AMS 2024.102 r122055 2024-06-07 2025-03-27T11:55:07.000 GEOMETRY OPTIMIZATION DFT PBE0 == Not Default == 221.976853 AuxInfo=1/0/N:3;1;2/rA:3nHgH0F0/rB:;;/rC:0,0,.127;0,0,1.7043;0,0,-1.8313; 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 F 0.00000000 0.00000000 -1.50000000 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(LIN) EndEngine C(LIN) 0 SCF CONVERGED 221.976853 AuxInfo=1/0/N:3;1;2/rA:3nHgH0F0/rB:;;/rC:0,0,.127;0,0,1.7043;0,0,-1.8313; 1066.10104000 109.93248200 1178.66784596 1 2 3 Hg H F 0.99246104 -0.29036233 -0.70209871 0.87399882 -0.30873921 -0.56525961 0.55616435 -0.13269349 -0.42347085 -7.327514 8.152391 0.028798 -10.468616 0.000000 -9.614941 1 2 3 Hg H F 0.93160415 -0.33231151 -0.59929264 0.00000000 0.00000000 1.17791272 1.177913 3.21229876 0.00000000 0.00000000 3.21229876 0.00000000 -6.42459752 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 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 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 1 2 3 4 5 6 7 1 2 3 4 5 6 7 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 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 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 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 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 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 2.00000000 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 -83169.622311 -14779.808725 -12738.052756 -3527.288155 -2935.473460 -2314.696357 -787.048690 -672.692807 -592.298784 -361.203182 -125.609227 -104.219981 -72.862840 -30.671328 -15.459844 -10.637906 -10.095929 -0.775688 0.814270 2.414054 3.289354 6.764498 7.830447 12.862776 13.952903 15.931027 25.966878 28.035199 29.505784 34.616711 48.999925 53.597486 61.388463 75.433159 84.010531 90.571259 96.080044 120.321488 135.950875 143.382816 156.558289 179.570163 223.203503 331.721179 456.842205 531.274705 577.949946 984.677438 1322.845878 1413.410404 1489.329824 2576.692510 2979.708311 3723.802210 3746.989323 9436.923370 10130.894248 10514.494500 24762.671670 30260.726891 48013.723340 68173.057469 92498.299785 186315.146250 302780.022501 467474.423247 913896.749260 1057004.350469 2534194.064092 2393843.931395 8547578.869271 2721139899.999999 2721139900.000002 -12738.072436 -2935.561284 -2314.713694 -592.391740 -361.201044 -104.212555 -72.652110 -13.972529 -9.803293 -0.749748 2.637665 3.112491 8.812301 11.940653 14.528772 22.781684 29.081218 33.174546 35.454376 48.758007 52.270487 92.871900 101.550658 104.700348 134.034669 151.505196 152.595853 317.862868 449.871699 510.127758 969.357768 1313.821499 2547.379137 2957.906435 3711.708442 10093.849380 10495.929880 30232.227446 47946.706137 92453.127142 302726.827495 913874.101563 2393840.632343 -12738.072436 -2935.561284 -2314.713694 -592.391740 -361.201044 -104.212555 -72.652110 -13.972529 -9.803293 -0.749748 2.637665 3.112491 8.812301 11.940653 14.528772 22.781684 29.081218 33.174546 35.454376 48.758007 52.270487 92.871900 101.550658 104.700348 134.034669 151.505196 152.595853 317.862868 449.871699 510.127758 969.357768 1313.821499 2547.379137 2957.906435 3711.708442 10093.849380 10495.929880 30232.227446 47946.706137 92453.127142 302726.827495 913874.101563 2393840.632343 -2314.781729 -361.289561 -104.215306 -13.535761 2.492537 9.388978 10.205527 31.421398 34.346882 37.727360 76.518327 98.544986 102.419108 119.904239 317.039768 502.241406 968.236039 2536.952119 2956.268099 10091.150395 47941.892694 -2314.781729 -361.289561 -104.215306 -13.535761 