NOSYM -1 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jun23-2023 10:46:31 Hydrogen (TZP) SINGLE POINT DFT B3LYP == Not Default == TZP TZP TZP 479.67579999999987 AuxInfo=1/1/N:3;4;5;6;7;8;9;1;2/rA:10nWWOO1OO1O1O1O1H/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;/rC:-.231,5.9621,2.4583;-.9068,3.4301,5.068;-.1872,1.6861,4.8871;.6302,5.3709,1.0356;-.1022,4.6523,3.9054;-1.909,6.2696,2.0121;-.6031,3.9269,6.7069;.5013,7.4862,2.965;-2.6237,3.4133,4.8176;-.6458,1.0748,4.2726;/R:/0/N:3,7,9,4,6,8,5,2,1/E:(2,3)(4,5,6)/CRV:2.1,3.1,4.1,5.1,6.1 Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.W ADF 2019 Jun23-2023 10:46:26 1 1 Tungsten TZP 4d t21.O ADF 2019 Jun23-2023 10:46:24 1 1 Oxygen TZP 1s t21.H ADF 2019 Jun23-2023 10:46:23 1 1 Hydrogen TZP 60.03 5.72 66.79 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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 -9.931 -9.714 -9.320 -9.179 -8.927 -8.638 -8.521 -7.929 -7.914 -7.568 -1.981 -1.854 -0.993 -0.579 -0.528 -0.411 0.224 0.470 0.576 1.142 A A A A A A A A A A A A A A A A A A A A 0.00000000010731 0.00007847310594 0.00010347364110 1 2 3 4 5 6 7 8 9 10 W W O O O O O O O H 2.4453 2.6167 -0.8264 -0.9325 -1.1036 -0.9312 -0.8474 -0.9336 -0.8442 0.3569 2.0812 2.0701 1.8857 1.9547 1.9325 1.9553 1.9671 1.9546 1.9681 0.5518 6.1547 6.1000 4.9081 4.9452 5.1433 4.9430 4.8435 4.9463 4.8383 0.0912 3.2918 3.1860 0.0327 0.0326 0.0278 0.0329 0.0368 0.0326 0.0378 0.0000 14.0271 14.0273 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 W W O O O O O O O H 2.470331 2.547325 -0.574432 -0.954574 -1.011437 -0.951373 -0.857125 -0.955356 -0.849897 0.136538 2.016073 2.041798 -0.754533 -0.845504 -0.756955 -0.839708 -0.725185 -0.845853 -0.728933 0.438801 2.179539 1.358723 -0.567539 -0.881684 -0.643645 -0.879122 -0.556878 -0.885449 -0.547507 0.423562 2.94919255 -32.52904076 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1.33 0.80 2 7 3 9 3 9 2 5 5 5 7 2 W O O O O O W O O O O W -11.149 2.00 35 A 40.27 8.38 6.99 6.48 5.28 4.45 4.31 3.07 2.92 1.99 1.67 1.55 1.46 1.09 1.09 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:z P:z P:y D:yz D:xz P:y P:x P:y S D:z2 P:x P:z D:xy P:x P:z D:z2 -9.877 -9.877 -9.877 -4.351 -4.351 -9.877 -9.877 -9.877 -26.243 -4.351 -9.877 -9.877 -4.351 -9.877 0.098 -4.351 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 2.00 0.80 1.33 1.33 0.80 1.33 0.00 0.80 7 9 3 2 2 5 9 9 7 2 5 3 2 7 2 1 O O O W W O O O O W O O W O W W -10.698 2.00 36 A 19.74 14.17 13.88 13.16 5.21 4.51 3.42 3.37 2.23 2.07 2.00 1.96 1.79 1.58 1.34 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:x