AMS 2024.102 r122055 2024-06-07 2025-05-02T12:47:47.000 GEOMETRY OPTIMIZATION DFT PBE0 == Not Default == 280.017575 AuxInfo=1/0/N:3;4;5;6;8;10;1;2;7;9;11;12;13/rA:13nHgH0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.0182,-.0432,.0001;-1.6172,-.0434,.0003;2.1032,-.0432,-.0001;2.8249,-1.2372,.0426;2.8252,1.1505,-.0427;4.2123,-1.24,.0429;2.307,-2.1898,.0767;4.2126,1.153,-.0426;2.3075,2.1033,-.0769;4.9096,-.0436,.0003;4.7499,-2.1807,.0765;4.7505,2.0935,-.0763;5.9933,-.0437,.0003; Restricted Restricted DFT Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Symmetry SymmetrizeTolerance 0.001 End System Atoms Hg 0.01440922 -0.04322767 0.00000000 H -1.62559078 -0.04322767 0.00000000 C 2.12440922 -0.04322767 0.00000000 C 2.82193066 -1.25074936 0.04273888 C 2.82191483 1.16391734 -0.04283681 C 4.21664258 -1.25100679 0.04331905 H 2.27173762 -2.20224094 0.07728132 C 4.21705271 1.16379774 -0.04325793 H 2.27231754 2.11571817 -0.07670477 C 4.91447402 -0.04337821 -0.00005195 H 4.76650545 -2.20272603 0.07763853 H 4.76673771 2.11571753 -0.07745340 H 6.01415395 -0.04383311 0.00035532 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 Nosym EndEngine NOSYM 0 SCF CONVERGED 280.017575 AuxInfo=1/0/N:3;4;5;6;8;10;1;2;7;9;11;12;13/rA:13nHgH0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:.0182,-.0432,.0001;-1.6172,-.0434,.0003;2.1032,-.0432,-.0001;2.8249,-1.2372,.0426;2.8252,1.1505,-.0427;4.2123,-1.24,.0429;2.307,-2.1898,.0767;4.2126,1.153,-.0426;2.3075,2.1033,-.0769;4.9096,-.0436,.0003;4.7499,-2.1807,.0765;4.7505,2.0935,-.0763;5.9933,-.0437,.0003; 3279.47501500 373.28069100 3655.14378214 1 2 3 4 5 6 7 8 9 10 11 12 13 Hg H C C C C H C H C H H H 0.71582942 -0.36185291 -0.26321200 0.03626362 0.03626188 0.05790935 -0.07861675 0.05791311 -0.07860744 0.05959220 -0.06103382 -0.06103486 -0.05941181 0.45957238 -0.20904242 -0.26873858 0.08139764 -0.22010191 0.18897390 -0.05576426 -0.12003260 0.10699856 -0.22777876 -0.01040415 0.16754959 0.10737061 10.90825008 -1.84148620 -48.02772510 24.59908124 42.21726115 -56.51220569 3.29233897 84.01462056 -21.67182993 -40.76957724 26.43612953 -37.00805954 14.36320199 -64.975299 83.604761 -20.683544 -87.553747 0.000000 -89.607830 1 2 3 4 5 6 7 8 9 10 11 12 13 Hg H C C C C H C H C H H H 0.82826049 -0.38797594 -0.51815533 0.16282435 0.16285496 0.10458869 -0.11316355 0.10455618 -0.11315495 0.03983430 -0.10913046 -0.10912254 -0.05221620 0.12465775 0.00002179 -0.00006358 0.000067 -0.01015094 -0.01593573 0.00018816 4.42847140 -0.31702937 -4.41832045 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 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19.159832 20.219167 21.441762 22.968297 22.987203 23.025351 24.921011 25.095063 26.193782 26.826619 27.373540 27.816381 27.945699 28.369668 28.578831 28.993496 29.648462 29.706756 30.048331 30.374418 31.214396 31.975609 32.009133 32.167681 33.024628 34.707489 34.727293 35.105655 35.354344 35.555475 36.148280 36.598873 37.056607 37.426407 37.942165 38.673678 38.964555 39.021267 39.190965 39.567204 40.244004 41.514903 42.054350 42.327158 42.559085 43.441259 49.921246 50.226930 50.575431 51.615324 52.542067 52.556660 53.139771 53.182513 54.249903 54.327611 54.363560 55.178857 55.657721 57.845377 58.256040 59.612424 60.728158 61.888179 62.592092 64.204541 65.283722 66.228202 66.844363 67.827093 68.725307 69.252353 70.529303 70.924527 72.483687 72.601673 74.139970 74.656462 75.927210 76.224808 77.109146 77.413825 78.097741 79.458400 80.041949 81.083971 82.830657 83.021692 83.621771 83.839910 84.965039 85.112387 87.671002 89.362314 89.521828 91.899353 92.155691 92.475756 92.616132 94.706830 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2393846.162714 8547577.559694 2721139899.999998 2721139899.999998 2721139900.000000 2721139900.000000 2721139900.000001 2721139900.000002 2721139900.000003 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A -3.29302546 -89.607830 0 GEOMETRY CONVERGED 0.00008809501350 0.00018509060191 0.00037510052629 1 2 3 4 5 6 7 8 9 10 11 12 13 Hg H C C C C H C H C H H H 0.8283 -0.3880 -0.5182 0.1628 0.1629 0.1046 -0.1132 0.1046 -0.1132 0.0398 -0.1091 -0.1091 -0.0522 11.2686 1.3416 3.3616 3.0338 3.0338 3.0694 1.0337 3.0694 1.0337 3.0849 1.0313 1.0313 0.9765 24.1695 0.0419 3.0863 2.7337 2.7337 2.7572 0.0745 2.7572 0.0745 2.8057 0.0729 0.0729 0.0709 29.7365 0.0045 0.0651 0.0648 0.0648 0.0639 0.0050 0.0639 0.0050 0.0645 0.0049 0.0049 0.0048 13.9971 0.0000 0.0052 0.0048 0.0048 0.0049 0.0000 0.0049 0.0000 0.0050 0.0000 0.0000 0.0000 1 80 2 1 3 1 4 1 5 1 6 1 7 1 8 6 9 6 10 6 11 6 12 6 13 6 272.65419999999995 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