AMS 2024.102 r122055 2024-06-07 2025-03-27T17:30:02.000 GEOMETRY OPTIMIZATION DFT PBE0 == Not Default == 233.978851 AuxInfo=1/0/N:1;2;3;4;5;6/rA:6nHgSi0H0H0H0H0/rB:;;;;;/rC:.1364,.7494,0;-2.3277,.7492,-.0001;1.8018,.7493,.0001;-2.8719,1.3997,1.223;-2.8721,1.4834,-1.1747;-2.8721,-.6352,-.0484; Restricted Restricted DFT Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Symmetry SymmetrizeTolerance 0.001 End System Atoms Hg 0.16126505484680 0.74834815887376 -0.00043482300933 Si -2.22103958486250 0.74867366656029 -0.00001747855405 H 1.82142010429043 0.75031560144983 0.00025469638281 H -2.92205552161231 1.37946385752885 1.18448003070586 H -2.92185532115843 1.46080685979828 -1.13765284857144 H -2.92318079150400 -0.59193103421101 -0.04662957695385 End Charge 0 End task GeometryOptimization GeometryOptimization Convergence Quality Good 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 Nosym EndEngine NOSYM 0 SCF CONVERGED 233.978851 AuxInfo=1/0/N:1;2;3;4;5;6/rA:6nHgSi0H0H0H0H0/rB:;;;;;/rC:.1364,.7494,0;-2.3277,.7492,-.0001;1.8018,.7493,.0001;-2.8719,1.3997,1.223;-2.8721,1.4834,-1.1747;-2.8721,-.6352,-.0484; 1129.68589100 422.90515400 1554.30765581 1 2 3 4 5 6 Hg Si H H H H 0.37842680 1.09690028 -0.36918697 -0.36871955 -0.36877027 -0.36865029 0.25469494 0.69448269 -0.23481613 -0.23813941 -0.23816867 -0.23805343 -1.05876732 4.75825483 0.16369233 -1.28073218 -1.27606237 -1.30638535 -13.507493 20.507665 -7.885169 -21.335305 0.000000 -22.220303 1 2 3 4 5 6 Hg Si H H H H 0.63596206 0.42087169 -0.40463087 -0.21739850 -0.21738217 -0.21742221 0.09316428 -0.00008332 -0.00005849 0.000102 -5.36853088 0.19928211 0.00045311 2.68419332 -0.00019120 2.68433756 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 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 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 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 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 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 -83169.246524 -14779.374946 -12737.609295 -12737.609293 -12737.592015 -3526.831351 -2935.098628 -2935.098624 -2935.023063 -2314.322104 -2314.322104 -2314.264348 -2314.264346 -2314.247804 -1806.743892 -786.574153 -591.912759 -591.912747 -591.820312 -360.809681 -360.809681 -360.725899 -360.725886 -360.715570 -145.415916 -125.111899 -103.812545 -103.812542 -103.744594 -103.744593 -103.727855 -103.727843 -103.727025 -99.267301 -99.262882 -99.262566 -72.267720 -72.174720 -72.174658 -15.465926 -13.829593 -13.275454 -13.275394 -13.095666 -13.095652 -9.947975 -9.650905 -9.650062 -7.352992 -1.137766 -1.137630 0.028011 0.644648 1.277219 1.277808 1.632214 1.954861 1.955045 2.014854 2.504517 2.504741 3.246883 3.247176 3.823115 3.823197 3.914386 5.824350 6.684993 6.685417 7.276282 8.105432 8.106156 8.243638 9.458690 9.971028 9.971241 10.242300 10.242906 10.337233 10.593960 10.944870 10.945170 12.257385 13.629671 14.667222 14.667289 15.932296 15.932889 16.875551 17.501580 18.050655 18.051805 20.518875 21.816339 21.817160 24.925557 25.250136 25.250524 27.708940 29.367711 29.369300 29.519973 30.921873 30.922451 30.972306 31.744652 31.745341 34.540839 34.842671 34.842858 34.984874 35.321980 35.464313 35.464594 36.272168 36.273116 38.820462 39.480430 39.480667 43.313206 44.080709 46.082215 46.083958 48.462786 48.464272 50.398363 51.261343 51.261842 53.278859 56.445799 69.149907 72.510166 72.517320 75.148495 75.148966 76.212394 77.394740 77.395669 81.794131 81.795238 82.788443 84.949600 87.113562 91.166600 91.167662 96.676925 97.610399 99.792758 99.796278 101.501353 101.503867 102.387147 103.397477 103.398571 104.918781 104.920273 107.372051 118.446313 118.569010 119.704890 119.705269 120.712042 120.715269 125.219973 128.250300 128.251034 130.622941 150.451109 152.704672 152.705517 164.570336 223.042712 258.418845 259.961726 259.966362 303.032225 317.797228 317.799202 320.609760 320.611387 333.888764 450.966226 450.974904 459.695704 502.035109 502.182618 503.333863 503.334235 509.346026 509.346897 524.130536 579.581100 969.165122 969.169061 972.663565 972.676645 987.676005 1315.172664 1315.187919 1326.655320 1490.946425 2536.610009 2536.810655 2538.389479 2538.390251 2546.594328 2546.595003 2566.557943 2957.314787 2957.317869 2962.454745 2962.466193 2983.594198 3713.688911 3713.698632 3727.341585 3750.223338 4130.285005 9441.472627 10092.492260 10092.494264 10101.232547 10101.238580 10136.884841 10498.825566 10498.830495 10522.620222 24767.488362 30236.422617 30236.425142 30272.124262 47943.919277 47943.920879 47959.870917 47959.873176 48024.118605 68182.617330 92459.415521 92459.416828 92516.025911 186324.414405 302734.140618 302734.141225 302800.773650 467484.918968 913877.016941 913877.017133 913905.308930 1057011.129925 2534197.869623 2393841.402734 2393841.402761 2393845.522694 8547577.373730 2721139900.000000 2721139900.000001 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A -0.81658068 -22.220303 0 GEOMETRY CONVERGED 0.00007857791827 0.00017999471004 0.00021867349292 1 2 3 4 5 6 Hg Si H H H H 0.6360 0.4209 -0.4046 -0.2174 -0.2174 -0.2174 11.3616 5.2231 1.3635 1.1787 1.1786 1.1787 24.1868 8.2036 0.0371 0.0370 0.0370 0.0370 29.8183 0.1388 0.0040 0.0017 0.0017 0.0017 13.9974 0.0137 0.0000 0.0000 0.0000 0.0000 1 80 2 14 3 1 4 1 5 1 6 1 228.6755 AuxInfo=1/0/N:1;2;3/CRV:;1.3;/rA:6nHgSiHHHH/rB:s1;s1;s2;s2;s2;/rC:.1364,.7494,0;-2.3277,.7492,-.0001;1.8018,.7492,.0001;-2.8718,1.3997,1.223;-2.8721,1.4834,-1.1747;-2.8721,-.6352,-.0484;/R:/0/N:1,2/CRV:1.2 Hg Si H H H H 1 2 3 4 5 6 -3491.076 -400.251 -2.295 -1.481 -1.481 -1.482 9921.093 875.883 28.296 29.616 29.616 29.616 6430.017 475.632 26.001 28.135 28.135 28.134