Gaussian 16 GINC-PRIDE SGERVASONI NEW-compoundopt 6-31G** ES64L-G16RevA.03 4-Mar-2026 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 72 72 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 494.3041999999996 1 1 AuxInfo=1/0/N: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;10;12;13;1;2;3;5;6;7;8;9;4;11;14;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/rA:72nO0O0O0H0O0O0O0O0O0N0H0N0N0H0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.276,.131,2.063;.412,-3.328,-2.372;.424,-.145,2.87;.302,-.957,3.503;1.249,2.185,1.762;-1.289,-2.211,2.65;2.774,2.032,-2.587;-3.721,-1.297,1.642;.729,3.714,-1.912;4.951,.914,-.424;4.743,1.445,.488;-.553,3.084,-.149;-2.932,3.372,.271;-2.697,3.438,1.32;2.793,-.57,-.192;1.012,-2.389,-.177;1.711,-1.3,-1.026;2.204,.075,1.101;3.639,.436,-1.046;.029,-3.328,-.98;.416,-1.74,1.068;.989,-.665,1.677;1.678,1.49,.846;-1.446,-2.947,-.836;2.727,1.593,-1.446;-.949,-2.152,1.472;1.662,2.068,-.518;-1.916,-2.384,.376;.154,-4.787,-.493;-2.345,-3.074,-1.92;5.686,1.877,-1.322;5.884,-.213,-.068;-3.269,-1.999,.503;.58,3.033,-.907;-3.686,-2.691,-1.786;-4.144,-2.15,-.58;-1.745,3.868,-.499;-4.16,4.192,.04;-3.316,1.951,-.038;-5.316,3.228,.247;-4.798,1.957,-.395;3.476,-1.391,.127;1.833,-3.04,.208;.946,-.588,-1.416;2.217,-1.778,-1.898;3.903,-.098,-1.994;-.076,-4.865,.595;-.546,-5.452,-1.049;1.188,-5.166,-.662;2.806,.288,2.977;.016,-4.198,-2.772;-2.019,-3.488,-2.873;6.657,2.196,-.873;5.1,2.811,-1.486;5.899,1.417,-2.317;6.892,.163,.23;6.019,-.913,-.927;5.511,-.791,.808;-4.371,-2.806,-2.625;-5.181,-1.829,-.49;-.586,2.525,.679;-1.937,3.799,-1.599;-1.545,4.939,-.254;-4.206,4.583,-1.007;-4.233,5.057,.742;-3.16,1.304,.86;-2.735,1.505,-.881;-6.26,3.588,-.225;-5.485,3.062,1.338;-5.33,1.05,-.023;-4.922,2.025,-1.503;-3.962,-2.038,2.326; g16 /usr/local/g16/l1.exe "/das/ab-db/new_set/tetracyclines/rolitetracycline_+1/geom/Gau-501025.inp" -scrdir="/das/ab-db/new_set/tetracyclines/rolitetracycline_+1/geom/" NProcShared=48 Mem=54Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 1 1 2 2 3 3 5 6 7 8 8 9 10 10 10 10 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 18 18 19 19 20 20 21 21 23 24 24 25 26 27 28 29 29 29 30 30 31 31 31 32 32 32 33 35 35 36 37 37 38 38 38 39 39 39 40 40 40 41 41 18 50 20 51 4 22 23 26 25 33 72 34 11 19 31 32 34 37 61 14 37 38 39 17 18 19 42 17 20 21 43 44 45 22 23 25 46 24 29 22 26 27 28 30 27 28 34 33 47 48 49 35 52 53 54 55 56 57 58 36 36 59 60 62 63 40 64 65 41 66 67 41 68 69 70 71 1.4414 1.0397 1.4437 1.0362 1.0368 1.4188 1.2272 1.2275 1.2234 1.4122 1.0368 1.2231 1.0756 1.5286 1.508 1.5058 1.3641 1.469 0.9996 1.077 1.4993 1.4946 1.5041 1.5489 1.5604 1.5675 1.1146 1.5477 1.5789 1.5253 1.1163 1.1155 1.1158 1.5348 1.531 1.5266 1.1196 1.5302 1.5432 1.3619 1.482 1.4815 1.4166 1.414 1.4903 1.4799 1.5011 1.4124 1.1148 1.1142 1.1142 1.401 1.089 1.1163 1.1147 1.1167 1.1164 1.1163 1.1138 1.4005 1.3989 1.0892 1.0893 1.1188 1.1167 1.5194 1.1186 1.1164 1.5244 1.1177 1.1167 1.5152 1.1151 1.1164 1.1154 1.117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 18 20 4 33 11 11 11 19 19 31 34 34 37 14 14 14 37 37 38 17 17 17 18 18 19 17 17 17 20 20 21 15 15 15 16 16 44 1 1 1 15 15 22 10 10 