NOSYM -2 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Sep15-2023 13:52:19 Hydrogen (TZP) SINGLE POINT DFT B3LYP == Not Default == TZP TZP TZP 260.9449 AuxInfo=1/1/N:8;5;4;6;9;1/rA:9nTaHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:1.6635,1.3999,2.9681;3.2272,.1665,1.4198;3.9507,2.3957,3.5206;2.0204,2.9124,4.3441;3.7538,1.6811,2.8849;.8527,.2009,4.0764;1.166,3.2454,4.6787;2.2583,.0897,1.4998;.3781,2.2648,2.0057;/R:/0/N:4,5,8,6,9,1/E:(1,2,3)(4,5)/CRV:4.1,5.1 Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.Ta ADF 2019 Sep15-2023 13:52:13 1 1 Tantalum TZP 4d t21.H ADF 2019 Sep15-2023 13:52:11 1 1 Hydrogen TZP t21.O ADF 2019 Sep15-2023 13:52:17 1 1 Oxygen TZP 1s 22.54 2.94 26.06 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 -8.576 -8.413 -8.158 -7.699 -7.467 -6.966 -6.917 -6.852 -6.391 -6.193 0.122 0.881 1.374 1.546 1.574 2.231 2.670 2.906 3.661 4.233 A A A A A A A A A A A A A A A A A A A A 0.00000000006397 0.00003688154311 0.00004626824209 1 2 3 4 5 6 7 8 9 Ta H H O O O H O O 2.2249 0.3022 0.3134 -0.9774 -1.0064 -1.0922 0.2956 -0.9678 -1.0924 2.1286 0.5833 0.5741 1.8696 1.8715 1.9292 0.5958 1.8702 1.9291 6.1390 0.1145 0.1125 5.0783 5.1059 5.1394 0.1086 5.0695 5.1397 2.4757 0.0000 0.0000 0.0295 0.0290 0.0236 0.0000 0.0281 0.0236 14.0317 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 Ta H H O O O H O O 2.362298 0.041475 0.032917 -0.711894 -0.729363 -1.149272 0.040449 -0.740058 -1.146553 1.941095 0.365468 0.276039 -0.863381 -0.913384 -1.060790 0.295067 -0.986633 -1.053482 1.980117 0.177280 0.212628 -1.031748 -0.723433 -1.092368 0.412220 -0.842748 -1.091947 -13.74099893 -11.24161432 -27.23358500 32.50933860 18.88138687 -19.70621896 -46.40489092 26.63792667 -31.78091604 -45.51931355 -35.9794 70.9631 -25.5682 -79.0982 -9.4420 -79.1247 -25.202 2.00 5 A 43.15 13.16 12.93 10.14 5.76 1.96 1.88 1.73 1.67 1.63 1.43 1.18 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 F:xyz S S S F:z S S S F:x S S F:z2y F:y -26.429 -26.243 -26.243 -26.243 -26.429 -6.641 -26.243 -26.243 -26.429 -6.641 -6.641 -26.429 -26.429 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 1.00 2.00 2.00 1 8 5 6 1 2 7 9 1 4 3 1 1 Ta O O O Ta H O O Ta H H Ta Ta -25.074 2.00 6 A 34.97 33.03 10.23 6.84 5.12 3.76 2.24 1.16 1 1 1 1 1 1 1 1 F:z2y F:z S S F:z3 F:y F:xyz S -26.429 -26.429 -26.243 -26.243 -26.429 -26.429 -26.429 -6.641 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1 1 5 8 1 1 1 4 Ta Ta O O Ta Ta Ta H -25.038 2.00 7 A 38.07 30.54 12.30 6.03 3.63 3.58 2.91 1 1 1 1 1 1 1 F:x F:z2x F:y S S F:xyz S -26.429 -26.429 -26.429 -26.243 -26.243 -26.429 -26.243 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1 1 1 6 8 1 5 Ta Ta Ta O O Ta O -24.977 2.00 8 A 47.37 25.13 20.16 4.07 1.11 1 1 1 1 1 F:z3 F:z2y F:y F:x F:xyz -26.429 -26.429 -26.429 -26.429 -26.429 2.00 2.00 2.00 2.00 2.00 1 1 1 1 1 Ta Ta Ta Ta Ta -24.920 2.00 9 A 59.09 36.01 3.09 1.08 1 1 1 1 F:z2x F:x F:y F:z2y -26.429 -26.429 -26.429 -26.429 2.00 2.00 2.00 2.00 1 1 1 1 Ta Ta Ta Ta -24.919 2.00 10 A 43.63 36.50 7.51 6.64 4.96 1 1 1 1 1 F:z3 F:y F:x F:z F:z2y -26.429 -26.429 -26.429 -26.429 -26.429 2.00 2.00 2.00 2.00 2.00 1 1 1 1 1 Ta Ta Ta Ta Ta -24.899 2.00 11 A 41.73 23.01 19.78 6.94 5.21 2.67 1 1 1 1 1 1 F:z F:z2y F:y F:xyz F:x F:z2x -26.429 -26.429 -26.429 -26.429 -26.429 -26.429 2.00 2.00 2.00 2.00 2.00 2.00 1 1 1 1 1 1 Ta Ta Ta Ta Ta Ta -24.858 2.00 12 A 38.11 18.50 15.38 13.24 4.87 2.65 2.28 1.86 1 1 1 1 1 1 1 1 F:xyz S S S F:z S S S -26.429 -26.243 -26.243 -26.243 -26.429 -6.641 -6.641 -6.641 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1 5 8 6 1 4 2 3 Ta O O O Ta H H H -24.407 2.00 13 A 34.40 32.58 9.00 7.21 5.00 4.72 1.48 1.13 1 1 1 1 1 1 1 1 S S F:z2y F:z S S F:z3 P:x -26.243 -26.243 -26.429 -26.429 -6.641 -6.641 -26.429 -9.877 2.00 2.00 2.00 2.00 1.00 1.00 2.00 1.33 5 8 1 1 2 4 1 8 O O Ta Ta H H Ta O -24.305 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1 1 1 1 1 1 1 P:z P:y P:y P:z P:z P:y P:y P:y -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 6 6 9 8 5 5 7 8 O O O O O O O O -6.852 2.00 29 A 25.56 24.12 20.98 7.23 7.21 3.51 2.30 2.27 1 1 1 1 1 1 1 1 P:x P:z P:y P:y P:z P:x P:y P:y -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 6 7 9 7 9 7 6 8 O O O O O O O O -6.391 2.00 30 A 15.57 14.90 13.41 11.76 11.75 10.86 9.91 8.67 1.54 1 1 1 1 1 1 1 1 1 P:y P:z P:y P:z P:z P:y P:z P:y D:z2 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -3.278 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.60 7 7 9 5 9 8 8 5 1 O O O O O O O O Ta -6.193 2.00 31 A 44.15 35.05 7.19 5.57 1.45 1.29 1.22 1.06 1 1 1 1 1 1 1 1 P:x P:x P:y P:z P:z P:y P:z P:z -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 7 9 9 9 7 8 8 5 O O O O O O O O 0.122 0.00 32 A 35.82 15.59 12.53 8.56 8.31 8.29 6.08 2.83 3 2 2 2 2 1 1 1 S S S S S S 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O O O O Ta O H O O 1.546 0.00 35 A 45.94 16.97 5.18 4.97 4.75 3.27 3.20 2.81 2.58 2.09 2.05 2.05 1.29 1.03 1 1 2 1 1 1 2 1 1 1 1 2 2 3 D:z2 D:x2-y2 D:z2 P:z P:y P:y D:x2-y2 P:z S P:z P:y S S S -3.278 -3.278 3.659 -9.877 -9.877 -9.877 3.659 -9.877 -6.641 -9.877 -9.877 2.836 -5.945 1.493 0.60 0.60 0.00 1.33 1.33 1.33 0.00 1.33 1.00 1.33 1.33 0.00 2.00 0.00 1 1 1 7 7 9 1 9 3 5 8 3 1 1 Ta Ta Ta O O O Ta O H O O H Ta Ta 1.574 0.00 36 A 41.56 37.24 17.55 11.03 -8.97 4.55 -2.33 1.74 -1.36 -1.18 1.00 1 2 2 3 2 1 2 2 2 2 1 S S S S P:x D:z2 P:x D:z2 P:y P:y S -6.641 2.836 -5.945 1.493 0.004 -3.278 10.312 3.659 10.312 0.004 -6.641 1.00 0.00 2.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 1.00 3 3 1 1 1 1 6 1 6 1 4 H H Ta Ta Ta Ta O Ta O Ta H 2.231 0.00 37 A 25.16 19.65 11.13 8.28 8.07 7.43 6.46 4.80 4.75 2.87 -2.48 1.98 1.94 -1.83 1.70 1.47 -1.41 -1.35 1.24 -1.23 -1.10 1 1 2 2 2 1 2 1 3 1 2 3 1 2 1 3 2 2 2 2 2 S S S S S D:yz S S S D:xy P:x S P:x D:yz D:xz S D:xz P:x P:x D:xy S -6.641 -6.641 2.836 -5.945 2.836 -3.278 2.836 -6.641 1.493 -3.278 10.312 42.560 -9.877 3.659 -3.278 42.560 3.659 10.312 0.004 3.659 26.213 1.00 1.00 0.00 2.00 0.00 0.60 0.00 1.00 0.00 0.60 0.00 0.00 1.33 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.00 2 4 2 1 4 1 3 3 1 1 5 4 5 1 1 2 1 8 1 1 8 H H H Ta H Ta H H Ta Ta O H O Ta Ta H Ta O Ta Ta O 2.670 0.00 38 A 26.62 25.93 11.32 11.18 3.52 3.46 3.43 3.19 2.69 2.67 -2.57 2.50 -2.05 -1.70 1.54 1.08 1 1 2 2 1 2 1 1 1 1 2 1 2 2 2 2 D:xz D:xy P:z P:y P:z D:xz P:y P:z P:y P:z P:z P:y P:y P:x D:xy D:x2-y2 -3.278 -3.278 0.004 0.004 -9.877 3.659 -9.877 -9.877 -9.877 -9.877 10.312 -9.877 10.312 10.312 3.659 3.659 0.60 0.60 0.00 0.00 1.33 0.00 1.33 1.33 1.33 1.33 0.00 1.33 0.00 0.00 0.00 0.00 1 1 1 1 6 1 7 7 6 9 6 9 6 7 1 1 Ta Ta Ta Ta O Ta O O O O O O O O Ta Ta 2.906 0.00 39 A 28.49 19.95 11.67 9.93 9.88 6.25 3.37 3.20 -2.67 2.64 -2.56 -2.10 1.68 1.65 1.33 -1.22 1.01 1 1 1 1 1 2 1 1 2 1 2 2 2 3 2 2 1 D:x2-y2 D:yz P:x P:x D:z2 P:x P:x D:xy P:x P:y P:x D:yz S S D:x2-y2 P:y P:z -3.278 -3.278 -9.877 -9.877 -3.278 0.004 -9.877 -3.278 10.312 -9.877 10.312 3.659 -5.945 1.493 3.659 10.312 -9.877 0.60 0.60 1.33 1.33 0.60 0.00 1.33 0.60 0.00 1.33 0.00 0.00 2.00 0.00 0.00 0.00 1.33 1 1 7 9 1 1 6 1 9 9 7 1 1 1 1 9 9 Ta Ta O O Ta Ta O Ta O O O Ta Ta Ta Ta O O 3.661 0.00 40 A 26.38 24.46 23.43 12.38 -7.08 6.10 5.03 4.11 3.38 -3.09 2.61 2.46 -2.39 -1.79 1.45 -1.38 -1.35 1.17 1.07 1.01 2 1 2 1 2 2 2 1 1 2 1 2 2 2 1 2 2 1 1 1 D:yz D:yz D:xy D:x2-y2 P:x D:xz S D:z2 P:x P:x S P:x P:y P:y P:y P:x P:z P:y P:z S 3.659 -3.278 3.659 -3.278 10.312 3.659 2.836 -3.278 -9.877 10.312 -6.641 0.004 10.312 10.312 -9.877 10.312 10.312 -9.877 -9.877 -26.243 0.00 0.60 0.00 0.60 0.00 0.00 0.00 0.60 1.33 0.00 1.00 0.00 0.00 0.00 1.33 0.00 0.00 1.33 1.33 2.00 1 1 1 1 8 1 2 