AMS 2021.101 r94406 2021-05-14 2025-08-01T12:34:00.000 GEOMETRY OPTIMIZATION DFT PBEc PBEx PBEc PBEx 161.979656 AuxInfo=1/0/N:2;3;4;5;1/rA:5nTcO1O1O1O1/rB:s1;s1;s1;s1;/rC:;.9985,.9985,-.9985;.9985,-.9985,.9985;-.9985,.9985,.9985;-.9985,-.9985,-.9985;/R:/0/N:2,3,4,5,1/E:(1,2,3,4)/CRV:1.1,2.1,3.1,4.1,5.4 Unrestricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 78.39000 1.93000 1 3 374.23330440 578.47900615 Water DFT PW92 == Not Default == UNrestricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization System Atoms Tc -0.0 0.0 0.0 adf.R=1.967 O 0.99814739 0.99814739 -0.99814739 adf.R=1.72 O 0.99814739 -0.99814739 0.99814739 adf.R=1.72 O -0.99814739 0.99814739 0.99814739 adf.R=1.72 O -0.99814739 -0.99814739 -0.99814739 adf.R=1.72 End Charge -1 BondOrders 1 2 1.0 1 3 1.0 1 4 1.0 1 5 1.0 End End Engine ADF Basis Type QZ4P Core Small End SpinPolarization 0.0 XC GGA PBE End Unrestricted Yes Solvation Surf Delley Solv name=Water cav0=0.0 cav1=0.0067639 Charged 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A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A2 A2 E:1 E:1 E:1 E:1 E:1 E:1 E:1 E:1 E:1 E:1 E:1 E:1 E:1 E:1 E:1 E:1 E:1 E:1 E:1 E:2 E:2 E:2 E:2 E:2 E:2 E:2 E:2 E:2 E:2 E:2 E:2 E:2 E:2 E:2 E:2 E:2 E:2 E:2 T1:1 T1:1 T1:1 T1:1 T1:1 T1:1 T1:1 T1:1 T1:1 T1:1 T1:1 T1:1 T1:1 T1:1 T1:1 T1:1 T1:1 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A2 A2 E:1 E:1 E:1 E:1 E:1 E:1 E:1 E:1 E:1 E:1 E:1 E:1 E:1 E:1 E:1 E:1 E:1 E:1 E:1 E:2 E:2 E:2 E:2 E:2 E:2 E:2 E:2 E:2 E:2 E:2 E:2 E:2 E:2 E:2 E:2 E:2 E:2 E:2 T1:1 T1:1 T1:1 T1:1 T1:1 T1:1 T1:1 T1:1 T1:1 T1:1 T1:1 T1:1 T1:1 T1:1 T1:1 T1:1 T1:1 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:2 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T1:3 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:1 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:2 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 T2:3 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B -1.58977834 -43.260093 -1 GEOMETRY CONVERGED A1 A1 A1 A1 T2 T2 A1 A1 A1 A1 T2 T2 T2 T2 E E T2 T2 A1 A1 T2 T2 A1 A1 T2 T2 T2 T2 E E A1 A1 T2 T2 T1 T1 E E T2 T2 A1 A1 T2 T2 A1 A1 T2 T2 E E A1 A1 T2 T2 T1 T1 A1 A1 T2 T2 A1 A1 T2 T2 T1 T1 T2 T2 E E A1 A1 E E T2 T2 T2 T2 E E T2 T2 A1 A1 T1 T1 T1 T1 T2 T2 A1 A1 T2 T2 T2 T2 T1 T1 A1 A1 E E T2 T2 T1 T1 T2 T2 A2 A2 A1 A1 T2 T2 E E T1 T1 A1 A1 E E T2 T2 A1 A1 T1 