AMS 2024.102 r122055 2024-06-07 2026-01-28T15:54:21.000 GEOMETRY OPTIMIZATION DFT PBE0 == Not Default == 218.001925 AuxInfo=1/0/N:3;1;2;4;5;6/rA:6nHgH0C0H0H0H0/rB:;;;;;/rC:0,0,.2832;0,0,1.9238;0,0,-1.8155;.5107,.8845,-2.1981;.5107,-.8845,-2.1981;-1.0214,0,-2.1981; Restricted Restricted DFT Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Symmetry SymmetrizeTolerance 0.001 End System Atoms Hg -0.00000000000000 -0.00000000000000 0.33940854588807 H 0.00000000000000 0.00000000000000 1.89883079513421 C 0.00000000000000 -0.00000000000000 -1.83958903033226 H 0.47313688091515 0.81949711667971 -2.20043899023000 H 0.47313688091515 -0.81949711667971 -2.20043899023000 H -0.94627376183030 0.00000000000000 -2.20043899023000 End Symmetrize Yes End task GeometryOptimization GeometryOptimization Convergence Quality VeryGood End End Engine ADF Relativity Level Scalar End SpinPolarization 0 AddDiffuseFit True Basis PerAtomType Symbol Hg Type QZ4P End Type TZ2P Core none End XC Hybrid PBE0 End Dependency bas 4e-3 End Integration accint 7 End Save TAPE10 TAPE21 SCF converge 1e-7 1e-7 iterations 1000 End Symmetry C(3v) EndEngine C(3V) 0 SCF CONVERGED 218.001925 AuxInfo=1/0/N:3;1;2;4;5;6/rA:6nHgH0C0H0H0H0/rB:;;;;;/rC:0,0,.2832;0,0,1.9238;0,0,-1.8155;.5107,.8845,-2.1981;.5107,-.8845,-2.1981;-1.0214,0,-2.1981; 1345.69042600 523.98369000 1871.53648806 1 2 3 4 5 6 Hg H C H H H 0.69693085 -0.37059451 -0.04613033 -0.09341810 -0.09341810 -0.09336981 0.56037470 -0.32339081 -0.40204763 0.05500524 0.05500524 0.05505326 0.51063174 -0.25033978 -0.65888726 0.14248018 0.14248018 0.11363494 -15.195542 24.699908 -10.883985 -25.811798 0.000000 -27.191417 1 2 3 4 5 6 Hg H C H H H 0.68410542 -0.40543375 0.21870995 -0.16579387 -0.16579387 -0.16579387 0.00000000 0.00000000 -0.17971648 0.179716 1.94332641 -0.00000000 -0.00000000 1.94332641 0.00000000 -3.88665282 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 1 2 3 4 5 6 7 8 9 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -83168.811426 -14778.971521 -12737.157094 -3526.417641 -2934.592971 -2313.828047 -786.169465 -591.410145 -360.314067 -277.906728 -124.715886 -103.418132 -103.327796 -71.880004 -19.092820 -14.023663 -9.624676 -7.549104 0.261444 1.158019 2.094102 3.382343 5.486585 7.775610 8.748716 9.419998 10.849899 14.989886 16.693576 20.666472 26.863325 29.993217 30.044992 33.571384 35.619588 39.253584 47.465932 51.014017 54.026772 58.974958 72.964890 83.086625 87.780877 95.947827 97.968241 104.904636 118.795129 123.737814 131.828929 137.371005 150.831521 158.292993 172.353250 194.686528 224.306506 226.917176 335.398569 460.299460 502.508373 529.955808 579.743250 989.348251 1326.833266 1490.910115 1536.857525 2537.130394 2573.846485 2986.228311 3727.915346 3749.916566 9439.595586 10140.776939 10522.383709 24766.890433 30271.601724 48031.064276 68179.286284 92514.829596 186322.549280 302799.248570 467482.073273 913904.738771 1057009.453472 