NOSYM -1 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar22-2023 18:13:07 Hydrogen (TZP) SINGLE POINT DFT Becke88 Perdew86 TZP TZP TZP 447.8139999999998 AuxInfo=1/1/N:2;3;1;13;4;5;6;7;8;9;10;11;12/rA:14nMoMoMoO1O1O1O1OO1O1O1OOH/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;s13;/rC:2.6732,2.0139,12.3208;3.9522,5.1667,11.0377;4.3531,8.4637,12.7715;3.5347,5.6009,9.4154;5.5852,4.5996,11.0106;4.2482,1.3097,12.3437;2.0876,2.0746,13.9415;3.8278,6.6621,12.1319;3.4003,9.6955,11.9542;6.0565,8.7617,12.4551;4.0635,8.572,14.5031;2.763,3.7886,11.6388;1.5738,.9026,11.2424;.6391,.8279,11.5345;/R:/0/N:1,3,2,13,6,7,9,10,11,4,5,12,8/E:(5,6)(7,8,9)(10,11)/CRV:5.1,6.1,7.1,8.1,9.1,10.1,11.1 VWN 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 Mar22-2023 18:13:05 1 1 Molybdenum TZP 3d t21.O ADF 2019 Mar22-2023 18:13:06 1 1 Oxygen TZP 1s t21.H ADF 2019 Mar22-2023 18:13:04 1 1 Hydrogen TZP 17.82 5.08 24.08 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 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 -8.401 -8.193 -8.092 -7.917 -7.767 -7.593 -7.578 -6.993 -6.978 -6.625 -3.967 -3.825 -3.385 -3.181 -2.951 -2.434 -2.317 -2.024 -1.657 -1.392 A A A A A A A A A A A A A A A A A A A A 0.00000000023265 0.00009669110842 0.00005525144135 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Mo Mo Mo O O O O O O O O O O H 2.2975 2.3038 2.0778 -0.7250 -0.7199 -0.7046 -0.7087 -0.9922 -0.8118 -0.8097 -0.8097 -0.9877 -0.7463 0.3365 1.9688 1.9429 1.9918 1.9812 1.9818 1.9838 1.9833 1.9379 1.9662 1.9670 1.9668 1.9407 1.8858 0.5680 6.1186 6.1365 6.1970 4.7102 4.7042 4.6865 4.6907 5.0298 4.8166 4.8136 4.8139 5.0213 4.8295 0.0955 3.6151 3.6168 3.7334 0.0336 0.0339 0.0343 0.0347 0.0245 0.0290 0.0291 0.0290 0.0257 0.0310 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 Mo Mo Mo O 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O O -8.193 2.00 44 A 25.00 18.76 7.54 6.58 3.83 3.73 3.51 3.07 2.61 2.32 2.24 2.12 2.10 1.67 1.65 1.55 1.38 1.37 1.19 1.07 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:x P:z P:y P:x P:x P:z P:x P:z P:z P:y P:x P:y P:z P:z P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 6 8 12 7 4 4 7 10 8 5 9 13 11 11 6 8 6 12 13 O O O O O O O O O O O O O O O O O O O O -8.092 2.00 45 A 19.29 12.52 9.58 6.78 6.33 5.51 5.46 5.24 4.70 2.95 2.39 2.21 2.09 2.00 1.59 1.35 1.13 1.10 1.08 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:y P:y P:y P:x P:z P:y P:y P:y P:y P:x P:y P:x P:z P:y D:xy P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -3.877 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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18.37 