10 15 15 25 2 2 2 16 16 24 16 16 22 3 3 18 5 5 18 20 20 28 7 7 19 6 6 21 23 23 25 24 24 26 20 20 20 47 47 48 24 24 35 10 10 10 53 53 54 10 10 10 56 56 57 8 8 28 9 9 12 30 30 36 33 33 35 12 12 12 13 13 62 13 13 13 40 40 64 13 13 13 41 41 66 38 38 38 41 41 68 39 39 39 40 40 70 1 2 3 8 10 10 10 10 10 10 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 50 51 22 72 19 31 32 31 32 32 37 61 61 37 38 39 38 39 39 18 19 42 19 42 42 20 21 43 21 43 43 16 44 45 44 45 45 15 22 23 22 23 23 15 25 46 25 46 46 16 24 29 24 29 29 22 26 26 18 21 21 18 27 27 28 30 30 19 27 27 21 28 28 25 34 34 26 33 33 47 48 49 48 49 49 35 52 52 53 54 55 54 55 55 56 57 58 57 58 58 28 36 36 12 27 27 36 59 59 35 60 60 13 62 63 62 63 63 40 64 65 64 65 65 41 66 67 66 67 67 41 68 69 68 69 69 40 70 71 70 71 71 104.8552 105.7125 105.8547 104.5487 109.4752 106.4935 106.7889 112.0686 113.2016 108.4664 124.1599 117.8266 117.9712 107.8902 107.2291 108.2825 112.9304 114.1529 106.0711 112.1668 112.7142 103.5922 112.948 107.3752 107.3339 114.8768 108.9564 105.508 115.1453 106.6474 104.7152 110.5941 111.4999 107.8135 109.3403 109.3963 108.133 106.7597 110.9163 109.3152 114.2365 111.9448 103.6593 116.246 112.4811 106.9352 107.8627 106.4075 106.2894 108.9779 110.2702 106.4263 113.8408 110.5698 106.486 122.4425 117.6546 119.0167 117.0082 119.8519 123.0806 121.2778 117.5469 121.1746 119.9519 121.2212 118.7276 119.5627 119.5916 120.3533 122.0127 121.4798 116.3301 116.1827 119.8142 123.9613 118.6285 120.2035 121.1046 110.9429 110.8499 110.4206 108.4004 108.4039 107.7187 120.7081 120.978 118.3046 111.5259 111.4968 111.1318 106.0808 108.0702 108.3201 111.7464 111.244 111.521 107.904 105.4989 108.6809 120.971 118.5103 119.9721 122.4757 118.8854 118.6016 120.1025 119.961 119.9341 120.2533 119.9432 119.7946 110.0898 109.9134 108.3152 110.4071 110.2669 107.7942 104.8314 111.7305 112.4352 108.543 110.8656 108.3635 107.0138 110.2546 113.5517 109.033 109.3038 107.6186 102.3791 112.432 110.0385 112.3868 109.9425 109.4805 103.6758 112.4821 109.9055 112.1937 109.346 109.1105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 50 50 50 51 51 51 4 4 72 72 11 11 11 31 31 31 32 32 32 11 11 11 19 19 19 32 32 32 11 11 11 19 19 19 31 31 31 37 37 61 61 34 34 34 61 61 61 14 14 14 38 38 38 39 39 39 14 14 14 37 37 37 39 39 39 14 14 14 37 37 37 38 38 38 18 18 18 19 19 19 42 42 42 17 17 17 19 19 19 42 42 42 17 17 17 18 18 18 42 42 42 20 20 20 21 21 21 43 43 43 17 17 17 21 21 21 43 43 43 17 17 20 20 43 43 1 1 15 15 23 23 1 1 15 15 22 22 10 10 15 15 46 46 2 2 16 16 29 29 2 2 2 16 16 16 24 24 24 16 16 26 26 16 16 22 22 5 5 18 18 20 20 30 30 20 20 28 28 7 7 19 19 6 6 21 21 23 23 25 25 24 24 26 26 24 24 52 52 8 8 28 28 30 30 59 59 13 13 13 64 64 64 65 65 65 13 13 13 66 66 66 67 67 67 38 38 38 68 68 68 69 69 69 1 1 1 2 2 2 3 3 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 33 33 33 33 35 35 35 35 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 18 18 18 20 20 20 22 22 33 33 19 19 19 19 19 19 19 19 19 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 34 34 34 34 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 24 24 24 24 24 24 29 29 29 29 29 29 29 29 29 22 22 22 22 