AMS 2024.102 r122055 2024-06-07 2025-06-16T11:15:34.000 GEOMETRY OPTIMIZATION DFT PBE0 == Not Default == 216.003405 AuxInfo=1/0/N:3;1;2;4;5/rA:5nHgH0B0H0H0/rB:;;;;/rC:0,0,-.1507;0,0,-1.8203;0,0,2.0135;-1.0161,0,2.6454;1.0161,0,2.6454; Restricted Restricted DFT Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Symmetry SymmetrizeTolerance 0.001 End System Atoms Hg 0.00000000 0.00000000 -0.17333333 H 0.00000000 0.00000000 -1.81333333 B 0.00000000 -0.00000000 2.04666667 H -1.02190998 0.00000000 2.63666667 H 1.02190998 0.00000000 2.63666667 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 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(2V) EndEngine C(2V) 0 SCF CONVERGED 216.003405 AuxInfo=1/0/N:3;1;2;4;5/rA:5nHgH0B0H0H0/rB:;;;;/rC:0,0,-.1507;0,0,-1.8203;0,0,2.0135;-1.0161,0,2.6454;1.0161,0,2.6454; 942.12656600 217.79604200 1161.66693091 1 2 3 4 5 Hg H B H H 0.58124832 -0.38932445 0.14529498 -0.16860942 -0.16860942 0.48159422 -0.32379990 -0.05560053 -0.05109690 -0.05109690 0.16833679 -0.18858087 0.42025444 -0.20000518 -0.20000518 -10.770081 16.920926 -6.411949 -17.463786 0.000000 -17.724889 1 2 3 4 5 Hg H B H H 0.71681358 -0.42785820 0.05199842 -0.17047690 -0.17047690 0.00000000 0.00000000 0.25225758 0.252258 1.32285232 0.00000000 0.00000000 3.53260217 0.00000000 -4.85545449 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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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 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 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 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 -83168.969853 -14779.128609 -12737.343730 -3526.590754 -2934.774627 -2314.077177 -2314.000563 -786.324354 -591.569770 -360.562978 -360.464942 -185.375282 -124.857623 -103.500445 -103.471187 -72.000229 -15.016823 -13.215213 -12.832016 -9.670047 -7.169620 0.695176 1.185548 2.223933 2.397973 2.858695 5.150005 5.642051 8.129169 8.731232 9.526278 11.274996 13.367790 13.919242 16.865069 21.435082 23.038932 28.445986 29.049574 31.894466 32.664508 35.507700 39.394684 47.672732 51.254419 54.562681 55.935674 64.222380 76.324963 77.750028 84.712576 91.469864 95.914992 97.676025 100.618708 103.133801 108.308724 119.318176 122.474547 128.235166 134.032196 151.911470 169.576111 194.649284 223.336234 317.910452 333.066052 459.844453 503.632729 527.672601 579.073759 834.108711 969.208486 987.101432 1326.679237 1490.352544 2538.648137 2571.072642 2957.280141 2982.758183 3727.703612 3748.934655 9438.530842 10092.294224 10135.264455 10521.961432 24765.151325 30270.858062 47943.372075 48021.024101 68176.724680 92513.913911 186319.738180 302798.163645 467478.890164 913904.199943 1057007.592501 2534196.185554 2393845.362106 8547577.614129 2721139900.000000 2721139900.000002 -2314.076974 -360.562171 -103.493846 -12.831661 