NOSYM -2 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Sep05-2023 20:33:38 Molybdenum (TZP, 3d frozen) SINGLE POINT DFT B3LYP == Not Default == TZP TZP 591.7522 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17/rA:17nMoMoMoMoO1O1OOO3O1O1O1O1OOO1O1/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;/rC:.9164,4.9975,3.1726;-.7232,2.467,7.3978;-1.1912,2.6129,3.9436;.8775,5.3961,6.421;-.658,.9801,3.6251;.2893,6.929,7.0208;-.2396,3.5412,2.5332;-.3249,4.2855,7.6207;.0367,4.1019,4.9118;2.4316,4.5228,2.4274;-1.5968,1.8743,8.7975;.2348,6.3234,2.2474;.7602,1.5477,7.2167;-1.7811,2.2868,5.8618;1.5936,5.9969,4.7192;-2.8198,2.7651,3.3271;2.3732,5.0441,7.251;/R:/0/N:2,3,4,1,11,13,5,16,6,17,10,12,14,8,7,15,9/E:(2,3)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,17.3 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 20:33:35 1 1 Molybdenum TZP 3d t21.O ADF 2019 Sep05-2023 20:33:36 1 1 Oxygen TZP 1s 76.04 7.90 85.76 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 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 -8.714 -8.477 -8.437 -8.380 -8.353 -8.260 -8.222 -8.131 -8.048 -7.975 -3.112 -3.059 -2.714 -2.559 -2.242 -2.077 -1.800 -1.783 -1.755 -1.164 A A A A A A A A A A A A A A A A A A A A 0.00000000028828 0.00013993914935 0.00006676982420 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Mo Mo Mo Mo O O O O O O O O O O O O O 2.3868 2.4192 2.3918 2.3926 -0.7735 -0.7752 -1.0006 -1.0249 -1.1984 -0.8033 -0.8157 -0.8027 -0.8217 -1.0248 -1.0010 -0.7757 -0.7728 1.9580 1.9196 1.9856 1.9852 1.9748 1.9753 1.9441 1.9475 1.9292 1.9707 1.9744 1.9703 1.9744 1.9473 1.9442 1.9752 1.9749 6.1239 6.1387 6.1103 6.1103 4.7660 4.7676 5.0271 5.0496 5.2475 4.8013 4.8099 4.8012 4.8157 5.0499 5.0274 4.7683 4.7651 3.5313 3.5225 3.5123 3.5119 0.0327 0.0323 0.0295 0.0277 0.0216 0.0313 0.0314 0.0312 0.0316 0.0276 0.0295 0.0323 0.0328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Mo Mo Mo Mo O O O O O O O O O O O O O 3.204529 3.196687 3.215254 3.215447 -1.035889 -1.031335 -1.248195 -1.261578 -1.383195 -1.065406 -1.076809 -1.065696 -1.086555 -1.261545 -1.248435 -1.031989 -1.035290 2.391709 2.395570 2.405962 2.405973 -0.798134 -0.791296 -1.009570 -1.018008 -1.000303 -0.831317 -0.832087 -0.835254 -0.866393 -1.018376 -1.009408 -0.791793 -0.797277 2.616891 2.502851 2.530758 2.530449 -0.803809 -0.799127 -1.012690 -1.045474 -1.364644 -0.875071 -0.831995 -0.876828 -0.897785 -1.048417 -1.024881 -0.801555 -0.798673 -2.23161464 -37.02657949 -48.25747599 60.86650705 161.41425458 -29.95358635 -11.09086393 -15.71205146 -198.18484986 -145.70220313 -99.7805 155.1980 -81.5312 -145.3885 -6.4563 -177.9587 -25.826 2.00 17 A 19.14 17.81 17.42 16.98 16.63 1.15 1.11 1 1 1 1 1 2 2 S S S S S S S -26.243 -26.243 -26.243 -26.243 -26.243 -4.066 -4.066 2.00 2.00 2.00 2.00 2.00 1.00 1.00 9 8 15 7 14 4 3 O O O O O Mo Mo -25.444 2.00 18 A 38.64 