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 27 27 27 27 28 28 28 28 34 34 34 34 33 33 33 33 35 35 35 35 36 36 36 36 36 36 36 36 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 15 22 23 16 24 29 18 21 28 36 15 25 46 15 25 46 15 25 46 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 58 9 27 9 27 13 62 63 13 62 63 12 62 63 12 62 63 12 62 63 40 64 65 40 64 65 40 64 65 41 66 67 41 66 67 41 66 67 16 44 45 16 44 45 16 44 45 1 22 23 1 22 23 1 22 23 10 25 46 10 25 46 10 25 46 15 44 45 15 44 45 15 44 45 2 24 29 2 24 29 2 24 29 22 26 22 26 22 26 3 21 3 21 3 21 5 27 5 27 5 27 7 27 7 27 7 27 28 30 28 30 28 30 47 48 49 47 48 49 47 48 49 3 18 3 18 6 28 6 28 25 34 25 34 26 33 26 33 35 52 35 52 23 34 23 34 24 33 24 33 9 12 9 12 8 36 8 36 36 59 36 59 35 60 35 60 33 60 33 60 41 68 69 41 68 69 41 68 69 40 70 71 40 70 71 40 70 71 39 70 71 39 70 71 39 70 71 -163.5427 -38.5093 75.184 158.2554 -76.107 38.9975 -132.2127 50.5014 -87.0923 101.3898 -62.005 63.0361 179.3524 -179.9298 -54.8887 61.4276 57.0017 -177.9572 -61.6409 62.0503 -56.333 -177.2907 -178.2644 63.3523 -57.6053 -52.5618 -170.9451 68.0972 -68.5618 170.7625 49.2488 170.8938 50.2181 -71.2957 45.8568 -74.819 163.6673 4.8597 -172.8931 -177.5565 4.6908 161.6705 39.8417 -77.6933 -15.9101 -137.739 104.726 57.3701 178.9052 -62.0849 175.6973 -62.7676 56.2423 -63.0291 58.506 177.5158 -89.7752 152.8581 30.7526 151.5126 34.1459 -87.9596 25.7645 -91.6022 146.2923 112.5496 -5.903 -126.7532 -127.2705 114.2768 -6.5733 -2.2726 -120.7253 118.4246 -57.4125 64.4754 -176.9752 173.7617 -64.3504 54.199 58.0714 179.9593 -61.4913 152.7538 29.7665 -87.6584 -78.543 158.4697 41.0448 39.5887 -83.3985 159.1766 -163.9909 68.6489 -45.0607 67.5894 -59.7707 -173.4803 -50.5664 -177.9265 68.3639 -172.0531 64.7977 -53.4484 57.0651 -66.084 175.6699 -54.8996 -178.0487 63.7052 23.704 -99.8353 140.3486 151.5264 27.9871 -91.829 -92.8002 143.6605 23.8444 -32.3364 136.7714 -163.0731 6.0347 80.1522 -110.74 57.9702 -124.8392 178.6737 -4.1357 -59.2418 117.9488 -57.6239 122.6917 -175.6999 4.6158 60.7019 -118.9825 93.256 -94.8259 -137.2349 34.6832 -23.4466 148.4715 -155.5583 20.7716 -32.7236 143.6064 89.3748 -94.2952 177.0956 -62.4116 56.8834 58.8816 179.3744 -61.3306 -65.2637 55.2291 174.5241 -176.9326 5.9534 14.1019 -163.0121 146.3298 -38.4464 -44.1775 131.0463 150.282 -31.9777 -30.0222 147.718 1.2517 178.3904 -175.1694 1.9693 -178.4151 2.7179 -2.0413 179.0918 -179.8314 2.5326 8.2529 -169.3832 -149.2994 33.5887 35.4494 -141.6625 164.5515 -17.6137 -17.8936 159.9412 -172.6149 -1.2199 4.4518 175.8468 1.351 -179.2161 -179.7523 -0.3195 172.1033 -6.8065 0.4982 -178.4117 -0.5603 178.3512 -179.9932 -1.0818 -39.3165 -160.1436 77.5394 80.208 -40.6191 -162.9361 -160.8794 78.2935 -44.0235 -22.0046 -143.4333 94.7847 97.2397 -24.189 -145.971 -145.3673 93.204 -28.5781 37.1994 158.8213 -79.9817 158.0577 -80.3204 40.8766 -79.7254 41.8965 163.0935 estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 72 1.00e+00 60 T Berny optimization. local minimum Step number 78 out of a maximum of 432 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00162 0.00195 0.00287 0.00298 0.00339 0.00404 0.00464 0.00480 0.00518 0.00602 0.00733 0.00741 0.00845 