AMS 2024.102 r122055 2024-06-07 2025-10-27T13:48:12.000 GEOMETRY OPTIMIZATION DFT PBE0 == Not Default == 215.000925 AuxInfo=1/0/N:1;3;2;4;5;6/rA:6nAuH0N0H0H0H0/rB:;;;;;/rC:0,0,.3395;0,0,1.8989;0,0,-1.8396;.4731,.8195,-2.2005;.4731,-.8195,-2.2005;-.9462,0,-2.2005; Restricted Restricted DFT Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Symmetry SymmetrizeTolerance 0.001 End System Atoms Au -0.00000000000000 -0.00000000000000 0.33940854588807 H 0.00000000000000 0.00000000000000 1.89883079513421 N 0.00000000000000 -0.00000000000000 -1.83958903033226 H 0.47313688091515 0.81949711667971 -2.20043899023000 H 0.47313688091515 -0.81949711667971 -2.20043899023000 H -0.94627376183030 0.00000000000000 -2.20043899023000 End Charge 0 Symmetrize Yes 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(3v) EndEngine C(3V) 0 SCF CONVERGED 215.000925 AuxInfo=1/0/N:1;3;2;4;5;6/rA:6nAuH0N0H0H0H0/rB:;;;;;/rC:0,0,.3395;0,0,1.8989;0,0,-1.8396;.4731,.8195,-2.2005;.4731,-.8195,-2.2005;-.9462,0,-2.2005; 758.24741400 102.81739300 862.79302382 1 2 3 4 5 6 Au H N H H H 0.27727703 -0.37711100 -0.01530377 0.03836611 0.03836611 0.03840552 0.18724369 -0.35657602 -0.62648046 0.26525225 0.26525225 0.26530829 -0.07963461 -0.17684987 -0.51805948 0.26456066 0.26456066 0.24542263 -16.146371 29.691371 -17.740475 -26.664843 0.000000 -30.860319 1 2 3 4 5 6 Au H N H H H 0.15039968 -0.35066155 -0.09718518 0.09914902 0.09914902 0.09914902 -0.00000000 -0.00000000 -2.28824910 2.288249 -2.30711093 -0.00000000 0.00000000 -2.30711093 -0.00000000 4.61422185 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 1 2 3 4 5 6 7 8 9 10 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 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 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 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 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 0.00000000 0.00000000 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 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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 -80774.479012 -14288.875584 -12345.894902 -3390.410409 -2825.023821 -2222.808745 -745.366795 -559.339218 -393.437295 -335.833998 -113.173916 -86.939960 -86.866502 -63.633875 -26.129663 -12.406287 -8.818950 -6.515378 -0.725808 1.648021 2.163980 3.833117 5.427195 7.872019 9.596363 10.928186 11.838605 15.803529 19.336193 21.993441 29.390883 31.797241 32.649139 35.024236 36.355058 45.295773 50.409686 52.188015 56.390899 61.861570 72.907797 79.482492 85.474118 97.928483 109.286859 114.190062 125.049110 128.882263 136.979708 149.075347 159.846046 167.907150 174.749138 216.710124 261.583216 268.578581 453.298692 462.531614 487.584527 544.152954 854.087226 1298.558950 1381.164735 1968.746585 2297.056773 2331.475758 2729.626801 3472.044199 3666.781821 8848.507319 9588.600119 10486.317461 23517.119162 30354.657246 46901.896537 65453.573985 92088.474276 180783.598209 298215.877719 458378.343455 902399.353306 1040770.741219 2483656.578499 2342967.085903 8344475.338015 2721139900.000000 2721139900.000002 -86.866547 10.869664 24.572162 36.298378 80.267847 103.787732 114.223814 186.873734 462.514472 2297.026346 -12345.883522 -2825.048310 -2222.838743 -2222.812666 -559.310682 -335.797234 -335.795828 -86.912300 -86.860959 -63.157215 -15.152588 -8.136783 -7.767180 0.272260 1.619665 4.100105 4.388822 5.429775 6.958101 10.537429 11.823746 14.282886 17.244468 18.433370 19.471301 25.132752 33.046763 34.726279 36.636174 37.597611 43.199324 52.359951 