AMS 2024.102 r122055 2024-06-07 2025-06-12T14:17:58.000 GEOMETRY OPTIMIZATION DFT PBE0 == Not Default == 210.999331 AuxInfo=1/0/N:1;3;2;4;5/rA:5nAuH0B0H0H0/rB:;;;;/rC:0,0,-.1176;0,0,-1.8187;0,0,1.9511;-.9975,0,2.6593;.9975,0,2.6593; Restricted Restricted DFT Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Symmetry SymmetrizeTolerance 0.001 End System Atoms Au 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 -1 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(2V) EndEngine C(2V) -1 SCF CONVERGED 210.999331 AuxInfo=1/0/N:1;3;2;4;5/rA:5nAuH0B0H0H0/rB:;;;;/rC:0,0,-.1176;0,0,-1.8187;0,0,1.9511;-.9975,0,2.6593;.9975,0,2.6593; 917.51979100 209.88087600 1129.18892002 1 2 3 4 5 Au H B H H 0.03967091 -0.55229504 0.00904258 -0.24820922 -0.24820922 0.01979000 -0.57599211 -0.12374962 -0.16002414 -0.16002414 -0.53802072 -0.32446820 0.43611249 -0.28681178 -0.28681178 -11.365395 22.738252 -11.239541 -22.236798 0.000000 -22.103483 1 2 3 4 5 Au H B H H 0.15116247 -0.54857373 -0.09360781 -0.25449046 -0.25449046 0.00000000 0.00000000 -0.09131188 0.091312 4.42280254 0.00000000 0.00000000 7.47734513 -0.00000000 -11.90014767 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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-82.212641 -82.123403 -58.732903 -8.809678 -5.574222 -2.984417 -1.900485 -1.047491 4.583779 5.262538 6.546455 7.972220 8.241205 10.280386 12.853762 13.870501 14.945338 16.289255 18.139609 19.349263 23.574566 24.937437 28.176790 31.613096 34.691416 39.142025 40.949274 43.320881 48.013609 54.729002 59.270265 62.279257 66.788892 74.808431 74.893624 83.147345 83.713576 90.101433 95.041624 99.159526 106.270745 113.788277 119.830814 124.946448 128.303110 139.837563 153.503585 178.219361 195.257775 220.437794 251.685413 268.373946 460.926597 468.611691 495.526949 549.116353 840.233133 842.139189 860.068740 1306.508080 1384.492856 2303.586502 2339.983043 2709.044507 2735.290758 3475.296880 3675.799735 8848.963429 9549.670515 9594.582797 10496.988070 23516.359163 30368.453754 46827.822175 46908.778581 65449.729719 92106.905771 180780.028707 298235.886663 458370.086776 902408.220529 1040767.082841 2483655.340207 2342968.957576 8344476.317447 2721139900.000002 2721139900.000005 -2218.157170 -331.073657 -82.141885 -2.980079 8.405422 14.015806 21.476892 23.884973 40.679811 46.937629 74.599770 80.316711 83.435540 94.312993 120.021246 144.967134 251.429190 467.856263 840.907611 2302.556419 2708.598325 9548.894419 46826.428118 -12341.243350 -2820.337252 -2218.125690 -554.551930 -331.045113 -82.153196 -82.129487 -58.337910 -4.690154 -2.833137 4.342617 6.592192 8.467860 9.429176 13.692901 15.193250 18.633032 21.556213 24.379566 28.501078 35.898003 38.594265 41.021772 44.516989 57.803939 59.856830 66.350342 73.763589 82.797863 90.825552 96.565137 100.249732 116.831111 118.985655 133.008058 