2.492537 9.388978 10.205527 31.421398 34.346882 37.727360 76.518327 98.544986 102.419108 119.904239 317.039768 502.241406 968.236039 2536.952119 2956.268099 10091.150395 47941.892694 -104.292393 10.384227 34.550270 98.590748 117.969919 501.520739 2536.080303 -104.292393 10.384227 34.550270 98.590748 117.969919 501.520739 2536.080303 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: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: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:3x2y-y3 PHI:3x2y-y3 PHI:3x2y-y3 PHI:3x2y-y3 PHI:3x2y-y3 PHI:3x2y-y3 PHI:3x2y-y3 -0.35334241 -9.614941 0 GEOMETRY CONVERGED SIGMA SIGMA PI SIGMA SIGMA PI SIGMA DELTA PI SIGMA SIGMA SIGMA PI SIGMA DELTA SIGMA PI SIGMA PHI SIGMA DELTA PI SIGMA PI SIGMA SIGMA PI DELTA SIGMA SIGMA PI SIGMA PI SIGMA SIGMA DELTA PI PI SIGMA SIGMA SIGMA PI DELTA DELTA PHI PI SIGMA SIGMA PI SIGMA PI SIGMA SIGMA PI SIGMA DELTA PI DELTA PHI SIGMA PI DELTA PI SIGMA PI SIGMA SIGMA SIGMA DELTA SIGMA SIGMA PI SIGMA DELTA PHI PI DELTA PI PHI DELTA SIGMA PI SIGMA SIGMA PI PI SIGMA SIGMA SIGMA DELTA PI SIGMA PI SIGMA PHI DELTA PI SIGMA SIGMA DELTA PI SIGMA PI SIGMA SIGMA SIGMA PHI DELTA PI SIGMA DELTA PI 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 8 4 9 2 10 5 11 1 12 3 6 13 7 14 15 8 4 16 17 9 18 10 19 20 5 11 12 21 22 23 13 6 7 2 14 24 25 15 26 16 27 28 17 29 8 18 9 3 30 19 10 20 31 21 32 33 34 11 35 36 22 37 12 4 23 13 24 5 14 38 25 39 40 26 27 41 42 43 15 28 44 29 45 6 16 30 46 47 17 31 48 32 49 50 51 7 18 33 52 19 34 53 35 54 55 56 20 36 57 37 58 59 38 60 21 39 61 62 40 63 64 41 65 66 42 67 68 43 70 69 71 2.00 2.00 4.00 2.00 2.00 4.00 2.00 4.00 4.00 2.00 2.00 2.00 4.00 2.00 4.00 2.00 4.00 2.00 4.00 2.00 4.00 4.00 2.00 4.00 2.00 2.00 4.00 4.00 2.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -83169.5781 -14779.8009 -12738.0657 -12738.0460 -3527.2863 -2935.5597 -2935.4719 -2314.7805 -2314.7125 -2314.6951 -787.0483 -672.6924 -592.3914 -592.2985 -361.2894 -361.2030 -361.2009 -125.6092 -104.2923 -104.2199 -104.2153 -104.2125 -72.8628 -72.6521 -30.6713 -15.4598 -13.9725 -13.5358 -10.6379 -10.0959 -9.8033 -0.7757 -0.7497 0.8143 2.4141 2.4925 2.6377 3.1125 3.2894 6.7645 7.8304 8.8123 9.3890 10.2055 10.3842 11.9406 12.8628 13.9529 14.5288 15.9310 22.7817 25.9669 28.0352 29.0812 29.5058 31.4214 33.1745 34.3469 34.5503 34.6167 35.4544 37.7273 48.7580 48.9999 52.2705 53.5975 61.3884 75.4331 76.5183 84.0105 90.5712 92.8719 96.0800 98.5449 98.5907 101.5506 102.4191 104.7003 117.9699 119.9042 120.3214 134.0346 135.9508 143.3827 151.5051 152.5958 156.5582 179.5701 223.2034 317.0396 317.8627 331.7210 449.8715 456.8420 501.5205 502.2411 510.1275 531.2744 577.9496 968.2355 969.3573 984.6769 1313.8208 1322.8452 1413.4097 1489.3290 2536.0790 2536.9508 2547.3778 2576.6911 2956.2665 2957.9049 2979.7067 3711.7065 3723.8002 3746.9873 9436.9183 10091.1450 10093.8440 10130.8889 10495.9243 10514.4889 24762.6585 30232.2114 30260.7108 47941.8672 47946.6806 48013.6978 68173.0212 92453.0780 92498.2506 186315.0471 302726.6665 302779.8614 467474.1746 913873.6154 913896.2631 1057003.7882 2393839.3589 2393842.6580 2534192.7160 8547574.3224 0.00008412573675 0.00013431822692 0.00014604467419 1 2 3 Hg H F 0.9316 -0.3323 -0.5993 11.1257 1.2777 3.9533 24.1813 0.0489 5.6284 29.7231 0.0057 0.0158 14.0383 0.0000 0.0018 1 80 2 1 3 9 219.58840320000002 AuxInfo=1/1/N:3;1;2/rA:3nHgHF/rB:s1;s1;/rC:0,0,.127;0,0,1.7043;0,0,-1.8313;/R:/0/N:3,1/CRV:2.2 Hg H F 1 2 3 -2099.430 -0.312 -109.842 9921.249 29.544 475.405 7821.819 29.232 365.563