10.33 8.21 7.29 6.44 5.81 3.86 3.73 3.58 2.85 2.73 2.53 2.05 2.03 1.80 1.56 1.17 1.08 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 D:xy P:y D:yz D:x2-y2 D:xz D:yz P:x P:z P:y D:yz P:z D:z2 P:y D:xy P:z D:x2-y2 D:yz S D:x2-y2 -3.877 -9.204 -3.877 -3.877 -3.877 -3.877 -9.204 -9.204 -9.204 -3.877 -9.204 -3.877 -9.204 3.475 -9.204 -3.877 3.475 -24.141 3.475 1.00 1.33 1.00 1.00 1.00 1.00 1.33 1.33 1.33 1.00 1.33 1.00 1.33 0.00 1.33 1.00 0.00 2.00 0.00 3 10 3 3 2 2 9 5 11 1 4 3 9 3 11 1 3 8 3 Mo O Mo Mo Mo Mo O O O Mo O Mo O Mo O Mo Mo O Mo -2.317 0.00 59 A 21.44 7.94 7.29 6.69 6.46 5.77 3.99 3.75 3.72 3.15 3.10 2.66 2.57 2.04 1.76 1.38 1.14 1.08 1.05 1.04 1.01 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:x2-y2 D:xy P:z P:x P:z D:xz D:yz D:x2-y2 P:y D:z2 P:x P:x D:xz P:x D:xz P:y P:x D:z2 P:y P:z -3.877 -3.877 -3.877 -9.204 -9.204 -9.204 3.475 -3.877 -3.877 -9.204 -3.877 -9.204 -9.204 -3.877 -9.204 -3.877 -9.204 -9.204 -3.877 -9.204 -9.204 1.00 1.00 1.00 1.33 1.33 1.33 0.00 1.00 1.00 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1.00 1.00 1.33 0.00 1 2 6 1 12 1 5 7 6 1 1 4 2 7 2 2 3 8 2 Mo Mo O Mo O Mo O O O Mo Mo O Mo O Mo Mo Mo O Mo -1.018 0.00 63 A 18.25 9.35 8.91 8.06 6.40 4.85 4.46 4.09 3.21 2.95 2.90 2.90 2.83 2.69 2.34 2.03 1.96 1.76 1.70 -1.19 1.16 1 1 1 1 2 2 1 1 1 3 1 2 1 1 1 1 2 2 1 2 1 D:z2 P:z D:xz D:xy S S P:x P:x P:z S D:xy P:z P:x D:x2-y2 S P:z P:x S P:x P:x P:x -3.877 -9.204 -3.877 -3.877 -4.288 -4.288 -9.204 -9.204 -9.204 0.881 -3.877 -0.729 -9.204 -3.877 -6.626 -9.204 -0.729 -4.288 -9.204 9.644 -9.204 1.00 1.33 1.00 1.00 1.00 1.00 1.33 1.33 1.33 0.00 1.00 0.00 1.33 1.00 1.00 1.33 0.00 1.00 1.33 0.00 1.33 1 7 1 2 2 1 12 6 6 1 1 1 5 2 14 12 1 3 7 12 4 Mo O Mo Mo Mo Mo O O O Mo Mo Mo O Mo H O Mo Mo O O O -0.847 0.00 64 A 17.03 12.33 9.15 7.40 4.80 4.79 4.04 3.93 3.61 3.53 3.06 2.98 2.85 2.22 1.85 1.69 -1.22 1.22 1.15 1.13 -1.11 1.06 1 1 1 1 2 1 2 1 1 2 1 1 3 1 2 1 2 1 3 1 2 1 D:z2 P:z D:xz D:yz S P:z P:z D:x2-y2 P:z S D:z2 P:z S D:xy S P:y P:z D:xz S P:y P:z P:y -3.877 -9.204 -3.877 -3.877 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10 11 1 6 10 3 12 Mo Mo Mo O Mo O Mo O Mo Mo O Mo Mo Mo O Mo Mo Mo O O O Mo O O Mo O -0.601 0.00 66 A 20.53 8.91 8.25 7.46 7.32 5.72 4.73 4.24 4.02 3.51 3.40 2.39 2.17 1.93 1.81 1.58 1.41 1.41 -1.39 1.39 1.36 1.15 1.09 1.04 2 3 1 1 1 1 2 1 3 1 1 1 1 1 2 1 1 3 2 1 1 1 1 2 S S D:x2-y2 P:y D:yz D:yz S D:xy S D:xy P:y P:y S P:y S D:xy D:z2 S P:y P:y P:x P:x D:z2 S -4.288 0.881 -3.877 -9.204 -3.877 -3.877 -4.288 -3.877 0.881 -3.877 -9.204 -9.204 -6.626 -9.204 2.536 -3.877 -3.877 0.881 9.644 -9.204 -9.204 -9.204 -3.877 -4.288 1.00 0.00 1.00 1.33 1.00 1.00 1.00 1.00 0.00 1.00 1.33 1.33 1.00 1.33 0.00 1.00 1.00 0.00 0.00 1.33 1.33 1.33 1.00 1.00 1 1 3 8 2 3 2 3 3 2 9 10 14 11 14 1 1 2 8 12 12 6 3 3 Mo Mo Mo O Mo Mo Mo Mo Mo Mo O O H O H Mo Mo Mo O O O O Mo Mo -0.295 0.00 67 A 31.74 17.99 17.69 7.33 6.95 5.11 4.86 4.64 -2.08 2.06 1.83 2 3 2 1 2 1 2 3 2 3 1 S S S S S D:z2 S S P:y S P:z -4.288 0.881 -4.288 -6.626 -4.288 -3.877 2.536 0.881 -0.729 0.881 -9.204 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1.33 3 3 1 14 2 3 14 1 2 2 11 Mo Mo Mo H Mo Mo H Mo Mo Mo O -0.183 0.00 68 A 37.98 13.87 7.37 6.52 5.09 4.61 4.27 2.73 2.38 2.04 -1.54 1.50 -1.50 1.48 1.38 -1.28 1.17 1 1 1 1 2 1 2 1 3 1 2 1 2 1 1 2 1 D:z2 P:z P:z P:z P:z D:xz S P:z S D:x2-y2 P:z D:xy P:z P:y P:x P:z D:yz -3.877 -9.204 -9.204 -9.204 -0.729 -3.877 -4.288 -9.204 0.881 -3.877 9.644 -3.877 9.644 -9.204 -9.204 9.644 -3.877 1.00 1.33 1.33 1.33 0.00 1.00 1.00 1.33 0.00 1.00 0.00 1.00 0.00 1.33 1.33 0.00 1.00 3 11 9 10 3 3 3 8 3 3 8 3 10 9 10 9 3 Mo O O O Mo Mo Mo O Mo Mo O Mo O O O O Mo -0.124 0.00 69 A 14.19 14.14 12.89 12.42 8.56 6.14 5.73 5.38 3.80 2.72 2.08 1.70 -1.50 -1.35 1.20 1.17 1.11 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 D:xz D:x2-y2 D:xy P:x P:x P:x D:yz P:x P:y P:x D:z2 D:z2 P:x P:x D:xy D:x2-y2 P:x -3.877 -3.877 -3.877 -9.204 -9.204 -9.204 -3.877 -0.729 -9.204 -9.204 -3.877 -3.877 9.644 9.644 -3.877 -3.877 -9.204 1.00 1.00 1.00 1.33 1.33 1.33 1.00 0.00 1.33 1.33 1.00 1.00 0.00 0.00 1.00 1.00 1.33 3 3 3 10 9 11 3 3 9 8 3 2 11 8 2 2 5 Mo Mo Mo O O O Mo Mo O O Mo Mo O O Mo Mo O 0.381 0.00 70 A 58.01 24.87 11.15 8.83 6.49 -3.47 3.40 -2.83 -1.86 1.60 -1.27 2 2 3 3 1 2 2 2 2 4 2 S S S S S P:y S P:y P:z S P:y -4.288 -4.288 0.881 0.881 -6.626 -0.729 2.536 -0.729 -0.729 10.704 9.644 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 2 3 3 2 14 3 14 1 2 2 8 Mo Mo Mo Mo H Mo H Mo Mo Mo O 1.140 0.00 71 A 45.53 26.73 15.51 9.90 -4.48 2.80 2.67 -2.53 1.80 1.46 1.37 -1.08 1 2 2 3 2 1 2 2 3 3 1 2 S S S S P:x P:x S D:xy S S P:x P:z -6.626 -4.288 2.536 0.881 9.644 -9.204 -4.288 3.475 41.229 0.881 10.872 -0.729 1.00 1.00 0.00 0.00 0.00 1.33 1.00 0.00 0.00 0.00 0.00 0.00 14 1 14 1 13 13 2 1 14 2 14 1 H Mo H Mo O O Mo Mo H Mo H Mo Mar22-2023 18:13:04 Nodes: 1 Procs: 1 Mar22-2023 18:13:04 Nodes: 1 Procs: 1 0 Mar22-2023 18:13:05 Nodes: 1 Procs: 1 Mar22-2023 18:13:05 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar22-2023 18:13:06 Nodes: 1 Procs: 1 Mar22-2023 18:13:06 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar22-2023 18:13:07 Nodes: 1 Procs: 28 *** (NO TITLE) *** -1