T1 T2 T2 T2 T2 T1 T1 T2 T2 E E A1 A1 E E T2 T2 T2 T2 T1 T1 A1 A1 E E T2 T2 T2 T2 T1 T1 A1 A1 T2 T2 T1 T1 A1 A1 T2 T2 E E A1 A1 T2 T2 T2 T2 A1 A1 T1 T1 T2 T2 A2 A2 A1 A1 E E T1 T1 T2 T2 E E T1 T1 T2 T2 T2 T2 A1 A1 E E T2 T2 T2 T2 T1 T1 T2 T2 E E A1 A1 T2 T2 A1 A1 T2 T2 A1 A1 T2 T2 A1 A1 T2 T2 A1 A1 E E T2 T2 A1 A1 T2 T2 T2 T2 A1 A1 A1 A1 T2 T2 A1 A1 T2 T2 A1 A1 A1 A1 1 1 2 2 1 1 3 3 4 4 2 2 3 3 1 1 4 4 5 5 5 5 6 6 6 6 7 7 2 2 7 7 8 8 1 1 3 3 9 9 8 8 10 10 9 9 11 11 4 4 10 10 12 12 2 2 11 11 13 13 12 12 14 14 3 3 15 15 5 5 13 13 6 6 16 16 17 17 7 7 18 18 14 14 4 4 5 5 19 19 15 15 20 20 21 21 6 6 16 16 8 8 22 22 7 7 23 23 1 1 17 17 24 24 9 9 8 8 18 18 10 10 25 25 19 19 9 9 26 26 27 27 10 10 28 28 11 11 20 20 12 12 29 29 30 30 11 11 21 21 13 13 31 31 32 32 12 12 22 22 33 33 13 13 23 23 34 34 14 14 24 24 35 35 36 36 25 25 14 14 37 37 2 2 26 26 15 15 15 15 38 38 16 16 16 16 39 39 40 40 27 27 17 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0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -20849.6628 -20849.6628 -2975.3011 -2975.3011 -2662.4297 -2662.4297 -518.8797 -518.8797 -510.5578 -510.5578 -510.5578 -510.5578 -416.2508 -416.2508 -250.3718 -250.3718 -250.3687 -250.3687 -73.8889 -73.8889 -46.0976 -46.0976 -22.6593 -22.6593 -22.3101 -22.3101 -10.3481 -10.3481 -10.2075 -10.2075 -8.3050 -8.3050 -7.4365 -7.4365 -6.8005 -6.8005 -2.8133 -2.8133 -0.8233 -0.8233 -0.4613 -0.4613 1.1688 1.1688 2.2504 2.2504 2.5353 2.5353 3.0910 3.0910 3.7114 3.7114 4.8628 4.8628 7.4710 7.4710 8.2296 8.2296 8.3143 8.3143 11.1444 11.1444 11.2864 11.2864 12.5795 12.5795 12.8764 12.8764 13.4285 13.4285 14.0361 14.0361 14.5546 14.5546 14.9843 14.9843 16.8726 16.8726 20.1339 20.1339 21.2906 21.2906 21.4721 21.4721 22.5378 22.5378 23.2138 23.2138 27.4294 27.4294 30.3653 30.3653 31.4549 31.4549 34.5107 34.5107 34.9558 34.9558 35.1075 35.1075 39.9625 39.9625 39.9771 39.9771 40.7725 40.7725 42.0711 42.0711 43.0902 43.0902 43.4073 43.4073 44.3542 44.3542 44.9630 44.9630 46.4526 46.4526 46.6320 46.6320 48.3986 48.3986 50.2155 50.2155 52.8757 52.8757 54.2342 54.2342 54.9446 54.9446 62.9056 62.9056 64.8177 64.8177 65.1801 65.1801 65.9256 65.9256 68.9063 68.9063 75.8040 75.8040 76.5251 76.5251 78.5814 78.5814 81.6836 81.6836 89.5207 89.5207 89.6554 89.6554 90.9610 90.9610 94.6861 94.6861 99.6702 99.6702 101.6979 101.6979 105.8324 105.8324 108.4524 108.4524 111.3319 