AMS 2024.102 r122055 2024-06-07 2025-04-30T11:03:10.000 GEOMETRY OPTIMIZATION DFT PBE0 == Not Default == 230.973364 AuxInfo=1/0/N:3;1;4;2/rA:4nHgH0C0O0/rB:;;;/rC:0,0,.4824;0,0,2.0718;0,0,-1.7226;0,0,-2.8315; Restricted Restricted DFT Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Symmetry SymmetrizeTolerance 0.001 End System Atoms Hg 0.00000000 0.00000000 0.00000000 H 0.00000000 0.00000000 1.50000000 C 0.00000000 0.00000000 -1.50000000 O 0.00000000 0.00000000 -2.00000000 End Charge 1 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(LIN) EndEngine C(LIN) 1 SCF CONVERGED 230.973364 AuxInfo=1/0/N:3;1;4;2/rA:4nHgH0C0O0/rB:;;;/rC:0,0,.4824;0,0,2.0718;0,0,-1.7226;0,0,-2.8315; 1415.58643000 491.34548300 1909.44271517 1 2 3 4 Hg H C O 0.94260405 -0.17304084 0.18940821 0.04102858 0.81799524 -0.08754234 0.12479688 0.14475022 0.67801506 -0.01385037 0.21726800 0.11856731 -19.701998 13.883971 4.864795 -14.090988 0.000000 -15.044220 1 2 3 4 Hg H C O 1.00933503 -0.22845390 0.36969553 -0.15057665 -0.00000000 0.00000000 -0.76949402 0.769494 -3.01598745 -0.00000000 -0.00000000 -3.01598745 0.00000000 6.03197490 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 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 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 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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 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 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 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 2.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -83175.269452 -14785.904252 -12744.146641 -3533.482802 -2941.682342 -2320.909403 -793.259322 -598.536588 -533.085398 -367.429728 -289.106236 -131.818616 -110.445757 -79.136040 -39.748584 -23.503834 -21.867307 -18.554341 -15.694829 -6.471688 -3.528586 -2.247646 -0.340317 0.331387 3.000665 3.823025 5.920862 7.638902 11.053186 12.882346 17.520014 22.380271 23.085291 28.289279 29.855626 42.763589 46.090530 50.330158 55.960282 70.163777 77.192533 81.746763 90.995293 101.327615 123.160827 124.763841 140.440142 149.598805 166.555378 185.580794 216.628460 291.922257 327.559121 427.396579 449.715721 519.043183 571.667948 980.514033 1315.216174 1482.997213 1550.220635 2561.884827 2977.063475 3501.279938 3715.891317 3740.962445 9431.008525 10130.352373 10505.898070 24756.987809 30251.054685 48017.890735 68168.008175 92486.906308 186311.077407 302768.843717 467471.819388 913891.688597 1057003.009971 2534193.217143 2393842.695305 8547578.416427 2721139900.000004 -12744.157789 -2941.748346 -2320.923835 -598.589075 -367.429482 -110.440450 -78.825756 -20.555749 -19.770408 -8.084424 -5.129587 -1.642517 -0.711239 2.805993 5.001462 7.452552 9.566622 14.761338 22.980157 28.145570 30.428131 34.802840 44.422322 55.945034 66.288898 87.361903 96.224885 105.556516 116.573498 124.261393 145.693455 195.630564 311.827819 443.676012 503.568339 963.374249 1307.594016 2541.176838 2952.045399 3705.473324 10088.303125 10489.729871 30226.165413 47942.020802 92447.436744 302722.329693 913871.889315 2393839.811106 -12744.157789 -2941.748346 -2320.923835 -598.589075 -367.429482 -110.440450 -78.825756 -20.555749 -19.770408 -8.084424 -5.129587 -1.642517 -0.711239 2.805993 5.001462 7.452552 9.566622 14.761338 22.980157 28.145570 30.428131 34.802840 44.422322 55.945034 66.288898 87.361903 96.224885 105.556516 116.573498 124.261393 145.693455 195.630564 311.827819 443.676012 503.568339 963.374249 1307.594016 2541.176838 2952.045399 3705.473324 10088.303125 10489.729871 30226.165413 47942.020802 92447.436744 302722.329693 913871.889315 2393839.811106 -2320.975907 -367.480844 -110.439069 -19.628021 -1.469294 4.325134 5.008375 20.266056 26.000389 28.530186 37.777480 70.975297 86.281524 95.939732 112.250746 140.791936 310.950633 495.719230 962.077434 2530.392569 2950.083485 10085.008485 47936.092108 -2320.975907 -367.480844 -110.439069 -19.628021 -1.469294 4.325134 5.008375 20.266056 26.000389 28.530186 37.777480 70.975297 86.281524 