2534196.140667 2393845.293796 8547577.742949 2721139899.999999 2721139900.000001 -103.418134 10.640009 24.492125 35.423768 79.258232 97.944671 118.836351 182.311360 502.486359 2537.090726 -12737.172957 -2934.675832 -2313.910140 -2313.845646 -591.511063 -360.413536 -360.318678 -103.336456 -103.324527 -71.775526 -13.085707 -12.701806 -10.657888 -0.458143 2.175599 2.465046 3.075915 4.344420 6.720291 9.563228 9.946598 10.792056 12.917853 13.145868 15.456117 24.237395 29.165422 31.978619 32.438023 34.402384 36.270620 38.424623 39.650756 50.329168 54.208270 60.458056 63.857372 78.248433 82.400528 85.729817 92.735082 96.846422 102.819954 105.080936 108.887352 120.124866 129.346183 132.035993 149.418468 153.022758 176.780322 208.208969 317.991807 320.515672 451.034584 504.234877 511.307175 969.305613 972.575692 1315.175981 2539.479779 2548.980819 2957.353847 2962.135501 3713.477874 10092.285645 10100.423123 10498.289645 30235.363911 47943.302799 47958.058247 92457.364009 302731.622999 913876.004426 2393841.109526 -12737.172957 -2934.675832 -2313.910140 -2313.845646 -591.511063 -360.413536 -360.318678 -103.336456 -103.324527 -71.775526 -13.085707 -12.701806 -10.657888 -0.458143 2.175599 2.465046 3.075915 4.344420 6.720291 9.563228 9.946598 10.792056 12.917853 13.145868 15.456117 24.237395 29.165422 31.978619 32.438023 34.402384 36.270620 38.424623 39.650756 50.329168 54.208270 60.458056 63.857372 78.248433 82.400528 85.729817 92.735082 96.846422 102.819954 105.080936 108.887352 120.124866 129.346183 132.035993 149.418468 153.022758 176.780322 208.208969 317.991807 320.515672 451.034584 504.234877 511.307175 969.305613 972.575692 1315.175981 2539.479779 2548.980819 2957.353847 2962.135501 3713.477874 10092.285645 10100.423123 10498.289645 30235.363911 47943.302799 47958.058247 92457.364009 302731.622999 913876.004426 2393841.109526 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 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 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 -0.99926568 -27.191417 0 GEOMETRY CONVERGED A1 A1 E1 A1 A1 E1 A1 E1 E1 A1 A1 E1 A1 E1 E1 A1 A1 A1 A2 A1 E1 A1 E1 A1 E1 A1 A1 E1 E1 E1 A1 A1 E1 A1 A1 A1 E1 E1 E1 A1 E1 A1 E1 A1 A1 A1 E1 E1 A2 E1 A1 E1 E1 A1 E1 A1 A1 E1 A2 A1 E1 A1 A1 E1 E1 A1 E1 A2 A1 E1 E1 A1 E1 A1 E1 A1 A1 E1 A1 E1 E1 A1 E1 A2 E1 A1 E1 A1 E1 A1 E1 A2 A1 E1 A1 E1 E1 A1 A2 E1 A1 E1 A1 E1 A1 E1 A1 E1 A1 A1 E1 A2 A1 E1 A1 A1 E1 E1 A1 E1 A1 A2 A1 E1 E1 A1 A1 E1 E1 A1 E1 A1 A1 A1 A2 A1 E1 E1 A1 E1 E1 A1 E1 A1 A1 A1 E1 E1 A1 E1 A1 A1 E1 A1 E1 E1 A1 A1 E1 A1 A1 E1 A1 A1 E1 A1 A1 E1 A1 A1 A1 1 2 1 3 4 2 5 3 4 6 7 5 8 6 7 9 10 11 1 12 8 13 9 14 10 15 16 11 12 13 17 18 14 19 20 21 15 16 17 22 18 23 19 24 25 26 20 21 2 22 27 23 24 28 25 29 30 26 3 31 27 32 33 28 29 34 30 4 35 31 32 36 33 37 34 38 39 35 40 36 37 41 38 5 39 42 40 43 41 44 42 6 45 43 46 44 45 47 7 46 48 47 49 48 50 49 51 50 52 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