53.938730 59.600021 69.274728 70.189218 76.612721 80.838588 84.452871 89.300302 98.301896 101.204647 115.531756 119.778098 128.458669 138.375394 154.385478 155.010631 185.084421 241.686151 246.959793 251.849929 447.298618 463.767515 469.591076 836.166730 841.393377 1290.540784 2298.776826 2306.686494 2703.891714 2711.383707 3655.105733 9544.326280 9556.974204 10468.821594 30329.399403 46822.204117 46844.995697 92049.533291 298169.760186 902379.634743 2342964.148636 -12345.883522 -2825.048310 -2222.838743 -2222.812666 -559.310682 -335.797234 -335.795828 -86.912300 -86.860959 -63.157215 -15.152588 -8.136783 -7.767180 0.272260 1.619665 4.100105 4.388822 5.429775 6.958101 10.537429 11.823746 14.282886 17.244468 18.433370 19.471301 25.132752 33.046763 34.726279 36.636174 37.597611 43.199324 52.359951 53.938730 59.600021 69.274728 70.189218 76.612721 80.838588 84.452871 89.300302 98.301896 101.204647 115.531756 119.778098 128.458669 138.375394 154.385478 155.010631 185.084421 241.686151 246.959793 251.849929 447.298618 463.767515 469.591076 836.166730 841.393377 1290.540784 2298.776826 2306.686494 2703.891714 2711.383707 3655.105733 9544.326280 9556.974204 10468.821594 30329.399403 46822.204117 46844.995697 92049.533291 298169.760186 902379.634743 2342964.148636 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 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:1 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 E1:2 -1.13409528 -30.860319 0 GEOMETRY CONVERGED A1 A1 A1 E1 A1 E1 A1 E1 E1 A1 A1 A1 E1 A1 A1 E1 E1 A1 A1 E1 A2 A1 E1 A1 E1 A1 E1 A1 A1 E1 E1 A1 A1 E1 E1 A1 A1 A1 E1 E1 A1 E1 E1 A1 A1 E1 A2 A1 E1 A1 E1 A1 E1 E1 A1 E1 A1 A2 E1 A1 A1 A1 E1 E1 A1 A2 A1 E1 E1 E1 A1 A1 A1 E1 E1 A1 E1 A1 E1 E1 A1 E1 A1 A2 E1 E1 A1 E1 A1 E1 E1 A2 A1 A1 A2 E1 E1 A1 E1 A1 A1 E1 A1 E1 E1 A1 A1 A1 E1 A2 A1 E1 E1 E1 A1 A1 E1 A1 A2 A1 E1 E1 A1 A1 E1 E1 A1 E1 A1 A1 A1 A2 A1 E1 E1 A1 E1 E1 A1 A1 E1 A1 A1 E1 E1 A1 E1 A1 A1 E1 A1 E1 E1 A1 A1 E1 A1 A1 E1 A1 A1 E1 A1 A1 E1 A1 A1 A1 1 2 3 1 4 2 5 3 4 6 7 8 5 9 10 6 7 11 12 8 1 13 9 14 10 15 11 16 17 12 13 18 19 14 15 20 21 22 16 17 23 18 19 24 25 20 2 26 21 27 22 28 23 24 29 25 30 3 26 31 32 33 27 28 34 4 35 29 30 31 36 37 38 32 33 39 34 40 35 36 41 37 42 5 38 39 43 40 44 41 42 6 45 46 7 43 44 47 45 48 49 46 50 47 48 51 52 53 49 8 54 50 51 52 55 56 53 57 9 58 54 55 59 60 56 57 61 58 62 63 64 10 65 59 60 66 61 62 67 68 63 69 70 64 65 71 66 72 73 67 74 68 69 75 76 70 77 78 71 79 80 72 81 82 73 84 83 85 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 4.00 2.00 2.00 4.00 2.00 4.00 2.00 4.00 2.00 2.00 4.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -80774.4360 -14288.8680 -12345.8883 -12345.8770 -3390.4086 -2825.0468 -2825.0223 -2222.8376 -2222.8115 -2222.8076 -745.3664 -559.3389 -559.3104 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2297.0251 2297.0556 2298.7756 2306.6853 2331.4745 2703.8903 2711.3823 2729.6253 3472.0424 3655.1038 3666.7799 8848.5026 9544.3212 9556.9691 9588.5950 10468.8160 10486.3119 23517.1067 30329.3833 30354.6411 46822.1792 46844.9708 46901.8716 65453.5392 92049.4843 92088.4253 180783.5020 298169.6016 298215.7191 458378.0996 902379.1547 902398.8733 1040770.1876 2342962.9023 2342965.8396 2483655.2573 8344470.8992 0.00006090091662 0.00010128677903 0.00016128639296 1 2 3 4 5 6 Au H N H H H 0.1504 -0.3507 -0.0972 0.0991 0.0991 0.0991 11.2041 1.2887 3.5102 0.8001 0.8001 0.8001 24.0608 0.0547 3.5500 0.0918 0.0918 0.0918 29.5724 0.0073 0.0343 0.0089 0.0089 0.0089 14.0122 0.0000 0.0028 0.0000 0.0000 0.0000