AMS 2024.102 r122055 2024-06-07 2026-05-14T11:30:37.000 GEOMETRY OPTIMIZATION DFT PBE0 == Not Default == 205.982237 AuxInfo=1/0/N:1;2/rA:2nTl0H0/rB:;/rC:-.9537,0,0;.9537,0,0; Restricted Restricted DFT Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Symmetry SymmetrizeTolerance 0.001 End System Atoms Tl -1.00000000 0.00000000 0.00000000 H 1.00000000 0.00000000 0.00000000 End Charge 0 End task GeometryOptimization GeometryOptimization Convergence Quality VeryGood End End Engine ADF Relativity Level Scalar End SpinPolarization 0 AddDiffuseFit True Basis PerAtomType Symbol Tl 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 205.982237 AuxInfo=1/0/N:1;2/rA:2nTl0H0/rB:;/rC:-.9537,0,0;.9537,0,0; 577.47707900 40.43022100 620.53418398 1 2 Tl H 0.49222453 -0.49222453 0.16921445 -0.16921445 0.61643732 -0.61643732 -1.833912 4.169639 -2.278665 -5.125069 0.000000 -5.068007 1 2 Tl H 0.34004654 -0.34004654 -0.61034288 0.00000000 -0.00000000 0.000000 -5.75839431 0.00000001 0.00000001 2.87919713 0.00000001 2.87919718 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 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 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191568.250110 308792.286022 308792.286023 308813.056641 476603.832611 925897.761072 925897.761072 925906.543336 1075357.084781 2586835.107975 2445069.657851 2445069.657851 2445070.911461 8749440.579761 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A -0.18624574 -5.068007 0 GEOMETRY CONVERGED 0.00011177027477 0.00012290441612 0.00013945574641 1 2 Tl H 0.3400 -0.3400 11.9043 1.3170 24.7519 0.0219 29.9987 0.0011 14.0050 0.0000