P:x P:x D:x2-y2 P:x D:yz D:z2 P:z P:y S P:x P:z D:xz P:x P:z -9.877 -9.877 -9.877 -4.351 -9.877 -4.351 -4.351 -9.877 -9.877 -26.243 -9.877 -9.877 -4.351 0.098 -9.877 1.33 1.33 1.33 0.80 1.33 0.80 0.80 1.33 1.33 2.00 1.33 1.33 0.80 0.00 1.33 6 8 4 1 9 1 1 3 6 6 5 4 1 1 6 O O O W O W W O O O O O W W O -10.684 2.00 37 A 20.97 19.60 14.27 12.45 10.91 9.00 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1 P:x D:z2 P:z P:z P:z P:x D:x2-y2 P:y P:y P:x P:x P:y P:y D:z2 P:z D:xy D:z2 P:y D:yz P:x -9.877 -4.351 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -4.351 4.572 -9.877 -4.351 -9.877 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.00 1.33 0.80 1.33 3 1 5 8 7 4 1 4 5 8 7 6 9 2 3 1 2 7 1 9 O W O O O O W O O O O O O W O W W O W O -10.133 2.00 40 A 13.76 13.53 10.40 10.13 9.52 5.35 4.54 3.30 3.07 2.84 2.65 2.30 1.99 1.80 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x P:y D:yz P:z P:y P:z P:z P:y D:xy P:z P:x D:z2 S -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -4.351 -26.243 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 2.00 8 4 6 9 1 6 4 9 8 6 2 7 8 1 6 O O O O W O O O O O W O O W O -9.931 2.00 41 A 13.58 12.86 11.49 8.34 6.48 6.00 5.49 4.77 4.74 3.64 3.02 2.43 2.33 2.29 2.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:y P:z P:z P:z D:xz P:x D:xy D:xy P:y D:z2 D:yz P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -4.351 -4.351 -9.877 -4.351 -4.351 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 1.33 0.80 0.80 1.33 3 9 7 8 6 8 4 1 9 2 1 6 1 2 6 O O O O O O O W O W W O W W O -9.714 2.00 42 A 14.26 11.81 8.26 8.25 8.12 7.86 6.54 4.75 4.26 3.26 3.25 2.66 1.94 1.72 1.19 1.18 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:y P:x P:y P:z P:z P:x P:y P:y P:x P:y D:xz 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 -4.351 -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 0.80 1.33 9 3 3 9 9 7 7 4 5 4 8 4 6 6 2 7 O O O O O O O O O O O O O O W O -9.320 2.00 43 A 13.57 13.35 8.94 8.01 5.93 5.69 5.47 4.84 4.61 4.40 4.08 3.75 2.02 2.01 1.94 1.25 1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:y P:x P:z P:y P:y P:y P:z P:x P:x D:z2 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 -4.351 -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 0.80 1.33 1.33 1.33 1.33 1.33 7 9 3 3 7 5 4 5 7 9 4 8 1 6 9 8 4 5 O O O O O O O O O O O O W O O O O O -9.179 2.00 44 A 28.49 23.94 11.66 7.30 5.09 3.27 3.14 2.09 1.99 1.97 1.17 1.01 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:x P:z P:x P:y P:y D:xy D:xz P:y P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -4.351 