70 1.58 1.58 1.58 1.53 1.50 1.36 1.24 1.23 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 D:yz D:xz D:xy D:yz P:y D:z2 D:yz D:xy P:y P:y D:x2-y2 P:y D:z2 P:y P:z D:xy P:z D:xz P:z P:x P:y P:x P:y 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2.92 2.56 2.50 2.44 2.32 2.31 2.26 1.84 1.83 1.74 1.72 1.69 1.60 1.52 1.29 1.29 1.18 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 D:yz D:yz D:x2-y2 P:y D:xy P:x P:z D:xy D:yz D:xy D:z2 P:x D:xz D:yz P:y P:y P:y D:xz P:x S P:x P:z D:xz P:x P:z -3.809 -3.809 -3.809 -9.877 -3.809 -9.877 -9.877 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 4.032 -9.877 -9.877 -9.877 -3.809 -9.877 -4.066 -9.877 -9.877 -3.809 -9.877 -9.877 1.00 1.00 1.00 1.33 1.00 1.33 1.33 1.00 1.00 1.00 1.00 1.33 1.00 0.00 1.33 1.33 1.33 1.00 1.33 1.00 1.33 1.33 1.00 1.33 1.33 6 4 4 13 2 25 18 3 3 6 4 11 2 6 18 17 22 5 15 4 7 11 6 21 17 Mo Mo Mo O Mo O O Mo Mo Mo Mo O Mo Mo O O O Mo O Mo O O Mo O O -0.350 0.00 122 A 9.09 7.85 5.41 4.73 3.95 3.91 3.80 3.44 2.58 2.48 2.11 1.95 1.85 1.74 1.71 1.66 1.65 1.59 1.56 1.56 1.55 1.43 1.43 1.37 1.36 1.29 1.27 1.27 1.24 1.22 1.20 1.07 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 D:yz D:xy D:xz D:yz P:x P:y D:x2-y2 P:y P:z D:x2-y2 P:z D:xy P:z P:y D:yz D:yz P:x D:xy 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21:19:11 Nodes: 1 Procs: 1 Sep05-2023 21:19:12 Nodes: 1 Procs: 1 0 Sep05-2023 21:19:13 Nodes: 1 Procs: 1 Sep05-2023 21:19:13 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Sep05-2023 21:19:15 Nodes: 1 Procs: 28 *** (NO TITLE) *** -4