95.939732 112.250746 140.791936 310.950633 495.719230 962.077434 2530.392569 2950.083485 10085.008485 47936.092108 -110.476097 5.437935 28.721459 83.765747 110.250325 111.944544 495.381526 2529.919914 -110.476097 5.437935 28.721459 83.765747 110.250325 111.944544 495.381526 2529.919914 SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy PHI:x3-3xy2 PHI:x3-3xy2 PHI:x3-3xy2 PHI:x3-3xy2 PHI:x3-3xy2 PHI:x3-3xy2 PHI:x3-3xy2 PHI:x3-3xy2 PHI:3x2y-y3 PHI:3x2y-y3 PHI:3x2y-y3 PHI:3x2y-y3 PHI:3x2y-y3 PHI:3x2y-y3 PHI:3x2y-y3 PHI:3x2y-y3 -0.55286462 -15.044220 1 GEOMETRY CONVERGED SIGMA SIGMA PI SIGMA SIGMA PI SIGMA DELTA PI SIGMA SIGMA PI SIGMA SIGMA DELTA SIGMA PI SIGMA SIGMA PHI SIGMA PI DELTA SIGMA PI SIGMA SIGMA SIGMA PI PI DELTA SIGMA SIGMA PI SIGMA PI SIGMA SIGMA PI DELTA PI SIGMA SIGMA PI SIGMA SIGMA DELTA PI DELTA PHI SIGMA PI SIGMA PI SIGMA SIGMA PI SIGMA DELTA SIGMA PI SIGMA DELTA PI SIGMA DELTA PHI SIGMA PI PI DELTA SIGMA PI SIGMA SIGMA PI SIGMA PI SIGMA DELTA SIGMA SIGMA PHI DELTA PI SIGMA DELTA PI SIGMA PI PHI PHI DELTA PI SIGMA PI SIGMA SIGMA DELTA PI SIGMA SIGMA SIGMA PI SIGMA SIGMA DELTA PI SIGMA SIGMA PI SIGMA PHI DELTA PI SIGMA SIGMA DELTA PI SIGMA PI SIGMA SIGMA SIGMA PHI DELTA PI SIGMA DELTA PI SIGMA SIGMA PI SIGMA SIGMA SIGMA DELTA PI SIGMA PI SIGMA SIGMA PI SIGMA DELTA PI SIGMA SIGMA PI SIGMA SIGMA PI SIGMA SIGMA PI SIGMA SIGMA PI SIGMA SIGMA SIGMA 1 2 1 3 4 2 5 1 3 6 7 4 8 9 2 10 5 11 12 1 13 6 3 14 7 15 16 17 8 9 4 18 19 10 20 11 21 22 12 5 13 23 24 14 25 26 6 15 7 2 27 16 28 17 29 30 18 31 8 32 19 33 9 20 34 10 3 35 21 22 11 36 23 37 38 24 39 25 40 12 41 42 4 13 26 43 14 27 44 28 5 6 15 29 45 30 46 47 16 31 48 49 50 32 51 52 17 33 53 54 34 55 7 18 35 56 57 19 36 58 37 59 60 61 8 20 38 62 21 39 63 64 40 65 66 67 22 41 68 42 69 70 43 71 23 44 72 73 45 74 75 46 76 77 47 78 79 48 81 80 82 2.00 2.00 4.00 2.00 2.00 4.00 2.00 4.00 4.00 2.00 2.00 4.00 2.00 2.00 4.00 2.00 4.00 2.00 2.00 4.00 2.00 4.00 4.00 2.00 4.00 2.00 2.00 2.00 4.00 4.00 4.00 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 -83175.2252 -14785.8964 -12744.1510 -12744.1399 -3533.4809 -2941.7468 -2941.6808 -2320.9747 -2320.9226 -2320.9082 -793.2589 -598.5888 -598.5363 -533.0851 -367.4806 -367.4295 -367.4293 -289.1061 -131.8185 -110.4760 -110.4457 -110.4404 -110.4390 -79.1360 -78.8257 -39.7486 -23.5038 -21.8673 -20.5557 -19.7704 -19.6280 -18.5543 -15.6948 -8.0844 -6.4717 -5.1296 -3.5286 -2.2476 -1.6425 -1.4693 -0.7112 -0.3403 0.3314 2.8060 3.0007 3.8230 4.3251 5.0015 5.0084 5.4379 5.9209 7.4525 7.6389 9.5666 11.0532 12.8823 14.7613 17.5200 20.2660 22.3803 22.9801 23.0853 26.0004 28.1456 28.2893 28.5302 28.7214 29.8556 30.4281 34.8028 37.7775 42.7636 44.4223 46.0905 50.3301 55.9450 55.9603 66.2889 70.1637 70.9753 77.1925 81.7467 83.7657 86.2815 87.3619 90.9952 95.9397 96.2248 101.3276 105.5565 110.2503 111.9445 112.2507 116.5734 123.1608 124.2613 124.7638 140.4401 140.7919 145.6934 149.5987 166.5553 185.5807 195.6305 216.6283 291.9221 310.9505 311.8277 327.5589 427.3964 443.6758 449.7155 495.3813 495.7190 503.5681 519.0429 571.6676 962.0769 963.3737 980.5135 1307.5933 1315.2155 1482.9964 1550.2198 2529.9186 2530.3912 2541.1755 2561.8835 2950.0819 2952.0438 2977.0619 3501.2781 3705.4714 3715.8893 3740.9605 9431.0035 10085.0031 10088.2978 10130.3470 10489.7243 10505.8925 24756.9746 30226.1493 30251.0386 47936.0666 47941.9953 48017.8652 68167.9719 92447.3876 92486.8571 186310.9783 302722.1687 302768.6827 467471.5707 913871.4032 913891.2025 1057002.4477 2393838.5377 2393841.4219 2534191.8691 8547573.8695 0.00008500563094 0.00015069039952 0.00017933787705 1 2 3 4 Hg H C O 1.0093 -0.2285 0.3697 -0.1506 11.1265 1.1670 3.5352 3.8395 24.0765 0.0553 2.0080 4.2318 29.7716 0.0061 0.0776 0.0724 14.0161 0.0000 0.0095 0.0069 1 80 2 1 3 6 4 8 228.60010000000003 AuxInfo=1/0/N:3,4;1;2/CRV:1.1,2.1;;/rA:4nHgHC2O1/rB:s1;s1;s3;/rC:0,0,.4824;0,0,2.0717;0,0,-1.7226;0,0,-2.8315;/R:/0/N:3,1,4/CRV:1.2,2.2,3.1 Hg H C O 1 2 3 4 -1743.860 -1.309 -236.941 -458.747 9919.620 27.239 261.848 391.834 8175.760 25.930 24.907 -66.912