0.01034 0.01067 0.01107 0.01155 0.01204 0.01215 0.01435 0.01463 0.01676 0.01760 0.01966 0.02002 0.02058 0.02086 0.02096 0.02121 0.02167 0.02297 0.02483 0.02906 0.02985 0.03171 0.03385 0.03404 0.03870 0.03926 0.04030 0.04125 0.04324 0.04357 0.04468 0.04577 0.04646 0.04737 0.04823 0.04858 0.04938 0.05004 0.05063 0.05092 0.05202 0.05335 0.05377 0.05428 0.05534 0.05576 0.05603 0.05645 0.05686 0.05829 0.05842 0.05908 0.05921 0.06071 0.06193 0.06272 0.06428 0.06585 0.06860 0.07004 0.07143 0.07249 0.07301 0.07449 0.07765 0.08187 0.08705 0.08824 0.09244 0.09469 0.09525 0.10206 0.11045 0.11493 0.12514 0.13871 0.14435 0.14586 0.15372 0.15689 0.15787 0.15916 0.15928 0.15992 0.16004 0.16028 0.16077 0.16160 0.16193 0.16402 0.16526 0.16704 0.17015 0.17184 0.17438 0.18433 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R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 2.72485 1.83401 2.72517 1.82890 1.90815 2.50529 2.36483 2.41695 2.33420 2.54065 1.87424 2.33729 1.95885 2.91199 2.83912 2.83726 2.62655 2.67260 1.93512 1.93139 2.90279 2.88147 2.90752 2.91237 2.88846 2.89175 2.07059 2.90339 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-3.11546 2.99798 -0.12354 -0.06192 3.09974 3.13748 -0.01294 0.05945 -3.09096 -0.11693 3.03786 3.09642 -0.03197 -3.06996 0.07159 -0.00252 3.13903 2.96152 -0.17153 -0.19573 2.95440 2.95857 -0.19619 -0.20291 2.92551 3.00035 -0.13362 -0.14976 2.99946 -3.10350 0.04675 0.05112 -3.08181 0.02318 -3.13097 -3.11837 0.01067 3.12332 -0.00841 -0.02655 3.12490 -0.00830 3.12312 -3.13731 -0.00590 -0.63785 -2.75704 1.42841 1.36866 -0.75053 -2.84826 -2.72441 1.43959 -0.65815 -0.50236 -2.62972 1.56307 1.51382 -0.61354 -2.70393 -2.56803 1.58780 -0.50259 0.70920 2.81237 -1.35741 2.80419 -1.37583 0.73758 -1.35268 0.75049 2.86390 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000040 0.000009 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.095428e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 1 1 2 2 3 3 5 6 7 8 8 9 10 10 10 10 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 18 18 19 19 20 20 21 21 23 24 24 25 26 27 28 29 29 29 30 30 31 31 31 32 32 32 33 35 35 36 37 37 38 38 38 39 39 39 40 40 40 41 41 18 50 20 51 4 22 23 26 25 33 72 34 11 19 31 32 34 37 61 14 37 38 39 17 18 19 42 17 20 21 43 44 45 22 23 25 46 24 29 22 26 27 28 30 27 28 34 33 47 48 49 35 52 53 54 55 56 57 58 36 36 59 60 62 63 40 64 65 41 66 67 41 68 69 70 71 1.4419 0.9705 1.4421 0.9678 1.0097 1.3257 1.2514 1.279 1.2352 1.3445 0.9918 1.2368 1.0366 1.541 1.5024 1.5014 1.3899 1.4143 1.024 1.022 1.5361 1.5248 1.5386 1.5412 1.5285 1.5302 1.0957 1.5364 1.5579 1.5171 1.1012 1.0957 1.0927 1.5201 1.5669 1.5505 1.0913 1.5379 1.5328 1.3737 1.4429 1.4359 1.4216 1.3892 1.446 1.4616 1.4854 1.4231 1.0935 1.0915 1.0932 1.4035 1.0819 1.089 1.0875 1.0884 1.0892 1.0899 1.0875 1.4022 1.385 1.0859 1.0846 1.0906 1.0909 1.5255 1.0922 1.0896 1.5313 1.09 1.0892 1.5357 1.0918 1.0946 1.0917 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 18 20 4 33 11 11 11 19 19 31 34 34 37 14 14 14 37 37 38 17 17 17 18 18 19 17 17 17 20 20 21 15 15 15 16 16 44 1 1 1 15 15 22 10 10 10 15 15 25 2 2 2 16 16 24 16 16 22 3 3 18 5 5 18 20 20 28 7 7 19 6 6 21 