156.660089 162.842989 187.950424 255.279448 452.109248 467.183230 476.265276 845.438177 1295.083563 2301.645924 2313.455491 2715.071415 3659.768288 9559.847604 10473.688551 30334.395140 46846.113045 92054.573424 298174.001771 902381.712829 2342965.010019 2721139900.000001 -12341.259033 -2820.372656 -2218.148329 -554.622954 -331.103570 -82.209447 -82.136257 -58.451581 -3.482188 2.855859 5.034824 7.596881 9.721595 10.467933 15.180680 17.547039 21.162689 24.423530 27.983796 37.639533 39.513584 40.990073 50.077067 58.150395 66.513161 74.570672 76.878129 93.482393 96.716899 117.340869 118.938641 134.424563 146.438666 159.297109 255.180840 451.470293 467.194420 475.286087 845.526477 1294.345044 2301.659971 2312.403529 2715.293276 3658.762551 9560.263557 10472.226360 30332.291394 46846.937410 92051.357357 298170.208770 902380.090761 2342964.768623 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 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 -0.81228762 -22.103483 -1 GEOMETRY CONVERGED A1 A1 B2 A1 B1 A1 B2 A1 B1 A1 A2 B2 A1 B1 A1 B2 A1 B1 A1 B2 A2 A1 B1 A1 A1 A1 B2 B1 A2 B2 B1 A1 A1 B2 B1 A1 A1 B1 B2 A1 A2 B1 A1 A1 B2 B1 A1 B2 A1 A1 B1 B2 A1 A1 A2 B1 B1 B2 A1 B2 A1 B1 A1 A2 A1 B2 B1 A1 B2 A1 B1 A1 B2 A2 B1 A1 A2 B1 B2 A1 B2 A1 B1 A1 A1 B1 B2 B1 A1 B2 A2 A1 B2 B1 A1 B1 A2 A1 B2 A1 B1 B2 A1 B1 A1 B1 B2 A1 B1 B2 A2 A1 A1 B2 A2 B1 A1 A2 A1 A1 B1 B2 A2 A1 B1 B2 A1 B1 A1 A1 B1 B2 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 B1 B2 A1 B2 B1 A1 A1 B1 B2 A2 A1 B2 B1 A1 A2 A1 B1 B2 A1 A1 B2 B1 A1 A1 A2 A1 B1 B2 A1 B2 B1 A1 A1 B2 B1 A1 A2 A1 B1 B2 A1 A1 B2 B1 A1 A1 B2 B1 A1 A1 B2 B1 A1 A1 B2 B1 A1 A1 A1 1 2 1 3 1 4 2 5 2 6 1 3 7 3 8 4 9 4 10 5 2 11 5 12 13 14 6 6 3 7 7 15 16 8 8 17 18 9 9 19 4 10 20 21 10 11 22 11 23 24 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255.1807 255.2793 268.3738 451.4701 452.1090 460.9264 467.1830 467.1942 467.8560 468.6114 475.2858 476.2650 495.5267 549.1161 840.2327 840.9072 842.1387 845.4377 845.5260 860.0683 1294.3444 1295.0829 1306.5074 1384.4921 2301.6447 2301.6587 2302.5552 2303.5853 2312.4023 2313.4543 2339.9818 2708.5969 2709.0431 2715.0700 2715.2918 2735.2893 3475.2950 3658.7606 3659.7663 3675.7978 8848.9587 9548.8893 9549.6654 9559.8425 9560.2585 9594.5777 10472.2208 10473.6830 10496.9825 23516.3467 30332.2753 30334.3790 30368.4376 46826.4032 46827.7973 46846.0881 46846.9125 46908.7536 65449.6949 92051.3084 92054.5245 92106.8568 180779.9325 298170.0502 298173.8432 298235.7280 458369.8429 902379.6107 902381.2328 902407.7405 1040766.5292 2342963.5223 2342963.7637 2342967.7112 2483654.0190 8344471.8786 0.00005961214961 0.00008784072687 0.00014198786411 1 2 3 4 5 Au H B H H 0.1512 -0.5486 -0.0936 -0.2545 -0.2545 11.2478 1.5088 3.0926 1.2159 1.2159 24.0779 0.0356 1.9620 0.0368 0.0368 29.5391 0.0042 0.0362 0.0018 0.0018 13.9840 0.0000 0.0028 0.0000 0.0000