35.53 9.30 7.70 1.30 1.29 1 1 1 1 1 1 S S S S D:x2-y2 D:z2 -26.243 -26.243 -26.243 -26.243 -3.809 -3.809 2.00 2.00 2.00 2.00 1.00 1.00 8 14 7 15 2 2 O O O O Mo Mo -25.302 2.00 19 A 29.15 25.35 14.80 9.05 7.56 2.27 2.04 1.18 1.11 1 1 1 1 1 1 1 1 1 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 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 14 8 9 15 7 11 13 10 12 O O O O O O O O O -25.033 2.00 20 A 31.27 19.15 18.68 6.06 5.66 4.80 4.61 1.72 1.07 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S D:yz D:xz D:yz D:xz -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -3.809 -3.809 -3.809 -3.809 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 9 15 7 6 16 17 5 1 1 4 3 O O O O O O O Mo Mo Mo Mo -24.834 2.00 21 A 30.98 30.70 8.85 8.53 4.50 4.20 3.48 3.46 1 1 1 1 1 1 1 1 S S S S S S S S -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 7 15 14 8 17 5 6 16 O O O O O O O O -24.754 2.00 22 A 23.67 21.11 16.50 16.16 7.62 6.99 -1.27 -1.19 1 1 1 1 1 1 2 2 S S S S S S S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -4.066 -4.066 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 17 5 6 16 7 15 4 3 O O O O O O Mo Mo -24.660 2.00 23 A 23.97 23.92 10.89 10.26 9.80 7.04 4.48 1.30 1 1 1 1 1 1 1 1 S S S S S S S S -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 5 17 10 12 9 16 6 11 O O O O O O O O -24.584 2.00 24 A 33.83 33.20 9.72 7.88 1.96 1.95 1.88 1.82 1.71 1 1 1 1 1 1 1 1 1 S S S S S D:xz S S S -26.243 -26.243 -26.243 -26.243 -26.243 -3.809 -26.243 -26.243 -26.243 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 11 13 6 17 5 2 14 16 8 O O O O O Mo O O O -24.576 2.00 25 A 36.84 22.48 10.73 10.69 4.07 3.72 2.49 1.29 1.28 1 1 1 1 1 1 1 1 1 S S S S S S D:x2-y2 D:x2-y2 D:xz -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -3.809 -3.809 -3.809 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 6 17 16 5 11 13 4 3 4 O O O O O O Mo Mo Mo -24.571 2.00 26 A 39.54 22.96 6.83 6.13 5.17 3.97 3.67 2.68 2.48 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 S S S S S D:x2-y2 S S S P:x D:xz -26.243 -26.243 -26.243 -26.243 -26.243 -3.809 -26.243 -26.243 -26.243 -40.889 -3.809 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 1.00 16 5 6 11 13 3 10 12 17 3 3 O O O O O Mo O O O Mo Mo -24.441 2.00 27 A 31.74 26.10 17.64 6.29 5.87 3.00 1.67 1.19 1.08 -1.07 1 1 1 1 1 1 1 1 1 2 S S S S S S D:xy S S S -26.243 -26.243 -26.243 -26.243 -26.243 -26.243 -3.809 -26.243 -26.243 -4.066 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 1.00 10 12 9 6 16 13 1 11 5 1 O O O O O O Mo O O Mo -24.404 2.00 28 A 44.09 42.36 2.96 2.29 1.53 1.29 1.23 1 1 1 1 1 1 1 S S D:xy D:z2 P:x S S -26.243 -26.243 -3.809 -3.809 -40.889 -26.243 -26.243 2.00 2.00 1.00 1.00 2.00 2.00 2.00 13 11 2 2 2 10 9 O O Mo Mo Mo O O -24.338 2.00 29 A 49.17 41.22 2.66 2.41 2.24 1.31 1 1 1 1 1 1 S S D:xz D:x2-y2 D:yz P:x -26.243 -26.243 -3.809 -3.809 -3.809 -40.889 2.00 2.00 1.00 1.00 1.00 2.00 12 10 1 1 1 1 O O Mo Mo Mo Mo -12.980 2.00 30 A 16.78 13.08 9.07 8.86 6.44 3.76 3.37 3.06 2.97 2.89 2.83 2.55 2.04 1.97 1.88 1.55 1.21 1.04 1.02 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:y P:x D:yz D:xz D:z2 D:xz D:xz P:x D:xy D:xz P:z D:yz D:xy P:z D:yz D:yz -9.877 -9.877 -9.877 -9.877 -9.877 -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -3.809 -9.877 -3.809 -3.809 -9.877 -3.809 -3.809 1.33 1.33 1.33 1.33 1.33 1.00 1.00 1.00 1.00 1.00 1.33 1.00 1.00 1.33 1.00 1.00 1.33 1.00 1.00 15 14 7 8 7 1 4 3 2 3 8 1 1 8 4 4 7 2 3 O O O O O Mo Mo Mo Mo Mo O Mo Mo O Mo Mo O Mo Mo -12.745 2.00 31 A 11.49 8.64 8.12 6.99 6.20 4.77 4.55 4.32 3.78 3.50 3.31 2.93 2.86 2.72 2.30 2.07 1.86 1.71 1.68 1.27 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:y P:z D:yz P:x D:x2-y2 D:xz P:x D:z2 D:xz P:y P:z D:z2 D:yz D:xz D:xy P:x P:y D:z2 -9.877 -9.877 -9.877 -9.877 -3.809 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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z D:yz P:y P:y D:z2 P:z P:x D:z2 D:xz D:yz D:yz D:xy P:x P:x D:z2 P:x P:z P:z P:y D:z2 P:z D:xz D:xz -9.877 -9.877 -3.809 -9.877 -9.877 -3.809 -9.877 -9.877 -3.809 -3.809 -3.809 -3.809 -3.809 -9.877 -9.877 -3.809 -9.877 -9.877 -9.877 -9.877 -3.809 -9.877 -3.809 -3.809 1.33 1.33 1.00 1.33 1.33 1.00 1.33 1.33 1.00 1.00 1.00 1.00 1.00 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.00 1.33 1.00 1.00 9 8 2 14 9 4 7 9 3 1 1 3 4 14 11 1 15 14 11 15 2 15 3 2 O O Mo O O Mo O O Mo Mo Mo Mo Mo O O Mo O O O O Mo O Mo Mo -11.808 2.00 34 A 15.46 8.61 6.18 5.01 4.48 4.08 4.06 3.84 3.78 3.53 3.20 2.62 2.61 2.26 2.06 2.02 1.72 1.63 1.48 1.34 1.33 1.18 1.12 1.12 1.10 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 1 1 1 1 P:y D:xy D:x2-y2 P:x P:x P:x P:z P:y P:z P:x P:y P:z D:yz D:xy D:xz P:x P:z D:yz D:xz D:xz P:z D:xz P:y P:x P:y D:x2-y2 P:y -9.877 -3.809 -3.809 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -3.809 -3.809 -3.809 -9.877 -9.877 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1.22 1.09 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:z P:y P:y P:z P:z P:x P:y P:x P:y P:y P:x P:y P:z P:x P:x P:x P:z P:z P:y 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 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 8 16 6 11 13 11 13 7 14 11 5 8 13 10 17 15 17 6 14 10 17 10 8 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 -8.477 2.00 60 A 10.64 10.07 8.75 8.64 7.15 6.68 5.88 4.74 3.92 3.72 3.55 3.52 3.45 2.39 1.58 1.52 1.52 1.48 1.40 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:y P:z P:z P:z P:x P:x P:y P:z P:y P:x P:x P:x P:z 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 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 11 8 14 16 11 17 5 11 13 13 6 6 14 13 12 5 12 8 8 15 O O O O O O O O O O O O O O O O O O O O -8.437 