111.3319 117.0702 117.0702 118.9546 118.9546 121.3061 121.3061 125.8159 125.8159 138.4714 138.4714 181.4489 181.4489 198.1219 198.1219 199.0546 199.0546 199.4941 199.4941 201.8512 201.8512 202.3703 202.3703 204.7648 204.7648 208.3862 208.3862 209.7732 209.7732 210.3017 210.3017 211.6952 211.6952 217.3415 217.3415 221.5005 221.5005 332.3529 332.3529 343.7644 343.7644 354.1663 354.1663 364.5389 364.5389 375.4332 375.4332 376.9577 376.9577 380.5042 380.5042 398.9363 398.9363 436.3188 436.3188 441.8066 441.8066 500.5631 500.5631 1286.7614 1286.7614 1463.0236 1463.0236 1468.1833 1468.1833 1536.2246 1536.2246 1750.2805 1750.2805 1812.4119 1812.4119 4622.7597 4622.7597 5382.9638 5382.9638 8886.6600 8886.6600 9129.3622 9129.3622 16362.6958 16362.6958 31395.3852 31395.3852 65136.4850 65136.4850 213226.5588 213226.5588 284749.2993 284749.2993 1042701.3626 1042701.3626 0.00000002049172 0.00000050587715 0.00000020975061 1 2 3 4 5 Tc O O O O 3.1392 -1.0348 -1.0348 -1.0348 -1.0348 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 A B A B A B A B A B 3.8353 3.8353 2.0285 2.0285 2.0285 2.0285 2.0285 2.0285 2.0285 2.0285 8.8680 8.8680 2.4552 2.4552 2.4552 2.4552 2.4552 2.4552 2.4552 2.4552 7.1346 7.1346 0.0276 0.0276 0.0276 0.0276 0.0276 0.0276 0.0276 0.0276 0.0926 0.0926 0.0061 0.0061 0.0061 0.0061 0.0061 0.0061 0.0061 0.0061 -22.659 1.00 6 A1 102.54 -13.80 6.72 2.90 1.73 -1.56 2 5 3 1 2 4 S S S P:x P:x S -23.958 -5.041 0.432 -9.027 5.456 12.830 2.00 2.00 0.00 1.33 0.00 0.00 2 1 2 2 2 2 O Tc O O O O -22.310 1.00 6 T2:1 94.12 7.52 -1.65 1.61 -1.09 2 2 4 3 3 S D:yz P:x P:x S -23.958 -6.667 -1.381 -45.314 0.432 2.00 1.00 0.00 2.00 0.00 2 1 1 1 2 O Tc Tc Tc O -22.310 1.00 6 T2:2 94.12 7.52 -1.65 1.61 -1.09 2 2 4 3 3 S D:xz P:y P:y S -23.958 -6.667 -1.381 -45.314 0.432 2.00 1.00 0.00 2.00 0.00 2 1 1 1 2 O Tc Tc Tc O -22.310 1.00 6 T2:3 94.12 7.52 -1.65 1.61 -1.09 2 2 4 3 3 S D:xy P:z P:z S -23.958 -6.667 -1.381 -45.314 0.432 2.00 1.00 0.00 2.00 0.00 2 1 1 1 2 O Tc Tc Tc O -10.348 1.00 7 T2:1 48.74 34.31 7.01 4.62 1.91 1.81 1 2 1 2 4 3 P:x D:yz P:y S P:x D:yz -9.027 -6.667 -9.027 -23.958 -1.381 2.409 1.33 1.00 1.33 2.00 0.00 0.00 2 1 2 2 1 1 O Tc O O Tc Tc -10.348 1.00 7 T2:2 48.74 34.31 7.01 4.62 1.91 1.81 1 2 1 2 4 3 P:y D:xz P:x S P:y D:xz -9.027 -6.667 -9.027 -23.958 -1.381 2.409 1.33 1.00 1.33 2.00 0.00 0.00 2 1 2 2 1 1 O Tc O O Tc Tc -10.348 