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 5 6 9 3 3 8 4 6 1 1 5 9 O O O O O O O O W W O O -8.927 2.00 45 A 36.16 13.06 9.69 6.83 5.14 4.73 3.42 3.05 3.04 1.93 1.92 1.66 1.62 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:z P:z P:x P:x P:y P:y P:y 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 1.33 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 5 5 3 8 4 8 8 3 6 5 6 9 O O O O O O O O O O O O O -8.638 2.00 46 A 20.76 19.07 13.64 7.28 6.33 4.95 4.89 3.50 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1 1 1 1 D:xy D:yz P:y P:y D:z2 D:xz P:z D:xy D:xz D:yz D:yz S P:z P:z P:x -4.351 -4.351 -9.877 -9.877 -4.351 -4.351 -9.877 4.572 -4.351 -4.351 4.572 -6.641 -9.877 -9.877 -9.877 0.80 0.80 1.33 1.33 0.80 0.80 1.33 0.00 0.80 0.80 0.00 1.00 1.33 1.33 1.33 2 2 9 7 2 2 8 2 1 1 2 10 9 7 5 W W O O W W O W W W W H O O O -0.993 0.00 53 A 14.91 12.60 11.70 6.65 6.30 5.79 5.21 3.90 2.76 2.53 2.02 2.01 1.92 1.63 1.48 1.48 1.47 1.39 1.36 1.29 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 D:xz D:xy D:z2 P:z D:xz D:yz D:xy P:y P:z D:z2 S P:x P:y P:x P:y P:z P:y S D:yz D:z2 P:y -4.351 -4.351 -4.351 -9.877 -4.351 -4.351 -4.351 -9.877 -9.877 -4.351 -26.243 -9.877 -9.877 -9.877 -9.877 -9.877 0.098 -6.205 -4.351 4.572 -9.877 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 1.33 0.80 2.00 1.33 1.33 1.33 1.33 1.33 0.00 2.00 0.80 0.00 1.33 1 2 1 6 2 2 1 9 8 2 5 6 6 4 7 4 2 1 1 1 3 W W W O W W W O O W O O O O O O W W W W O -0.579 0.00 54 A 20.08 12.56 10.58 10.39 6.34 5.73 5.34 4.15 3.76 2.89 2.78 2.08 -2.02 1.93 1.72 1.64 1.09 2 2 3 1 3 1 1 1 2 1 1 1 2 1 1 1 1 S S S D:yz S D:yz S P:z S D:x2-y2 D:xz D:xz S S P:z D:z2 P:z -6.205 -6.205 1.582 -4.351 1.582 -4.351 -6.641 -9.877 2.836 -4.351 -4.351 -4.351 26.213 -26.243 -9.877 -4.351 -9.877 2.00 2.00 0.00 0.80 0.00 0.80 1.00 1.33 0.00 0.80 0.80 0.80 0.00 2.00 1.33 0.80 1.33 2 1 2 1 1 2 10 8 10 1 1 2 5 5 7 1 9 W W W W W W H O H W W W O O O W O -0.528 0.00 55 A 18.52 8.61 8.20 6.97 5.72 5.25 4.89 4.17 3.74 3.60 3.52 3.09 2.55 2.18 2.02 1.88 1.52 1.24 1.13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 D:xy P:y D:yz D:xy D:xz D:z2 D:x2-y2 D:yz D:xz P:y P:x P:x P:x P:y P:y D:xy P:y D:x2-y2 P:x -4.351 -9.877 -4.351 -4.351 -4.351 -4.351 -4.351 -4.351 -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 4.572 -9.877 -4.351 -9.877 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.00 1.33 0.80 1.33 1 4 2 2 2 1 1 1 1 6 8 7 5 3 7 1 9 2 6 W O W W W W W W W O O O O O O W O W O -0.411 0.00 56 A 13.01 9.04 8.89 7.32 6.10 4.61 4.24 4.15 3.93 3.75 