AMS 2024.102 r122055 2024-06-07 2025-10-29T14:08:58.000 GEOMETRY OPTIMIZATION DFT PBE0 == Not Default == 236.975686 AuxInfo=1/0/N:1;3;2;4;5;6/rA:6nHgH0P0H0H0H0/rB:;;;;;/rC:0,0,.6439;0,0,2.2515;0,0,-1.8278;.6362,1.1019,-2.4234;.6362,-1.1019,-2.4234;-1.2723,0,-2.4234; 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 P 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 Charge 1 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) 1 SCF CONVERGED 236.975686 AuxInfo=1/0/N:1;3;2;4;5;6/rA:6nHgH0P0H0H0H0/rB:;;;;;/rC:0,0,.6439;0,0,2.2515;0,0,-1.8278;.6362,1.1019,-2.4234;.6362,-1.1019,-2.4234;-1.2723,0,-2.4234; 1573.26972800 585.11845100 2160.12860107 1 2 3 4 5 6 Hg H P H H H 0.62846235 -0.21863032 1.24541459 -0.21844952 -0.21844952 -0.21834758 0.45157325 -0.05820847 0.63508643 -0.00948592 -0.00948592 -0.00947936 0.40418215 0.01040076 0.68399020 -0.02673180 -0.02673180 -0.04510950 -15.360980 14.955329 -0.365949 -15.176961 0.000000 -15.948561 1 2 3 4 5 6 Hg H P H H H 0.84206495 -0.24290672 0.69015165 -0.09643662 -0.09643662 -0.09643662 0.00000000 -0.00000000 -1.75760306 1.757603 -4.55923713 -0.00000000 -0.00000000 -4.55923713 0.00000000 9.11847425 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 89 90 91 92 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 76 77 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 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 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 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 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 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 -83174.274483 -14784.884315 -12743.077540 -3532.437762 -2940.620899 -2319.877159 -2113.794601 -792.203555 -597.462658 -366.367196 -187.738466 -135.907660 -130.761802 -109.430604 -109.380132 -78.022066 -24.979009 -20.332447 -15.823671 -14.217047 -5.841514 -4.342878 -2.371696 -1.894398 -0.190444 0.943795 2.985199 3.493678 5.407753 6.160134 6.698726 9.903963 11.546286 15.996652 21.081354 23.382905 25.247720 26.056060 29.632950 30.556418 35.580458 38.014441 42.372741 48.853965 51.085789 63.089765 78.015826 81.052846 84.852127 91.912377 95.420004 100.041214 113.025484 122.344879 129.234875 145.773712 157.523001 218.034475 290.840679 315.282277 330.551779 451.878722 496.538350 518.323848 573.548067 982.379293 1319.841096 1484.694725 2531.118901 2561.108713 2978.454377 3719.892799 3744.079411 4474.269658 9434.057933 10132.164208 10515.902336 24761.426056 30262.020558 48020.614285 68174.734534 92504.005522 186319.381167 302788.563411 467480.132492 913899.770876 1057008.533127 2534195.660810 2393843.974745 8547577.716161 2721139899.999998 2721139900.000000 -109.430616 5.850657 12.145991 29.661187 39.219667 73.093967 102.594957 112.953867 496.445911 2530.998112 -12743.090827 -2940.697701 -2319.947013 -2319.892495 -597.536125 -366.434212 -366.370484 -135.951397 -109.381691 -109.376817 -77.786868 -19.032175 -18.629914 -17.483003 -6.247542 -4.153787 -2.137709 -1.517394 -0.625624 -0.014339 1.477294 3.615985 5.133020 5.589046 6.351827 9.922464 10.304869 12.825846 15.985196 20.459377 25.502848 26.665834 27.689319 29.949337 30.674303 32.174779 34.106060 40.477615 45.396167 46.331961 64.152191 68.781071 72.332029 75.586425 87.698753 96.395766 96.808451 98.594399 100.096811 114.137800 117.900600 123.290891 147.079926 311.054289 312.483964 317.856271 445.025637 497.655259 503.864479 963.465296 966.154902 1309.192372 2532.679016 2541.265766 2951.528649 2955.514916 3707.525304 10086.688449 10093.454288 10492.307751 30229.545260 47938.302122 47950.567033 92452.010856 302727.356303 913874.041626 2393840.231893 -12743.090827 -2940.697701 -2319.947013 -2319.892495 -597.536125 -366.434212 -366.370484 -135.951397 -109.381691 -109.376817 -77.786868 -19.032175 -18.629914 -17.483003 -6.247542 -4.153787 -2.137709 -1.517394 -0.625624 -0.014339 1.477294 3.615985 5.133020 5.589046 6.351827 9.922464 