AMS 2024.102 r122055 2024-06-07 2025-05-05T17:51:13.000 GEOMETRY OPTIMIZATION DFT PBE0 == Not Default == 225.969290 AuxInfo=1/0/N:3;1;4;2/rA:4nAuH0C0O0/rB:;;;/rC:0,0,.3612;0,0,1.9626;0,0,-1.5994;0,0,-2.7244; Restricted Restricted DFT Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Symmetry SymmetrizeTolerance 0.001 End System Atoms Au 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 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 C(LIN) EndEngine C(LIN) 0 SCF CONVERGED 225.969290 AuxInfo=1/0/N:3;1;4;2/rA:4nAuH0C0O0/rB:;;;/rC:0,0,.3612;0,0,1.9626;0,0,-1.5994;0,0,-2.7244; 1429.09198300 322.48278700 1754.75427604 1 2 3 4 Au H C O 0.43692665 -0.37612243 0.05028193 -0.11108615 0.34718402 -0.33795507 0.00770260 -0.01693155 0.08352501 -0.18630177 0.09901625 0.00376051 -21.820577 27.351435 -10.810206 -20.904545 0.000000 -26.183894 1 2 3 4 Au H C O 0.37577934 -0.44929167 0.37669315 -0.30318082 -0.00000000 -0.00000000 -0.94492302 0.944923 0.76701487 0.00000000 -0.00000000 0.76701487 0.00000000 -1.53402973 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 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 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 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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 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 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 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 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 -80776.100902 -14290.804041 -12347.812891 -3392.375320 -2826.992796 -2224.779496 -747.326507 -561.326589 -527.010949 -337.798144 -283.218600 -115.121314 -88.905935 -65.640015 -33.717536 -17.741121 -15.365451 -9.881361 -7.824560 0.664999 1.466384 1.954256 5.207862 6.873211 7.793315 9.746560 11.351932 14.508730 17.826342 21.572763 27.524797 29.598281 31.114050 37.031608 46.179102 48.810105 57.201943 63.078474 68.204985 80.439312 86.632472 89.654735 96.051171 125.556680 133.657660 142.955024 153.817885 178.391111 194.984010 214.239312 263.250161 297.196255 431.488128 452.540965 491.540073 542.762716 856.728488 1296.964759 1378.200752 1571.416834 2337.236658 2733.710599 3467.990495 3504.535204 3665.854991 8842.704195 9596.800767 10484.679253 23510.006798 30354.032540 46918.513453 65443.596196 92088.711579 180774.958066 298216.784804 458366.350052 902399.648822 1040765.122786 2483654.965449 2342967.227804 8344474.857753 2721139899.999999 -12347.799697 -2826.999235 -2224.782389 -561.255420 -337.771289 -88.884682 -65.022332 -14.632193 -10.107415 -2.163162 0.643752 3.603879 4.681844 7.946281 13.494968 15.935110 18.311716 20.732593 32.719497 36.420660 41.393024 52.084664 64.249811 65.263150 74.707370 95.020425 110.226883 122.592493 131.295780 153.148692 200.597543 248.189421 445.282472 471.099389 838.015106 1288.112770 2309.209452 2707.379742 3652.464422 9551.534579 10466.039084 30326.394135 46836.834764 92046.202320 298166.465355 902378.054279 2342964.010354 -12347.799697 -2826.999235 -2224.782389 -561.255420 -337.771289 -88.884682 -65.022332 -14.632193 -10.107415 -2.163162 0.643752 3.603879 4.681844 7.946281 13.494968 15.935110 18.311716 20.732593 32.719497 36.420660 41.393024 52.084664 64.249811 65.263150 74.707370 95.020425 110.226883 122.592493 131.295780 153.148692 200.597543 248.189421 445.282472 471.099389 838.015106 1288.112770 2309.209452 2707.379742 3652.464422 9551.534579 10466.039084 30326.394135 46836.834764 92046.202320 298166.465355 902378.054279 2342964.010354 -2224.799908 -337.736188 -88.836870 -9.446085 4.059945 9.446470 18.410140 26.380465 34.204063 43.710963 68.392127 77.836772 91.792248 113.048028 145.805385 244.889911 461.097982 834.207776 2295.748117 2701.877346 9542.213619 46820.017805 -2224.799908 -337.736188 -88.836870 -9.446085 4.059945 9.446470 18.410140 26.380465 34.204063 