23 23 25 24 24 26 20 20 20 47 47 48 24 24 35 10 10 10 53 53 54 10 10 10 56 56 57 8 8 28 9 9 12 30 30 36 33 33 35 12 12 12 13 13 62 13 13 13 40 40 64 13 13 13 41 41 66 38 38 38 41 41 68 39 39 39 40 40 70 1 2 3 8 10 10 10 10 10 10 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 50 51 22 72 19 31 32 31 32 32 37 61 61 37 38 39 38 39 39 18 19 42 19 42 42 20 21 43 21 43 43 16 44 45 44 45 45 15 22 23 22 23 23 15 25 46 25 46 46 16 24 29 24 29 29 22 26 26 18 21 21 18 27 27 28 30 30 19 27 27 21 28 28 25 34 34 26 33 33 47 48 49 48 49 49 35 52 52 53 54 55 54 55 55 56 57 58 57 58 58 28 36 36 12 27 27 36 59 59 35 60 60 13 62 63 62 63 63 40 64 65 64 65 65 41 66 67 66 67 67 41 68 69 68 69 69 40 70 71 70 71 71 107.7464 107.9349 105.5968 106.4141 104.9535 108.2712 107.5792 114.1726 111.3902 110.1007 121.254 115.1723 120.8283 106.0985 108.527 107.7995 112.401 114.4684 107.3292 110.4197 110.6656 107.8375 110.0805 107.4679 110.2927 113.7549 111.5176 107.4253 110.4226 105.7248 107.5979 111.4657 109.3255 108.5302 109.9357 110.0889 107.3943 106.9523 108.642 106.847 109.9434 113.564 110.6708 110.906 110.7169 105.2885 112.3916 111.2124 105.9907 110.2891 104.2844 109.5887 108.5439 111.1574 112.7618 122.8375 118.4073 118.5795 113.1854 123.4247 123.3771 114.4309 125.473 120.0064 118.8002 121.9851 119.0814 115.1333 127.0294 117.8319 120.8706 119.9704 119.149 121.2201 121.0367 117.7414 120.7684 119.7343 119.4931 111.7982 110.5959 110.411 108.8588 107.9746 107.0459 120.5339 120.7718 118.6943 107.7387 109.1338 109.0929 109.9327 110.7656 110.1241 108.3843 108.5985 109.8001 110.3017 109.563 110.1627 122.3002 117.8175 119.8806 119.6324 124.3649 116.0013 121.2222 119.3099 119.4641 119.495 118.6822 121.8203 112.1427 111.1815 111.1561 105.8289 105.2846 110.9849 104.5483 106.7948 108.7672 111.3648 115.6336 109.2555 104.9043 106.8257 107.9556 112.0273 114.8597 109.7694 102.7791 111.1891 110.5352 113.2087 110.8921 108.1983 103.915 111.0288 110.447 113.099 110.3494 107.9932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 50 50 50 51 51 51 4 4 72 72 11 11 11 31 31 31 32 32 32 11 11 11 19 19 19 32 32 32 11 11 11 19 19 19 31 31 31 37 37 61 61 34 34 34 61 61 61 14 14 14 38 38 38 39 39 39 14 14 14 37 37 37 39 39 39 14 14 14 37 37 37 38 38 38 18 18 18 19 19 19 42 42 42 17 17 17 19 19 19 42 42 42 17 17 17 18 18 18 42 42 42 20 20 20 21 21 21 43 43 43 17 17 17 21 21 21 43 43 43 17 17 20 20 43 43 1 1 15 15 23 23 1 1 15 15 22 22 10 10 15 15 46 46 2 2 16 16 29 29 2 2 2 16 16 16 24 24 24 16 16 26 26 16 16 22 22 5 5 18 18 20 20 30 30 20 20 28 28 7 7 19 19 6 6 21 21 23 23 25 25 24 24 26 26 24 24 52 52 8 8 28 28 30 30 59 59 13 13 13 64 64 64 65 65 65 13 13 13 66 66 66 67 67 67 38 38 38 68 68 68 69 69 1 1 1 2 2 2 3 3 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 33 33 33 33 35 35 35 35 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 18 18 18 20 20 20 22 22 33 33 19 19 19 19 19 19 19 19 19 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 34 34 34 34 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 24 24 24 24 24 24 29 29 29 29 29 29 29 29 29 22 22 22 22 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 27 27 27 27 28 28 28 28 34 34 34 34 33 