10.304869 12.825846 15.985196 20.459377 25.502848 26.665834 27.689319 29.949337 30.674303 32.174779 34.106060 40.477615 45.396167 46.331961 64.152191 68.781071 72.332029 75.586425 87.698753 96.395766 96.808451 98.594399 100.096811 114.137800 117.900600 123.290891 147.079926 311.054289 312.483964 317.856271 445.025637 497.655259 503.864479 963.465296 966.154902 1309.192372 2532.679016 2541.265766 2951.528649 2955.514916 3707.525304 10086.688449 10093.454288 10492.307751 30229.545260 47938.302122 47950.567033 92452.010856 302727.356303 913874.041626 2393840.231893 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 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 E1:1 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 E1:2 E1:2 -0.58609852 -15.948561 1 GEOMETRY CONVERGED A1 A1 E1 A1 A1 E1 A1 E1 E1 A1 A1 A1 E1 A1 E1 E1 A1 A1 E1 A1 A1 A2 A1 E1 A1 E1 A1 E1 A1 A1 E1 E1 E1 A1 A1 E1 A1 A1 E1 A1 E1 A1 E1 E1 A1 E1 A1 E1 A1 A1 E1 E1 A1 E1 A2 A1 E1 A1 A1 E1 E1 A1 A2 E1 E1 A1 E1 A1 A1 A1 E1 A1 E1 E1 A1 A2 E1 A1 E1 E1 E1 A1 A1 A2 E1 A1 E1 E1 A1 A1 A1 E1 E1 E1 A2 E1 A1 A1 A1 E1 A1 A1 E1 E1 E1 A1 E1 A2 A2 A1 E1 E1 A1 E1 A1 A1 E1 A1 A1 A1 E1 E1 A1 E1 A1 E1 A1 A2 A1 E1 E1 A1 A1 E1 E1 A1 E1 A1 A1 A2 A1 E1 E1 A1 E1 E1 A1 E1 A1 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 8 5 9 6 7 10 11 8 12 13 1 14 9 15 10 16 11 17 18 12 13 14 19 20 15 21 22 16 23 17 24 18 19 25 20 26 21 27 28 22 23 29 24 2 30 25 31 32 26 27 33 3 28 29 34 30 35 36 37 31 38 32 33 39 4 34 40 35 36 37 41 42 5 38 43 39 40 44 45 46 41 42 43 6 44 47 48 49 45 50 51 46 47 48 52 49 7 8 53 50 51 54 52 55 56 53 57 58 59 54 55 60 56 61 57 62 9 63 58 59 64 65 60 61 66 62 67 68 10 69 63 64 70 65 66 71 67 72 73 74 75 68 69 76 70 77 78 71 79 72 73 80 81 74 82 83 75 84 85 76 86 87 77 89 88 90 2.00 2.00 4.00 2.00 2.00 4.00 2.00 4.00 4.00 2.00 2.00 2.00 4.00 2.00 4.00 4.00 2.00 2.00 4.00 2.00 2.00 2.00 2.00 4.00 2.00 4.00 2.00 4.00 2.00 2.00 4.00 4.00 4.00 2.00 2.00 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 -83174.2302 -14784.8765 -12743.0840 -12743.0708 -3532.4359 -2940.6961 -2940.6193 -2319.9458 -2319.8913 -2319.8759 -2113.7935 -792.2031 -597.5358 -597.4623 -366.4340 -366.3703 -366.3670 -187.7384 -135.9513 -135.9076 -130.7617 -109.4306 -109.4305 -109.3816 -109.3801 -109.3768 -78.0220 -77.7868 -24.9790 -20.3324 -19.0322 -18.6299 -17.4830 -15.8237 -14.2170 -6.2475 -5.8415 -4.3429 -4.1538 -2.3717 -2.1377 -1.8944 -1.5174 -0.6256 -0.1904 -0.0143 0.9438 1.4773 2.9852 3.4937 3.6160 5.1330 5.4078 5.5890 5.8507 6.1601 6.3518 6.6987 9.9040 9.9225 10.3049 11.5463 12.1460 12.8258 15.9852 15.9966 20.4594 21.0813 23.3829 25.2477 25.5028 26.0560 26.6658 27.6893 29.6329 29.6612 29.9493 30.5564 30.6743 32.1748 34.1060 35.5804 38.0144 39.2196 40.4776 42.3727 45.3961 46.3319 48.8539 51.0858 63.0897 64.1522 68.7810 72.3320 73.0939 75.5864 78.0158 81.0528 84.8521 87.6987 91.9123 95.4200 96.3957 96.8084 98.5943 100.0412 100.0968 102.5949 112.9538 113.0254 114.1377 117.9005 122.3448 123.2908 129.2348 145.7736 147.0798 157.5229 218.0344 290.8405 311.0541 312.4838 315.2821 317.8561 330.5516 445.0254 451.8785 496.4456 496.5381 497.6550 503.8642 518.3236 573.5478 963.4648 966.1544 982.3788 1309.1917 1319.8404 1484.6939 2530.9968 2531.1176 2532.6777 2541.2644 2561.1074 2951.5271 2955.5133 2978.4528 3707.5233 3719.8908 3744.0774 4474.2673 9434.0529 10086.6831 10093.4489 10132.1588 10492.3022 10515.8967 24761.4129 30229.5292 30262.0045 47938.2766 47950.5415 48020.5887 68174.6983 92451.9617 92503.9563 186319.2821 302727.1953 302788.4023 467479.8838 913873.5555 913899.2847 1057007.9709 2393838.9585 2393842.7013 2534194.3127 8547573.1693 0.00008627874314 0.00016169133349 0.00019961345115 1 2 3 4 5 6 Hg H P H H H 0.8421 -0.2429 0.6902 -0.0964 -0.0964 -0.0964 11.2596 1.1875 5.3401 1.0331 1.0331 1.0331 24.1116 0.0500 8.8251 0.0601 0.0601 0.0601 29.7878 0.0055 0.1309 0.0032 0.0032 0.0032 13.9989 0.0000 0.0137 0.0000 0.0000 0.0000