NOSYM 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Sep05-2023 11:04:34 Hydrogen (TZP) SINGLE POINT DFT Becke88 Perdew86 TZP TZP TZP 191.93640000000002 AuxInfo=1/1/N:1;5;7;3;4;2;6/rA:13nMoO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.029,.2103,.0702;-.9334,.0883,1.7965;.8016,-.172,-.5554;-2.4198,1.5747,-.0529;-1.113,.8801,-2.3698;-1.8025,-1.2545,-.4463;.2526,2.2519,.1324;1.0698,2.1474,-.3964;-.2129,3.0183,-.2583;-2.5608,1.8532,-.9817;-1.5846,.1672,-2.848;-.1864,.7837,-2.6729;.8612,-1.0729,-.9335;/R:/0/N:1,3,4,2,6;5;7/E:(2,3)(4,5);;/CRV:4.1,5.1;; 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 Sep05-2023 11:04:31 1 1 Molybdenum TZP 3d t21.O ADF 2019 Sep05-2023 11:04:32 1 1 Oxygen TZP 1s t21.H ADF 2019 Sep05-2023 11:04:30 1 1 Hydrogen TZP 10.83 2.41 13.92 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 -9.702 -9.319 -9.292 -8.798 -8.351 -8.254 -7.940 -7.449 -7.349 -7.242 -3.221 -2.995 -2.824 -0.948 -0.486 -0.206 0.497 0.563 0.673 1.788 A A A A A A A A A A A A A A A A A A A A 0.00000000010803 0.00003806828128 0.00004325911176 1 2 3 4 5 6 7 8 9 10 11 12 13 Mo O O O O O O H H H H H H 2.2413 -0.7183 -0.7998 -0.7750 -0.7065 -0.7260 -0.6692 0.3768 0.3829 0.3107 0.3832 0.3899 0.3100 2.0465 1.9743 1.8768 1.8801 1.8571 1.9721 1.8485 0.5432 0.5396 0.5782 0.5413 0.5318 0.5855 6.0908 4.7120 4.8921 4.8643 4.8147 4.7211 4.7861 0.0800 0.0775 0.1111 0.0755 0.0783 0.1045 3.6214 0.0320 0.0310 0.0307 0.0347 0.0328 0.0345 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 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 Mo O O O O O O H H H H H H 3.121407 -0.990397 -0.680256 -0.695156 -0.243147 -0.987036 -0.260315 0.136990 0.140033 0.093102 0.138133 0.130591 0.096051 2.238240 -0.730742 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D:xy -24.141 -24.141 -3.877 2.00 2.00 1.00 6 2 1 O O Mo -22.677 2.00 10 A 56.33 34.06 5.78 1.72 1 1 1 1 S S D:z2 P:z -24.141 -24.141 -3.877 -38.731 2.00 2.00 1.00 2.00 2 6 1 1 O O Mo Mo -14.162 2.00 11 A 40.56 21.30 12.23 12.15 3.37 2.37 2.02 1 1 1 1 1 2 2 P:x P:y S S P:y S S -9.204 -9.204 -6.626 -6.626 -9.204 2.536 2.536 1.33 1.33 1.00 1.00 1.33 0.00 0.00 7 7 9 8 3 9 8 O O H H O H H -13.905 2.00 12 A 54.52 12.57 12.53 10.20 2.37 2.25 1 1 1 1 2 2 P:x S S P:y S S -9.204 -6.626 -6.626 -9.204 2.536 2.536 1.33 1.00 1.00 1.33 0.00 0.00 5 11 12 5 12 11 O H H O H H -12.409 2.00 13 A 30.23 8.41 8.27 8.03 4.99 4.05 3.88 3.73 2.86 2.76 2.57 2.18 2.11 1.97 1.77 1.60 1.26 1.15 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 