33 33 33 35 35 35 35 36 36 36 36 36 36 36 36 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 15 22 23 16 24 29 18 21 28 36 15 25 46 15 25 46 15 25 46 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 58 9 27 9 27 13 62 63 13 62 63 12 62 63 12 62 63 12 62 63 40 64 65 40 64 65 40 64 65 41 66 67 41 66 67 41 66 67 16 44 45 16 44 45 16 44 45 1 22 23 1 22 23 1 22 23 10 25 46 10 25 46 10 25 46 15 44 45 15 44 45 15 44 45 2 24 29 2 24 29 2 24 29 22 26 22 26 22 26 3 21 3 21 3 21 5 27 5 27 5 27 7 27 7 27 7 27 28 30 28 30 28 30 47 48 49 47 48 49 47 48 49 3 18 3 18 6 28 6 28 25 34 25 34 26 33 26 33 35 52 35 52 23 34 23 34 24 33 24 33 9 12 9 12 8 36 8 36 36 59 36 59 35 60 35 60 33 60 33 60 41 68 69 41 68 69 41 68 69 40 70 71 40 70 71 40 70 71 39 70 71 39 70 71 39 70 -177.329 -58.6983 60.7346 79.9353 -163.7045 -42.7488 -178.9767 -0.2447 3.6715 -176.815 -40.2169 85.2645 -160.6114 -158.6133 -33.132 80.9922 75.9094 -158.6092 -44.4851 67.2121 -52.1183 -172.4805 -176.2978 64.3718 -55.9904 -50.1437 -169.4741 70.1637 -59.2932 -179.1351 60.3553 -173.7998 66.3583 -54.1512 58.4913 -61.3506 178.1398 -9.9626 169.6225 -171.3325 8.2526 101.4306 -16.8316 -141.0112 -98.2449 143.493 19.3134 49.8305 171.219 -71.1764 168.2988 -70.3126 47.292 -68.913 52.4755 170.0801 -97.3154 144.5549 26.7559 145.6553 27.5256 -90.2735 18.9347 -99.195 143.006 122.923 3.8482 -114.1507 -119.2978 121.6273 3.6285 6.194 -112.8808 129.1203 -63.4384 58.3077 175.1583 174.4225 -63.8314 53.0192 53.7083 175.4544 -67.695 168.4099 50.6286 -73.9776 -69.1075 173.1112 48.505 51.0349 -66.7463 168.6475 -169.4769 65.9863 -52.6669 68.1856 -56.3512 -175.0044 -50.2337 -174.7706 66.5762 169.4638 48.0719 -70.0437 43.7792 -77.6127 164.2717 -73.8898 164.7183 46.6027 -67.9194 178.4101 53.8403 58.3434 -55.327 -179.8968 174.4468 60.7764 -63.7934 -16.1941 168.698 -143.7004 41.1917 101.3707 -73.7371 38.3586 -140.3741 155.0869 -23.6458 -78.6541 102.6132 -81.8874 94.8553 160.439 -22.8183 36.2258 -147.0315 92.8446 -86.3644 -142.5143 38.2767 -20.836 159.955 -77.5414 98.2221 40.028 -144.2085 163.642 -20.5945 -176.9499 -55.4705 62.8218 60.8832 -177.6374 -59.3452 -61.2713 60.2081 178.5003 -172.2068 6.3974 2.8931 -178.5028 171.7718 -7.0782 -3.5479 177.6021 179.7642 -0.7412 3.4063 -177.0991 -6.6995 174.0568 177.412 -1.8318 -175.896 4.1016 -0.144 179.8536 169.6827 -9.8281 -11.2144 169.2748 169.5135 -11.241 -11.6259 167.6196 171.9071 -7.6561 -8.5812 171.8556 -177.8176 2.6787 2.929 -176.5747 1.3283 -179.3913 -178.6693 0.611 178.9532 -0.4821 -1.5212 179.0436 -0.4755 178.9414 -179.7547 -0.3378 -36.546 -157.9666 81.842 78.419 -43.0016 -163.193 -156.0966 82.4828 -37.7087 -28.7835 -150.6719 89.5574 86.7354 -35.153 -154.9237 -147.1371 90.9745 -28.7962 40.634 161.1365 -77.7742 160.668 -78.8294 42.2598 -77.5029 42.9997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 494.3041999999996 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4.08296 4.09448 4.11351 4.14010 4.16288 4.17682 4.18773 4.24203 4.25171 4.27901 4.31953 4.34438 4.35228 4.38588 4.39310 4.44471 4.46749 4.47809 4.50114 4.50740 4.53122 4.55204 4.56164 4.61885 4.65822 4.66685 4.67136 4.71066 4.74794 4.76934 4.79766 4.83800 4.90409 4.94166 5.04900 