1 6 5 3 1 6 9 5 6 7 6 5 8 Ta Ta Ta Ta O Ta H Ta O O H Ta O O O O O O O O 4.233 0.00 41 A 66.04 17.62 16.53 8.05 7.34 -5.29 -5.00 -3.67 -2.61 -2.60 2.19 -2.13 2.08 -1.63 1.29 1.27 -1.26 2 2 2 2 1 1 2 2 2 2 1 2 2 2 2 1 2 D:x2-y2 D:z2 D:xz D:yz D:x2-y2 S P:x P:z P:x P:x D:z2 P:y P:x P:y S P:x P:z 3.659 3.659 3.659 3.659 -3.278 -6.641 10.312 10.312 10.312 10.312 -3.278 10.312 10.312 10.312 2.836 -9.877 10.312 0.00 0.00 0.00 0.00 0.60 1.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 1.33 0.00 1 1 1 1 1 3 7 9 9 8 1 7 6 9 4 8 6 Ta Ta Ta Ta Ta H O O O O Ta O O O H O O 4.458 0.00 42 A 83.41 23.17 10.70 -4.30 -4.09 -4.09 -3.93 -3.87 -3.36 -2.84 -2.56 2.53 1.23 1.07 2 2 1 2 2 2 2 2 2 2 2 1 1 2 D:z2 D:x2-y2 D:z2 P:y P:z P:y P:z P:z P:y P:z P:y D:x2-y2 P:y D:xy 3.659 3.659 -3.278 10.312 10.312 10.312 10.312 10.312 10.312 10.312 10.312 -3.278 -9.877 3.659 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.60 1.33 0.00 1 1 1 8 5 5 8 7 7 9 9 1 5 1 Ta Ta Ta O O O O O O O O Ta O Ta 5.122 0.00 43 A 40.63 18.33 11.35 6.56 6.28 3.45 2.98 2.51 -2.37 2.10 1.97 1.91 1.87 1.77 -1.75 -1.48 -1.43 1.38 1.36 1.22 -1.11 1.02 2 2 1 2 1 1 2 2 2 2 1 1 1 1 2 1 3 1 2 1 2 1 D:xz D:yz D:yz S D:x2-y2 P:y P:x P:z P:x S P:z P:z P:z D:z2 S S S D:xy S S P:z D:xz 3.659 3.659 -3.278 -5.945 -3.278 -9.877 0.004 0.004 10.312 2.836 -9.877 -9.877 -9.877 -3.278 26.213 -6.641 1.493 -3.278 2.836 -6.641 10.312 -3.278 0.00 0.00 0.60 2.00 0.60 1.33 0.00 0.00 0.00 0.00 1.33 1.33 1.33 0.60 0.00 1.00 0.00 0.60 0.00 1.00 0.00 0.60 1 1 1 1 1 5 1 1 5 3 8 7 5 1 7 3 1 1 2 4 7 1 Ta Ta Ta Ta Ta O Ta Ta O H O O O Ta O H Ta Ta H H O Ta 5.246 0.00 44 A 58.24 18.55 7.15 3.28 3.18 2.94 -2.68 2.20 1.99 1.94 1.92 1.63 -1.62 1.37 -1.19 -1.09 1.09 -1.08 -1.04 1.03 2 2 2 1 2 2 2 1 2 1 1 2 2 1 2 2 1 2 2 1 D:xy D:xz D:x2-y2 D:yz S P:y S P:x P:z P:y D:x2-y2 P:x P:y P:z P:x P:y P:y S P:z P:z 3.659 3.659 3.659 -3.278 -5.945 0.004 26.213 -9.877 0.004 -9.877 -3.278 0.004 10.312 -9.877 10.312 10.312 -9.877 26.213 10.312 -9.877 0.00 0.00 0.00 0.60 2.00 0.00 0.00 1.33 0.00 1.33 0.60 0.00 0.00 1.33 0.00 0.00 1.33 0.00 0.00 1.33 1 1 1 1 1 1 9 9 1 9 1 1 6 9 9 7 7 7 6 5 Ta Ta Ta Ta Ta Ta O O Ta O Ta Ta O O O O O O O O Sep15-2023 13:52:11 Nodes: 1 Procs: 1 Sep15-2023 13:52:11 Nodes: 1 Procs: 1 0 Sep15-2023 13:52:12 Nodes: 1 Procs: 1 Sep15-2023 13:52:13 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Sep15-2023 13:52:17 Nodes: 1 Procs: 1 Sep15-2023 13:52:17 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Sep15-2023 13:52:19 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2