P:z P:y S P:y D:z2 P:x P:x P:z P:z S S D:xy S D:xz P:y D:x2-y2 P:x D:yz -9.204 -9.204 -6.626 -9.204 -3.877 -9.204 -9.204 -9.204 -9.204 -24.141 -6.626 -3.877 2.536 -3.877 -9.204 -3.877 -9.204 -3.877 1.33 1.33 1.00 1.33 1.00 1.33 1.33 1.33 1.33 2.00 1.00 1.00 0.00 1.00 1.33 1.00 1.33 1.00 4 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7 1 1 9 6 4 3 8 5 6 3 2 1 1 O O O Mo O O Mo Mo H O O O H O O O O Mo Mo -10.890 2.00 16 A 33.92 14.59 7.95 5.92 5.83 3.69 3.64 2.48 2.25 2.05 1.55 1.54 1.52 1.23 1.20 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 P:z P:y P:x S P:x P:y P:y S S D:xy P:z S D:x2-y2 P:y P:z -9.204 -9.204 -9.204 -24.141 -9.204 -9.204 -9.204 -6.626 -6.626 -3.877 -9.204 -4.288 -3.877 -9.204 -9.204 1.33 1.33 1.33 2.00 1.33 1.33 1.33 1.00 1.00 1.00 1.33 1.00 1.00 1.33 1.33 5 5 4 5 5 7 4 12 11 1 4 1 1 3 2 O O O O O O O H H Mo O Mo Mo O O -10.246 2.00 17 A 16.86 16.36 15.89 12.26 10.70 3.87 3.69 2.54 2.07 1.97 1.94 1.77 1.54 1.27 1.18 1.15 -1.04 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 D:z2 P:z P:z P:y D:yz P:y P:z P:x P:z D:x2-y2 S D:z2 P:z P:z P:x P:y D:yz -3.877 -9.204 -9.204 -9.204 -3.877 -9.204 -9.204 -9.204 -9.204 -3.877 -24.141 3.475 -9.204 -9.204 -9.204 -9.204 3.475 1.00 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.00 2.00 0.00 1.33 1.33 1.33 1.33 0.00 1 2 6 2 1 5 5 4 7 1 2 1 4 3 3 6 1 Mo O O O Mo O O O O Mo O Mo O O O O Mo -9.880 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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z D:yz P:z D:xz P:y P:z P:y P:y D:xy P:x P:x P:z P:y S P:x S D:z2 -9.204 -9.204 -3.877 -9.204 -3.877 -9.204 -9.204 -9.204 -9.204 -3.877 -9.204 -9.204 -9.204 -9.204 -6.626 -9.204 -24.141 -3.877 1.33 1.33 1.00 1.33 1.00 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.00 1.33 2.00 1.00 3 2 1 7 1 2 4 5 6 1 2 6 6 3 10 7 4 1 O O Mo O Mo O O O O Mo O O O O H O O Mo -9.292 2.00 21 A 26.19 16.06 8.78 8.61 7.41 5.31 4.62 3.44 2.15 1.62 1.60 1.54 1.52 1.08 1 1 1 1 1 1 1 1 1 1 2 1 1 1 P:x P:x P:y D:x2-y2 P:z P:z D:xy P:x P:x P:z P:x P:y P:x S -9.204 -9.204 -9.204 -3.877 -9.204 -9.204 -3.877 -9.204 -9.204 -9.204 -0.729 -9.204 -9.204 -24.141 1.33 1.33 1.33 1.00 1.33 1.33 1.00 1.33 1.33 1.33 0.00 1.33 1.33 2.00 6 4 5 1 7 4 1 2 3 6 1 3 5 5 O O O Mo O O Mo O O O Mo O O O -8.798 2.00 22 A 15.10 12.26 11.08 9.74 9.40 4.28 4.27 4.01 3.57 3.44 2.98 2.97 1.77 1.74 1.50 1.18 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:y P:z P:z P:x P:y P:z D:x2-y2 P:z P:z S P:x P:y D:z2 D:xy -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -3.877 -9.204 -9.204 -24.141 -9.204 -9.204 -3.877 -3.