Mulliken charges: 1 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 O O O H O O O O O N H N N H C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.573553 -0.572411 -0.562505 0.378185 -0.598489 -0.678284 -0.550905 -0.586046 -0.579368 -0.459020 0.367565 -0.572546 -0.451478 0.356407 -0.149864 -0.121448 -0.205662 0.155338 -0.012606 0.180654 0.050310 0.326108 0.403253 0.105424 0.347764 0.399140 -0.097715 0.005964 -0.348924 -0.161593 -0.191048 -0.203207 0.302932 0.581337 -0.093545 -0.112981 0.071898 -0.064664 -0.071726 -0.217058 -0.216340 0.140914 0.127224 0.114461 0.136343 0.159435 0.126735 0.127976 0.119298 0.352236 0.327707 0.106183 0.169306 0.174457 0.180254 0.177862 0.181873 0.174211 0.118009 0.111762 0.309485 0.178773 0.174808 0.173770 0.175644 0.167324 0.180333 0.145920 0.141767 0.143745 0.140683 0.362209 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9145 13.6293 -3.4108 14.1795 -107.5338 -128.4202 -225.0232 -63.6071 17.8690 28.0540 46.1253 25.2388 -71.3641 -63.6071 17.8690 28.0540 243.4427 582.8934 -59.6906 -327.5096 337.8661 -55.2388 -12.6026 85.5797 -103.7595 35.0419 -4923.6155 -14801.9960 -3453.1697 -402.1408 -21.4466 -1289.1792 1881.1517 128.9114 1640.3021 -2936.1885 -1701.9268 -3708.0113 425.0011 379.3636 -157.0543 0 -1815.335095 3.123E-9 2.26E-6 34.293002,18.7644641,-53.0574661,-47.2903419,13.2851877,20.8574678 C01 [X(C27H34N3O8)] 0.8213657 5.7632576 -1.509338 0.000000149 -0.000000779 -0.000000637 0.000000978 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-0.000003306 0.000001030 0.000001856 -0.000003123 0.000002002 0.000000097 -0.000004704 -0.000000614 0.000002146 0.000001150 0.000000382 0.000001771 -0.000001079 0.000002185 -0.000002131 -0.000004299 -0.000001169 0.000000478 0.000002390 0.000002278 -0.000000945 -0.000005198 0.000002563 -0.000002034 -0.000005416 -0.000002100 -0.000001221 0.000003355 -0.000002135 -0.000001606 0.000005092 -0.000001418 0.000000684 0.000003219 -0.000001987 -0.000000244 0.000005494 -0.000002255 0.000000229 0.000004916 0.000000751 0.000000725 -0.000001754 0.000001206 0.000000672 -0.000003100 0.000000169 0.000001062 -0.000000871 0.000000517 0.000001971 -0.000001777 -0.000000251 0.000002647 -0.000000476 0.000001352 0.000002151 -0.000003753 0.000001098 0.000001795 -0.000003063 0.000000732 0.000002313 -0.000002293 0.000000150 -0.000001816 0.000000001 0.000000595 0.000000621 -0.000001439 0.000001738 0.000000836 -0.000004650 -0.000000834 0.000001773 0.000001455 -0.000001062 0.000001354 0.000001960 -0.000000941 0.000002712 0.000001173 -0.000000018 0.000001567 -0.000000564 -0.000000023 0.000002957 -0.000000627 0.000000282 0.000001530 -0.000001404 0.000002620 -0.000000525 -0.000006077 0.000002807 -0.000002558 -0.000005949 -0.000000906 -0.000001432 0.000002011 -0.000001528 -0.000000380 0.000004452 -0.000001386 -0.000001985 0.000004134 -0.000002119 -0.000001257 0.000005509 -0.000001739 -0.000002223 0.000004979 -0.000001511 0.000000523 0.000003136 -0.000001642 0.000000954 0.000003534 -0.000002641 -0.000000646 0.000006181 -0.000001902 -0.000000818 0.000004860 -0.000002032 0.000001394 0.000004698 -0.000002429 0.000001157 0.000005486 0.000002179 -0.000003696 -0.000003998 