2.00 61 A 15.22 12.05 10.42 7.00 6.38 5.36 4.06 3.83 3.62 3.37 3.36 3.26 2.77 2.55 2.36 2.31 2.27 2.17 1.95 1.37 1.20 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:x P:z P:x P:x P:z P:y P:y P:x P:y P:z P:y P:y P:x P:x P:y P:z P:z 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 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 9 17 6 5 15 7 10 10 7 12 16 12 15 13 11 5 11 16 13 11 O O O O O O O O O O O O O O O O O O O O O -8.380 2.00 62 A 12.23 11.38 10.11 9.92 8.81 7.59 6.24 4.93 4.00 3.28 2.65 1.76 1.68 1.54 1.49 1.27 1.27 1.22 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:y P:x P:z P:x P:z P:z P:x P:y P:y P:x P:y P:x P:y P:z P:y P:y P:z -9.877 -9.877 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-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 13 11 13 11 11 10 9 10 12 9 O O O O O O O O O O -8.222 2.00 65 A 11.87 8.41 8.14 5.88 5.80 5.55 4.86 4.74 4.66 4.21 3.37 3.33 2.97 2.78 2.56 2.18 1.97 1.94 1.92 1.81 1.78 1.60 1.03 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 P:z P:x P:x P:y P:y P:y P:z P:z P:y P:y P:x P:x P:z P:y P:x P:y P:z P:z P:y P:y P:x P:x P:z 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 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 6 15 15 9 10 10 9 14 16 9 10 8 12 16 7 12 16 5 13 8 12 17 13 O O O O O O O O O O O O O O O O O O O O O O O O -8.131 2.00 66 A 16.32 14.32 9.70 7.01 6.17 4.78 4.13 3.75 3.52 3.50 3.29 2.79 2.66 2.65 2.01 1.69 1.48 1.42 1.26 1.12 1.01 1.00 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:z P:x P:z P:x P:x 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1 1 1 1 1 1 P:x P:y P:x P:y P:y P:z P:z P:z P:y P:x P:x P:z P:y P:z P:x P:z 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 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 15 15 7 12 12 6 17 10 5 12 10 16 16 10 5 17 14 8 O O O O O O O O O O O O O O O O O O O -3.112 0.00 69 A 13.97 13.53 10.12 5.64 5.12 3.58 3.28 2.98 2.92 2.68 1.95 1.80 1.71 1.58 1.52 1.44 1.40 1.38 1.35 1.24 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:z2 D:z2 D:z2 D:xy P:z D:xy P:z D:xy D:xz D:z2 D:yz P:y P:y P:x D:yz D:xy P:y P:z P:z P:z P:z -3.809 -3.809 -3.809 -3.809 -9.877 -3.809 -9.877 -3.809 -3.809 -3.809 -3.809 -9.877 -9.877 -9.877 -3.809 -3.809 -9.877 -9.877 -9.877 -9.877 -9.877 1.00 1.00 1.00 1.00 1.33 1.00 1.33 1.00 1.00 1.00 1.00 1.33 1.33 1.33 1.00 1.00 1.33 1.33 1.33 1.33 1.33 4 3 1 4 16 3 6 1 3 2 3 12 6 6 4 2 11 12 5 8 11 Mo Mo Mo Mo O Mo O Mo Mo Mo Mo O O 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Mo O Mo O Mo Mo Mo Mo O Mo Mo Mo Mo Mo Mo Mo Mo Mo O O O Mo O O O O Mo Mo Mo O O Sep05-2023 20:33:34 Nodes: 1 Procs: 1 Sep05-2023 20:33:35 Nodes: 1 Procs: 1 0 Sep05-2023 20:33:36 Nodes: 1 Procs: 1 Sep05-2023 20:33:36 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Sep05-2023 20:33:38 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2