43.710963 68.392127 77.836772 91.792248 113.048028 145.805385 244.889911 461.097982 834.207776 2295.748117 2701.877346 9542.213619 46820.017805 -88.791791 10.309493 34.789481 89.507847 112.419745 115.801971 460.562280 2294.988515 -88.791791 10.309493 34.789481 89.507847 112.419745 115.801971 460.562280 2294.988515 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: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: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 -0.96223990 -26.183894 0 GEOMETRY CONVERGED SIGMA SIGMA SIGMA PI SIGMA PI SIGMA DELTA PI SIGMA SIGMA SIGMA PI SIGMA SIGMA PI DELTA SIGMA SIGMA SIGMA PI DELTA PHI SIGMA PI SIGMA SIGMA SIGMA PI PI SIGMA DELTA SIGMA PI PI SIGMA SIGMA SIGMA PI DELTA PI SIGMA SIGMA SIGMA PI DELTA SIGMA PHI SIGMA PI SIGMA PI SIGMA PI DELTA PI SIGMA DELTA SIGMA SIGMA SIGMA PI DELTA PHI PI SIGMA PI DELTA SIGMA SIGMA PI SIGMA SIGMA PI PI SIGMA DELTA PI DELTA SIGMA SIGMA PHI SIGMA DELTA PI SIGMA PI PHI DELTA PHI PI SIGMA PI SIGMA SIGMA DELTA PI SIGMA SIGMA SIGMA PI SIGMA DELTA PI SIGMA SIGMA SIGMA PI SIGMA PHI DELTA PI SIGMA SIGMA DELTA PI SIGMA PI SIGMA SIGMA SIGMA PHI DELTA PI SIGMA DELTA PI SIGMA SIGMA SIGMA PI 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 3 1 4 2 5 1 3 6 7 8 4 9 10 5 2 11 12 13 6 3 1 14 7 15 16 17 8 9 18 4 19 10 11 20 21 22 12 5 13 23 24 25 14 6 26 2 27 15 28 16 29 17 7 18 30 8 31 32 33 19 9 3 20 34 21 10 35 36 22 37 38 23 24 39 11 25 12 40 41 4 42 13 26 43 27 5 14 6 28 44 29 45 46 15 30 47 48 49 31 50 16 32 51 52 53 33 54 7 17 34 55 56 18 35 57 36 58 59 60 8 19 37 61 20 38 62 63 64 39 65 66 21 40 67 41 68 69 42 70 22 43 71 72 44 73 74 45 75 76 46 77 78 47 80 79 81 2.00 2.00 2.00 4.00 2.00 4.00 2.00 4.00 4.00 2.00 2.00 2.00 4.00 2.00 2.00 4.00 4.00 2.00 2.00 2.00 4.00 4.00 4.00 2.00 4.00 2.00 2.00 2.00 4.00 4.00 2.00 4.00 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 -80776.0579 -14290.7964 -12347.8063 -12347.7931 -3392.3735 -2826.9977 -2826.9913 -2224.7987 -2224.7812 -2224.7783 -747.3261 -561.3263 -561.2551 -527.0107 -337.7980 -337.7711 -337.7360 -283.2184 -115.1213 -88.9059 -88.8846 -88.8368 -88.7917 -65.6400 -65.0223 -33.7175 -17.7411 -15.3654 -14.6322 -10.1074 -9.8814 -9.4461 -7.8246 -2.1632 0.6438 0.6650 1.4664 1.9543 3.6039 4.0599 4.6818 5.2079 6.8732 7.7933 7.9463 9.4465 9.7466 10.3095 11.3519 13.4950 14.5087 15.9351 17.8263 18.3117 18.4101 20.7326 21.5728 26.3805 27.5248 29.5983 31.1140 32.7195 34.2040 34.7895 36.4206 37.0316 41.3930 43.7109 46.1791 48.8101 52.0846 57.2019 63.0784 64.2498 65.2631 68.2049 68.3921 74.7073 77.8367 80.4393 86.6324 89.5078 89.6547 91.7922 95.0204 96.0511 110.2268 112.4197 113.0480 115.8019 122.5924 125.5566 131.2957 133.6576 142.9549 145.8053 153.1486 153.8178 178.3910 194.9839 200.5974 214.2392 244.8898 248.1893 263.2500 297.1961 431.4879 445.2822 452.5407 460.5620 461.0977 471.0991 491.5398 542.7624 834.2073 838.0147 856.7280 1288.1121 1296.9641 1378.2000 1571.4160 2294.9873 2295.7469 2309.2082 2337.2354 2701.8759 2707.3783 2733.7091 3467.9887 3504.5333 3652.4625 3665.8530 8842.6995 9542.2085 9551.5295 9596.7957 10466.0335 10484.6737 23509.9943 30326.3780 30354.0164 46819.9929 46836.8098 46918.4885 65443.5614 92046.1534 92088.6626 180774.8619 298166.3067 298216.6262 458366.1062 902377.5743 902399.1688 1040764.5692 2342962.7640 2342965.9815 2483653.6443 8344470.4189 0.00006315297900 0.00012395931674 0.00016220638262 1 2 3 4 Au H C O 0.3758 -0.4493 0.3767 -0.3032 11.0977 1.3961 3.5166 3.8229 24.1119 0.0469 1.9943 4.4088 29.3925 0.0063 0.1022 0.0649 14.0222 0.0000 0.0102 0.0065 1 79 2 1 3 6 4 8 224.97665000000003 AuxInfo=1/0/N:3,4;1;2/CRV:1.1,2.1;;/rA:4nAuHC2O1/rB:s1;s1;s3;/rC:0,0,.3612;0,0,1.9626;0,0,-1.5993;0,0,-2.7244;/R:/0/N:3,1,4/CRV:1.2,2.2,3.1 Au H C O 1 2 3 4 -3373.070 -0.746 -243.383 -403.127 9744.300 31.862 261.109 395.128 6371.231 31.117 17.726 -7.999