AMS 2024.102 r122055 2024-06-07 2025-01-27T10:44:13.000 GEOMETRY OPTIMIZATION DFT PBE0 == Not Default == 197.974376 AuxInfo=1/0/N:1;2/rA:2nAuH0/rB:;/rC:-.1973,.4899,0;-1.7309,.4899,0; Restricted Restricted DFT Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Symmetry SymmetrizeTolerance 0.001 End System Atoms Au -0.14409222 0.48991354 0.00000000 H -1.78409222 0.48991354 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 Au 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 197.974376 AuxInfo=1/0/N:1;2/rA:2nAuH0/rB:;/rC:-.1973,.4899,0;-1.7309,.4899,0; 431.02447100 80.45902100 512.29676294 1 2 Au H 0.26159346 -0.26159346 0.19182427 -0.19182427 -0.04288149 0.04288149 -4.550896 7.636596 -5.206967 -3.315998 0.000000 -5.437265 1 2 Au H 0.22682017 -0.22682017 0.55626497 -0.00000000 0.00000001 0.000000 1.70959036 0.77248719 -0.00000001 -0.85479527 0.00000001 -0.85479509 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 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 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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 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -80775.221541 -14289.807874 -12346.827677 -12346.816434 -12346.816434 -3391.359582 -2825.985880 -2825.985880 -2825.981963 -2223.785300 -2223.785299 -2223.776100 -2223.775386 -2223.775386 -746.311841 -560.312917 -560.240763 -560.240763 -336.802243 -336.759306 -336.759306 -336.719695 -336.719695 -114.133977 -87.904429 -87.874989 -87.874989 -87.812216 -87.812216 -87.778648 -87.778648 -64.718664 -64.100585 -64.100585 -11.914502 -9.265638 -9.265638 -8.691727 -8.691726 -7.449326 -2.372305 -0.171098 -0.171097 1.091422 2.331658 3.651784 3.894126 3.894126 4.036071 4.036073 4.302065 4.302097 8.144699 8.382662 9.650640 9.650640 10.219969 10.220021 10.487485 10.487485 12.140068 15.544151 16.480154 16.480154 17.879453 17.879453 18.828082 18.828129 23.281527 29.140636 29.565144 29.565144 30.889939 34.791060 34.791239 35.332748 35.332748 36.772174 36.772174 50.682365 52.304313 52.387068 52.387068 67.351747 67.351747 68.939963 68.940062 72.442750 77.503117 77.503294 82.253252 90.398976 97.585489 97.585489 113.301647 113.301647 113.851695 113.851828 119.519305 119.519305 126.355074 135.470966 153.601640 153.601641 154.063560 214.070890 245.703164 245.703226 246.898788 246.898788 251.155168 445.912708 445.942514 445.942514 461.520562 461.520562 461.886252 461.886286 464.296667 464.296667 474.938877 542.347406 835.116681 835.116698 836.537816 836.537816 842.026684 1288.804291 1288.804292 1289.348449 1377.835692 2295.988184 2295.988184 2296.563474 2296.563482 2300.131684 2300.131684 2315.266704 2702.802588 2702.802595 2704.938901 2704.938901 2713.052231 3468.414895 3653.038110 3653.038111 3654.179675 8840.613834 9543.089903 9543.089906 9546.756508 9546.756508 9560.850249 10466.393435 10466.393439 10468.283214 23506.016717 30326.441609 30326.441620 30329.280173 46820.686928 46820.686929 46827.345468 46827.345468 46852.918779 65436.863724 92045.701675 92045.701685 92050.150397 180765.519320 298165.518576 298165.518579 298170.857675 458356.399577 902377.800005 902377.800005 902380.103538 1040758.213771 2483650.333652 2342963.722182 2342963.722182 2342964.066557 8344476.414394 2721139900.000000 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A -0.19981572 -5.437265 0 GEOMETRY CONVERGED 0.00005940558770 0.00008478477912 0.00010887716410 1 2 Au H 0.2268 -0.2268 11.1480 1.1525 23.9845 0.0654 29.6393 0.0089 14.0014 0.0000 1 79 2 1 196.96655 AuxInfo=1/0/N:1;2/rA:2nAuH/rB:s1;/rC:-.1973,.4899,0;-1.7309,.4899,0;/R:/0/N:1 Au H 1 2 -1166.519 2.966 9747.273 30.627 8580.753 33.594