2.450312 9.079701 9.784257 16.197749 31.883782 35.348648 42.011804 73.875563 77.539752 91.689637 102.642561 119.501528 140.292765 317.777157 502.875417 969.065162 2537.614321 2957.070000 10091.905742 47942.658845 -12737.358967 -2934.845865 -2314.013605 -591.652292 -360.465176 -103.565452 -103.467138 -71.892653 -13.031804 -9.739674 -0.591835 2.394632 2.890667 4.427340 8.343548 10.276170 10.601148 14.107790 15.293513 22.783012 29.244983 33.356801 34.015987 35.282400 39.243516 50.430760 54.346844 61.056151 76.675881 85.706247 91.140228 96.445696 104.862234 114.814812 118.675870 130.538534 152.125485 159.775744 184.543198 320.497206 451.046480 502.269943 510.246121 972.368155 1315.147798 2536.835377 2547.388535 2961.832109 3713.490573 10099.983420 10498.352507 30235.574092 47957.288589 92457.926386 302732.274569 913876.241916 2393841.291953 2721139900.000001 -12737.363592 -2934.857547 -2314.021099 -591.676370 -360.484828 -103.565499 -103.488097 -71.936931 -13.003300 -2.517706 0.188522 2.837022 3.289215 6.084852 10.515029 10.614429 12.383459 14.877813 22.947406 30.153142 33.044939 35.225315 35.630504 43.438456 51.011885 61.422696 71.567906 88.361172 91.205627 103.784807 111.924482 118.647870 131.298180 145.062163 152.378995 318.697951 450.390757 502.280590 509.784841 970.316911 1314.378442 2536.849105 2546.905592 2958.953333 3712.403297 10095.130433 10496.720316 30233.123801 47948.508386 92454.044417 302727.713243 913874.303059 2393841.009807 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 A1 A1 A1 A1 A1 A1 A1 A1 A1 A1 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 A2 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B1 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 B2 -0.65137734 -17.724889 0 GEOMETRY CONVERGED A1 A1 B2 B1 A1 A1 B2 B1 A1 A1 A2 B2 B1 A1 A1 B2 B1 A1 A1 A2 B2 B1 A1 A1 A1 B2 B1 A1 A2 B2 A1 B1 A1 B2 B1 A1 A1 B1 B2 A1 A2 B1 A1 A1 B2 B1 B2 A1 A1 A1 B1 A1 A2 B2 A1 B1 B2 B1 A1 A1 B2 A1 B1 A1 A2 A1 A2 B1 B2 B1 B2 A1 B2 A1 A1 B1 B2 B1 A2 A1 A1 B1 B2 A1 A1 A1 B1 B2 A2 A1 A1 B2 B1 B1 B2 B1 A2 A1 B2 B1 A1 A2 B2 A1 B1 B2 A1 B1 A1 A1 B1 B2 A1 B2 A2 A1 B1 A2 A1 A1 B1 B2 B1 B2 A1 A2 A1 B1 A1 A1 A2 A1 B2 B1 A1 B2 B1 B2 B1 A1 A2 A1 A1 B1 B2 A1 A2 B2 A1 B1 B2 B1 A1 B1 A1 A1 A2 A1 B2 B1 A1 B2 B1 A1 B1 B2 A2 A1 B2 B1 A1 A1 A1 A2 A1 B2 B1 A1 B2 B1 A1 A1 B1 B2 A2 A1 B2 B1 A1 A2 A1 B2 B1 A1 B2 B1 A1 A1 A1 A2 A1 B2 B1 A1 B2 B1 A1 A1 B2 B1 A1 A2 A1 B2 B1 A1 A1 B2 B1 A1 A1 B2 B1 A1 A1 B2 B1 A1 A1 B2 B1 A1 A1 A1 1 2 1 1 3 4 2 2 5 6 1 3 3 7 8 4 4 9 10 2 5 5 11 12 13 6 6 14 3 7 15 7 16 8 8 17 18 9 9 19 4 10 20 21 10 11 11 22 23 24 12 25 5 12 26 13 13 14 27 28 14 29 15 30 6 31 7 16 15 17 16 32 17 33 34 18 18 19 8 35 36 20 19 37 38 39 21 20 9 40 41 21 22 23 22 24 10 42 23 25 43 11 24 44 26 25 45 27 46 47 28 26 48 27 12 49 29 13 50 51 30 28 31 29 52 14 53 32 54 55 15 56 30 33 57 31 34 32 35 58 16 59 