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 2.00 1.33 1.33 1.00 1.00 5 6 3 4 5 2 6 3 3 1 4 7 3 5 7 1 1 O O O O O O O O O Mo O O O O O Mo Mo -8.351 2.00 23 A 22.71 17.51 10.31 9.55 8.81 8.02 4.76 4.64 4.59 1.26 1.00 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:x P:z P:z P:y P:y P:y D:x2-y2 P:y -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 1.00 1.33 7 7 7 6 6 5 6 2 5 1 3 O O O O O O O O O Mo O -8.254 2.00 24 A 29.24 15.93 10.46 8.62 7.29 6.17 5.35 5.26 1.90 1.13 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z P:y P:z P:y P:z P:y P:x P:y -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 2 3 5 6 6 5 3 3 6 4 O O O O O O O O O O -7.940 2.00 25 A 18.60 17.89 14.41 10.60 7.06 6.40 3.89 3.24 2.95 2.76 1.59 1.18 1.17 1 1 1 1 1 1 1 1 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1.02 1 1 1 3 1 1 1 1 1 1 1 2 1 1 1 2 1 2 2 2 1 1 2 D:z2 D:xy P:z S D:x2-y2 P:x P:y P:y D:xz P:z S P:z S D:yz P:y S P:z S S S P:x S P:y -3.877 -3.877 -9.204 0.881 -3.877 -9.204 -9.204 -9.204 -3.877 -9.204 -6.626 -0.729 -6.626 -3.877 -9.204 -4.288 -9.204 2.536 2.536 2.536 -9.204 -6.626 -0.729 1.00 1.00 1.33 0.00 1.00 1.33 1.33 1.33 1.00 1.33 1.00 0.00 1.00 1.00 1.33 1.00 1.33 0.00 0.00 0.00 1.33 1.00 0.00 1 1 2 1 1 3 4 6 1 3 11 1 12 1 2 1 6 12 11 10 4 9 1 Mo Mo O Mo Mo O O O Mo O H Mo H Mo O Mo O H H H O H Mo -0.206 0.00 34 A 20.20 11.44 8.55 8.23 6.57 5.09 4.66 4.19 4.07 3.04 2.91 1.78 1.75 1.48 1.48 1.44 1.26 1.25 1.12 1.11 1.09 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 2 D:z2 D:xy P:z P:y D:x2-y2 D:yz S P:z S P:z P:x S S P:x S S S P:y D:xz P:y S -3.877 -3.877 -9.204 -9.204 -3.877 -3.877 -6.626 -9.204 -6.626 -0.729 -9.204 2.536 -6.626 -9.204 -6.626 2.536 -24.141 -9.204 -3.877 -0.729 2.536 1.00 1.00 1.33 1.33 1.00 1.00 1.00 1.33 1.00 0.00 1.33 0.00 1.00 1.33 1.00 0.00 2.00 1.33 1.00 0.00 0.00 1 1 2 6 1 1 9 6 8 1 6 9 12 3 11 8 7 4 1 1 11 Mo Mo O O Mo Mo H O H Mo O H H O H H O O Mo Mo H 0.497 0.00 35 A 20.24 13.57 13.42 10.93 9.23 6.42 6.03 5.74 5.71 -5.13 -3.76 3.34 -2.92 2.60 2.42 -2.34 1.90 -1.85 1.69 1.64 1.59 1.23 -1.21 1.19 1 1 2 2 1 1 2 1 2 2 2 1 2 1 1 2 2 2 1 1 1 1 2 1 S S S S S S S D:z2 S P:y D:z2 S P:z P:y D:xy P:y S D:xy P:z P:z D:x2-y2 P:y P:z D:yz -6.626 -6.626 2.536 2.536 -6.626 -6.626 2.536 -3.877 2.536 -0.729 3.475 -6.626 -0.729 -9.204 -3.877 9.644 2.536 3.475 -9.204 -9.204 -3.877 -9.204 9.644 -3.877 