2.67 2.47 2.24 2.19 2.04 2.01 1.97 1.96 1.79 1.63 1.43 1.41 1.38 1.16 1.15 1.03 2 1 1 3 1 1 3 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 S D:z2 D:x2-y2 S D:yz D:x2-y2 S S P:z D:yz S D:xy P:y S D:xz P:y D:xz P:z P:x P:z P:x P:z P:y P:y P:y P:x -6.205 -4.351 -4.351 1.582 -4.351 -4.351 1.582 2.836 -9.877 -4.351 -6.205 -4.351 -9.877 -6.641 -4.351 -9.877 -4.351 -9.877 -9.877 -9.877 -9.877 0.098 -9.877 -9.877 -9.877 -9.877 2.00 0.80 0.80 0.00 0.80 0.80 0.00 0.00 1.33 0.80 2.00 0.80 1.33 1.00 0.80 1.33 0.80 1.33 1.33 1.33 1.33 0.00 1.33 1.33 1.33 1.33 2 1 2 2 2 1 1 10 8 1 1 1 6 10 2 5 1 7 4 9 3 2 7 3 8 8 W W W W W W W H O W W W O H W O W O O O O W O O O O 0.224 0.00 57 A 28.33 8.51 7.24 5.98 5.92 5.58 4.76 3.94 3.87 3.05 2.83 2.59 2.04 1.69 1.58 1.40 -1.23 1.21 1.12 -1.03 1 3 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 2 D:z2 S S P:z D:z2 P:z D:xy D:xz P:z P:y P:y D:yz D:x2-y2 P:y P:y P:z P:z P:y P:y P:z -4.351 1.582 -6.205 -9.877 -4.351 0.098 -4.351 -4.351 -9.877 -9.877 -9.877 -4.351 -4.351 -9.877 -9.877 -9.877 10.312 0.098 -9.877 10.312 0.80 0.00 2.00 1.33 0.80 0.00 0.80 0.80 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 0.00 0.00 1.33 0.00 2 1 1 7 1 2 2 2 9 7 5 1 2 3 9 5 9 2 4 5 W W W O W W W W O O O W W O O O O W O O 0.470 0.00 58 A 19.78 9.61 8.13 7.14 6.90 5.49 5.45 5.16 4.46 3.99 3.90 3.01 2.92 2.08 2.00 1.72 -1.49 1.44 1.13 1.07 1 2 1 1 1 3 2 1 3 2 2 1 1 1 1 1 2 1 1 1 D:x2-y2 S D:xz P:x S S P:x P:x S S S D:x2-y2 P:x P:y D:xy D:xz P:x D:yz D:z2 P:x -4.351 -6.205 -4.351 -9.877 -6.641 1.582 0.098 -9.877 1.582 -6.205 2.836 -4.351 -9.877 -9.877 -4.351 -4.351 10.312 -4.351 -4.351 -9.877 0.80 2.00 0.80 1.33 1.00 0.00 0.00 1.33 0.00 2.00 0.00 0.80 1.33 1.33 0.80 0.80 0.00 0.80 0.80 1.33 2 1 2 9 10 2 2 7 1 2 10 1 5 3 2 1 7 1 2 4 W W W O H W W O W W H W O O W W O W W O 0.576 0.00 59 A 27.17 20.34 10.22 6.35 5.74 5.51 4.98 3.55 2.79 2.45 1.95 1.93 1.88 1.81 -1.51 1.30 -1.09 2 3 1 2 1 2 1 1 2 1 1 1 1 1 2 1 2 S S D:z2 S D:x2-y2 S S P:x P:x P:x P:y D:xz P:x D:z2 P:y P:y D:yz -6.205 1.582 -4.351 2.836 -4.351 -6.205 -6.641 -9.877 0.098 -9.877 -9.877 -4.351 -9.877 -4.351 10.312 -9.877 4.572 2.00 0.00 0.80 0.00 0.80 2.00 1.00 1.33 0.00 1.33 1.33 0.80 1.33 0.80 0.00 1.33 0.00 1 1 2 10 2 2 10 9 2 7 5 2 5 1 5 7 2 W W W H W W H O W O O W O W O O W 1.142 0.00 60 A 19.73 17.61 9.14 4.74 4.72 4.59 4.51 4.02 3.57 3.55 3.48 -3.01 2.94 2.89 2.62 2.47 2.40 2.12 2.05 1.22 -1.16 -1.04 1 1 1 1 1 1 1 1 1 1 1 2 1 3 1 1 2 2 2 1 2 2 D:yz D:x2-y2 P:z D:xz P:z D:yz P:z D:xy P:y D:z2 D:z2 P:z P:z S P:z P:z P:z P:z S D:x2-y2 P:z P:z -4.351 -4.351 -9.877 -4.351 -9.877 -4.351 -9.877 -4.351 -9.877 -4.351 -4.351 10.312 -9.877 1.582 -9.877 -9.877 0.098 0.098 -6.205 -4.351 10.312 10.312 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 1.33 0.80 0.80 0.00 1.33 0.00 1.33 1.33 0.00 0.00 2.00 0.80 0.00 0.00 1 1 5 2 6 2 4 2 5 1 2 5 8 2 9 7 2 1 2 2 8 6 W W O W O W O W O W W O O W O O W W W W O O 1.244 0.00 61 A 18.88 13.82 10.09 7.41 5.72 5.62 4.93 4.84 4.21 3.95 3.91 2.39 1.86 1.64 1.61 1.52 1.41 1.41 1.18 1.13 -1.12 -1.10 1.04 1 1 1 1 1 2 2 1 1 2 2 1 1 2 2 1 1 3 3 1 2 2 1 D:xz D:xy D:z2 S P:y S P:y P:y P:z P:z S P:y P:z D:z2 P:x P:y P:z S S P:x P:z P:y P:x -4.351 -4.351 -4.351 -6.641 -9.877 -6.205 0.098 -9.877 -9.877 0.098 2.836 -9.877 -9.877 4.572 0.098 -9.877 -9.877 1.582 1.582 -9.877 10.312 10.312 -9.877 0.80 0.80 0.80 1.00 1.33 2.00 0.00 1.33 1.33 0.00 0.00 1.33 1.33 0.00 0.00 1.33 1.33 0.00 0.00 1.33 0.00 0.00 1.33 1 1 1 10 8 2 1 6 4 1 10 4 6 1 1 5 8 2 1 6 6 5 8 W W W H O W W O O W H O O W W O O W W O O O O 1.405 0.00 62 A 19.42 14.76 10.66 8.22 6.34 5.53 5.38 4.52 3.97 3.08 3.01 2.54 -2.14 2.05 1.90 1.66 -1.62 1.61 1.35 1.10 1.03 -1.01 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 2 2 1 1 1 1 2 D:x2-y2 D:yz D:xy P:x P:x P:x P:x S P:y D:yz S P:x P:x D:xz S P:y P:x P:y P:y P:y D:x2-y2 P:y -4.351 -4.351 -4.351 0.098 -9.877 -9.877 -9.877 -6.641 -9.877 -4.351 -6.205 -9.877 10.312 -4.351 2.836 0.098 10.312 -9.877 -9.877 -9.877 -4.351 10.312 0.80 0.80 0.80 0.00 1.33 1.33 1.33 1.00 1.33 0.80 2.00 1.33 0.00 0.80 0.00 0.00 0.00 1.33 1.33 1.33 0.80 0.00 1 1 1 1 6 8 4 10 8 2 2 5 5 2 10 1 4 4 5 6 2 6 W W W W O O O H O W W O O W H W O O O O W O 1.499 0.00 63 A 31.21 22.03 16.30 8.10 7.00 -3.95 3.52 2.50 -2.14 -2.04 1.72 1.52 1.44 1.42 1.42 1.41 1.37 1.34 1.33 1.24 -1.21 1 2 2 1 3 2 1 1 2 2 1 1 1 3 1 2 2 1 3 1 2 S S S D:xz S P:y D:yz D:z2 D:x2-y2 P:y P:x D:x2-y2 P:x S P:y S P:x P:z S P:x P:z -6.641 -6.205 2.836 -4.351 1.582 10.312 -4.351 -4.351 4.572 0.098 -9.877 -4.351 -9.877 1.582 -9.877 -6.205 0.098 -9.877 42.560 -9.877 0.098 1.00 2.00 0.00 0.80 0.00 0.00 0.80 0.80 0.00 0.00 1.33 0.80 1.33 0.00 1.33 2.00 0.00 1.33 0.00 1.33 0.00 10 2 10 1 2 3 1 1 2 2 6 1 4 1 3 1 1 4 10 8 2 H W H W W O W W W W O W O W O W W O H O W Jun23-2023 10:46:23 Nodes: 1 Procs: 1 Jun23-2023 10:46:23 Nodes: 1 Procs: 1 0 Jun23-2023 10:46:24 Nodes: 1 Procs: 1 Jun23-2023 10:46:24 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun23-2023 10:46:25 Nodes: 1 Procs: 1 Jun23-2023 10:46:26 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun23-2023 10:46:31 Nodes: 1 Procs: 28 *** (NO TITLE) *** -1