60 36 33 61 17 34 62 37 35 38 63 39 64 65 18 66 36 40 67 37 41 68 42 38 19 69 39 43 70 71 72 20 73 40 44 74 41 45 75 76 46 42 21 77 43 47 78 22 79 44 48 80 45 49 81 82 83 23 84 46 50 85 47 51 86 87 48 52 88 24 89 49 53 90 91 50 54 92 93 51 55 94 95 52 56 96 97 53 57 99 98 100 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 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 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 -83168.9256 -14779.1207 -12737.3568 -12737.3522 -12737.3370 -3526.5889 -2934.8560 -2934.8443 -2934.7731 -2314.0759 -2314.0757 -2314.0199 -2314.0124 -2313.9993 -786.3239 -591.6761 -591.6520 -591.5695 -360.5628 -360.5620 -360.4846 -360.4650 -360.4648 -185.3752 -124.8576 -103.5654 -103.5654 -103.5004 -103.4938 -103.4880 -103.4711 -103.4671 -72.0002 -71.9369 -71.8926 -15.0168 -13.2152 -13.0318 -13.0033 -12.8320 -12.8317 -9.7397 -9.6700 -7.1696 -2.5177 -0.5918 0.1885 0.6952 1.1855 2.2239 2.3946 2.3980 2.4503 2.8370 2.8587 2.8907 3.2892 4.4273 5.1500 5.6420 6.0848 8.1292 8.3435 8.7312 9.0797 9.5263 9.7843 10.2762 10.5150 10.6011 10.6144 11.2750 12.3835 13.3678 13.9192 14.1078 14.8778 15.2935 16.1977 16.8651 21.4351 22.7830 22.9474 23.0389 28.4460 29.0496 29.2450 30.1531 31.8838 31.8944 32.6645 33.0449 33.3568 34.0160 35.2253 35.2824 35.3486 35.5077 35.6305 39.2435 39.3947 42.0118 43.4384 47.6727 50.4307 51.0119 51.2544 54.3468 54.5627 55.9356 61.0561 61.4227 64.2223 71.5679 73.8755 76.3249 76.6758 77.5397 77.7500 84.7125 85.7062 88.3611 91.1402 91.2056 91.4698 91.6896 95.9149 96.4456 97.6760 100.6187 102.6425 103.1337 103.7848 104.8622 108.3087 111.9244 114.8148 118.6478 118.6758 119.3181 119.5015 122.4745 128.2351 130.5385 131.2981 134.0321 140.2927 145.0621 151.9114 152.1254 152.3789 159.7757 169.5760 184.5431 194.6492 223.3361 317.7770 317.9103 318.6978 320.4970 333.0659 450.3905 451.0462 459.8442 502.2697 502.2803 502.8751 503.6325 509.7846 510.2458 527.6723 579.0735 834.1083 969.0646 969.2080 970.3164 972.3676 987.1009 1314.3777 1315.1471 1326.6785 1490.3518 2536.8340 2536.8478 2537.6130 2538.6468 2546.9042 2547.3872 2571.0713 2957.0684 2957.2786 2958.9518 2961.8305 2982.7566 3712.4013 3713.4886 3727.7016 3748.9327 9438.5258 10091.9004 10092.2889 10095.1251 10099.9780 10135.2591 10496.7147 10498.3469 10521.9558 24765.1382 30233.1077 30235.5580 30270.8420 47942.6333 47943.3466 47948.4829 47957.2631 48020.9986 68176.6884 92453.9952 92457.8772 92513.8647 186319.6391 302727.5522 302732.1135 302798.0026 467478.6415 913873.8169 913875.7558 913903.7138 1057007.0302 2393839.7364 2393840.0185 2393844.0887 2534194.8375 8547573.0672 0.00007887545658 0.00010983550898 0.00016375664586 1 2 3 4 5 Hg H B H H 0.7168 -0.4279 0.0520 -0.1705 -0.1705 11.3577 1.3881 3.0503 1.1310 1.1310 24.1555 0.0359 1.8690 0.0377 0.0377 29.7803 0.0039 0.0267 0.0018 0.0018 13.9896 0.0000 0.0020 0.0000 0.0000