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.33 1.00 0.00 0.00 0.00 1.33 1.33 1.00 1.33 0.00 1.00 9 11 9 11 8 13 8 1 13 1 1 12 1 7 1 7 12 1 2 5 1 6 5 1 H H H H H H H Mo H Mo Mo H Mo O Mo O H Mo O O Mo O O Mo 0.563 0.00 36 A 24.78 23.80 10.38 10.22 8.12 7.95 -5.92 5.78 5.54 -5.21 4.99 4.29 2.97 1.97 1.25 -1.14 -1.13 1.11 -1.09 2 3 1 1 1 1 2 2 2 2 2 2 1 2 1 2 2 1 2 S S S S S S P:z S S P:y S S S S P:y D:yz P:z P:z P:x -4.288 0.881 -6.626 -6.626 -6.626 -6.626 -0.729 2.536 2.536 -0.729 2.536 2.536 -6.626 2.536 -9.204 3.475 9.644 -9.204 -0.729 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.33 0.00 0.00 1.33 0.00 1 1 11 10 12 13 1 10 13 1 11 12 9 9 3 1 5 5 1 Mo Mo H H H H Mo H H Mo H H H H O Mo O O Mo 0.673 0.00 37 A 17.36 14.52 13.32 12.60 12.04 -11.33 11.11 10.23 8.69 6.77 4.81 -3.14 -1.45 -1.15 1 1 1 3 2 2 2 2 2 1 2 2 2 2 S S S S S P:x S S S S S D:xz P:z P:x -6.626 -6.626 -6.626 0.881 -4.288 -0.729 2.536 2.536 2.536 -6.626 2.536 3.475 -0.729 9.644 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 13 8 10 1 1 1 13 10 8 12 12 1 1 7 H H H Mo Mo Mo H H H H H Mo Mo O 1.788 0.00 38 A 34.62 14.28 13.54 13.15 6.01 5.29 -5.03 4.57 -4.11 3.15 -3.09 3.06 2.50 2.20 1.89 -1.50 1.31 -1.25 1.25 1.25 -1.15 1.12 -1.08 1 1 1 1 2 2 2 3 2 1 2 2 1 1 3 2 1 2 2 1 2 2 2 S S S S S S P:y S P:x P:y D:xy S P:x S S P:y D:x2-y2 P:y D:x2-y2 P:y P:z S S -6.626 -6.626 -6.626 -6.626 2.536 2.536 9.644 0.881 9.644 -9.204 3.475 2.536 -9.204 -6.626 41.229 9.644 -3.877 9.644 3.475 10.872 9.644 -4.288 2.536 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 1.33 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 13 8 9 10 10 13 3 1 7 3 1 8 7 12 13 4 1 7 1 13 4 1 9 H H H H H H O Mo O O Mo H O H H O Mo O Mo H O Mo H 2.060 0.00 39 A 36.30 26.66 15.77 12.22 -6.52 6.19 -2.98 -2.85 2.06 2.04 1.65 1.44 1.36 1.15 1.14 1 1 1 1 2 1 2 2 1 2 2 2 3 1 1 S S S S P:x P:x S P:y P:y D:x2-y2 D:xz S S P:z P:y -6.626 -6.626 -6.626 -6.626 9.644 -9.204 2.536 9.644 -9.204 3.475 3.475 2.536 41.229 -9.204 -9.204 1.00 1.00 1.00 1.00 0.00 1.33 0.00 0.00 1.33 0.00 0.00 0.00 0.00 1.33 1.33 11 12 10 9 5 5 12 5 5 1 1 10 11 4 7 H H H H O O H O O Mo Mo H H O O Sep05-2023 11:04:30 Nodes: 1 Procs: 1 Sep05-2023 11:04:30 Nodes: 1 Procs: 1 0 Sep05-2023 11:04:31 Nodes: 1 Procs: 1 Sep05-2023 11:04:31 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Sep05-2023 11:04:32 Nodes: 1 Procs: 1 Sep05-2023 11:04:32 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Sep05-2023 11:04:34 Nodes: 1 Procs: 28 *** (NO TITLE) *** 0