1.00 7 T2:3 48.74 34.31 7.01 4.62 1.91 1.81 1 2 1 2 4 3 P:z D:xy P:x S P:z D:xy -9.027 -6.667 -9.027 -23.958 -1.381 2.409 1.33 1.00 1.33 2.00 0.00 0.00 2 1 2 2 1 1 O Tc O O Tc Tc -10.207 1.00 2 E:1 53.77 45.16 1.63 -1.41 -1.30 1 2 1 4 3 P:x D:z2 D:xy D:z2 D:z2 -9.027 -6.667 14.319 14.085 2.409 1.33 1.00 0.00 0.00 0.00 2 1 2 1 1 O Tc O Tc Tc -10.207 1.00 2 E:2 53.77 45.16 1.63 -1.41 -1.30 1 2 1 4 3 P:x D:x2-y2 D:xz D:x2-y2 D:x2-y2 -9.027 -6.667 14.319 14.085 2.409 1.33 1.00 0.00 0.00 0.00 2 1 2 1 1 O Tc O Tc Tc -8.305 1.00 7 A1 94.48 -3.49 2.39 1.75 1.30 1.28 1 5 2 7 2 6 P:x S S S P:x S -9.027 -5.041 -23.958 5.218 5.456 0.330 1.33 2.00 2.00 0.00 0.00 0.00 2 1 2 1 2 1 O Tc O Tc O Tc -7.437 1.00 8 T2:1 85.43 12.98 -1.67 1.53 1 1 4 2 P:y P:x P:x P:y -9.027 -9.027 -1.381 5.456 1.33 1.33 0.00 0.00 2 2 1 2 O O Tc O -7.437 1.00 8 T2:2 85.43 12.98 -1.67 1.53 1 1 4 2 P:x P:y P:y P:x -9.027 -9.027 -1.381 5.456 1.33 1.33 0.00 0.00 2 2 1 2 O O Tc O -7.437 1.00 8 T2:3 85.43 12.98 -1.67 1.53 1 1 4 2 P:x P:z P:z P:x -9.027 -9.027 -1.381 5.456 1.33 1.33 0.00 0.00 2 2 1 2 O O Tc O -6.801 1.00 1 T1:1 99.63 -1.39 1.10 1.00 1 2 2 1 P:y P:y F:z2x F:z2x -9.027 5.456 25.027 6.652 1.33 0.00 0.00 0.00 2 2 1 1 O O Tc Tc -6.801 1.00 1 T1:2 99.63 -1.39 1.10 1.00 1 2 2 1 P:x P:x F:z2y F:z2y -9.027 5.456 25.027 6.652 1.33 0.00 0.00 0.00 2 2 1 1 O O Tc Tc -6.801 1.00 1 T1:3 99.63 -1.39 1.10 1.00 1 2 2 1 P:x P:x F:z F:z -9.027 5.456 25.027 6.652 1.33 0.00 0.00 0.00 2 2 1 1 O O Tc Tc -2.813 0.00 3 E:1 49.06 47.47 2.96 1 2 3 P:x D:z2 D:z2 -9.027 -6.667 2.409 1.33 1.00 0.00 2 1 1 O Tc Tc -2.813 0.00 3 E:2 49.06 47.47 2.96 1 2 3 P:x D:x2-y2 D:x2-y2 -9.027 -6.667 2.409 1.33 1.00 0.00 2 1 1 O Tc Tc -0.823 0.00 9 T2:1 53.28 42.29 6.29 -4.79 3.34 3.13 -2.96 -1.72 1.52 -1.43 2 1 1 3 2 2 2 4 1 4 D:yz P:x P:y S P:y S P:x D:yz D:z2 S -6.667 -9.027 -9.027 0.432 5.456 -23.958 5.456 14.085 14.319 12.830 1.00 1.33 1.33 0.00 0.00 2.00 0.00 0.00 0.00 0.00 1 2 2 2 2 2 2 1 2 2 Tc O O O O O O Tc O O -0.823 0.00 9 T2:2 53.28 42.29 6.29 -4.79 3.34 3.13 -2.96 -1.72 1.52 -1.43 2 1 1 3 2 2 2 4 1 4 D:xz P:y P:x S P:x S P:y D:xz D:z2 S -6.667 -9.027 -9.027 0.432 5.456 -23.958 5.456 14.085 14.319 12.830 1.00 1.33 1.33 0.00 0.00 2.00 0.00 0.00 0.00 0.00 1 2 2 2 2 2 2 1 2 2 Tc O O O O O O Tc O O -0.823 0.00 9 T2:3 53.28 42.29 6.29 -4.79 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