494.3041999999996 AuxInfo=1/0/N: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;10;12;13;1;2;3;5;6;7;8;9;4;11;14;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/rA:72nO0O0O0H0O0O0O0O0O0N0H0N0N0H0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6706,.1289,1.9976;-1.7865,-2.3999,-.9439;.6264,-1.1343,3.1069;.0842,-1.9166,3.444;-.0965,1.2764,1.7813;-.7042,-3.2382,3.153;2.1177,1.9805,-2.3867;-1.7436,-5.5636,3.2871;.4516,3.9164,-1.3987;4.1487,.8361,-.1689;3.8556,.863,.825;-.849,3.3341,.3707;-2.854,4.5475,-.3401;-3.3537,3.7312,.0183;2.2327,-.8155,-.1511;.5688,-2.7328,-.3064;1.1721,-1.5152,-1.0233;1.5936,-.2563,1.1198;2.9188,.3075,-.9321;-.6828,-3.3249,-1.0204;.2535,-2.424,1.1451;.771,-1.3357,1.8046;.7277,1.0262,.8735;-1.1618,-4.5535,-.229;1.9476,1.466,-1.2768;-.5406,-3.3698,1.8913;.9658,1.8419,-.2839;-1.1412,-4.5037,1.1915;-.3819,-3.6457,-2.4887;-1.6928,-5.6727,-.8579;4.575,2.2193,-.5717;5.3078,-.1123,-.2743;-1.6968,-5.5766,1.9435;.2023,3.0965,-.5068;-2.1995,-6.7417,-.1027;-2.2102,-6.7012,1.2817;-1.5099,4.5841,.4027;-3.6991,5.7884,-.0736;-2.7347,4.3934,-1.8663;-4.436,6.0392,-1.3855;-3.3906,5.6517,-2.4417;2.9668,-1.5694,.1542;1.3261,-3.5321,-.3198;.381,-.8003,-1.2756;1.6424,-1.8259,-1.9595;3.3057,-.0543,-1.8861;.416,-4.3869,-2.5872;-1.2756,-4.0206,-2.9907;-.0709,-2.7425,-3.0203;2.2777,.4464,2.8263;-1.6576,-1.7251,-1.6256;-1.7243,-5.7383,-1.9374;5.4831,2.4602,-.0211;3.7876,2.924,-.3148;4.7581,2.2371,-1.6445;6.1085,.2509,.3685;5.6398,-.1415,-1.3121;5.0025,-1.1046,.0496;-2.6008,-7.6111,-.6147;-2.6148,-7.5144,1.8745;-.9097,2.688,1.1629;-.918,5.3555,-.0911;-1.7544,4.8741,1.4256;-3.0048,6.6001,.1543;-4.3314,5.6022,.794;-3.2797,3.4887,-2.1356;-1.6799,4.2744,-2.1103;-4.7611,7.0786,-1.4631;-5.3201,5.3981,-1.4579;-3.8263,5.4527,-3.4227;-2.651,6.4503,-2.5559;-1.3903,-4.6815,3.5713; Gaussian 16 GINC-PRIDE SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 494.3041999999996 AuxInfo=1/0/N: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;10;12;13;1;2;3;5;6;7;8;9;4;11;14;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/rA:72nO0O0O0H0O0O0O0O0O0N0H0N0N0H0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6706,.1289,1.9976;-1.7865,-2.3999,-.9439;.6264,-1.1343,3.1069;.0842,-1.9166,3.444;-.0965,1.2764,1.7813;-.7042,-3.2382,3.153;2.1177,1.9805,-2.3867;-1.7436,-5.5636,3.2871;.4516,3.9164,-1.3987;4.1487,.8361,-.1689;3.8556,.863,.825;-.849,3.3341,.3707;-2.854,4.5475,-.3401;-3.3537,3.7312,.0183;2.2327,-.8155,-.1511;.5688,-2.7328,-.3064;1.1721,-1.5152,-1.0233;1.5936,-.2563,1.1198;2.9188,.3075,-.9321;-.6828,-3.3249,-1.0204;.2535,-2.424,1.1451;.771,-1.3357,1.8046;.7277,1.0262,.8735;-1.1618,-4.5535,-.229;1.9476,1.466,-1.2768;-.5406,-3.3698,1.8913;.9658,1.8419,-.2839;-1.1412,-4.5037,1.1915;-.3819,-3.6457,-2.4887;-1.6928,-5.6727,-.8579;4.575,2.2193,-.5717;5.3078,-.1123,-.2743;-1.6968,-5.5766,1.9435;.2023,3.0965,-.5068;-2.1995,-6.7417,-.1027;-2.2102,-6.7012,1.2817;-1.5099,4.5841,.4027;-3.6991,5.7884,-.0736;-2.7347,4.3934,-1.8663;-4.436,6.0392,-1.3855;-3.3906,5.6517,-2.4417;2.9668,-1.5694,.1542;1.3261,-3.5321,-.3198;.381,-.8003,-1.2756;1.6424,-1.8259,-1.9595;3.3057,-.0543,-1.8861;.416,-4.3869,-2.5872;-1.2756,-4.0206,-2.9907;-.0709,-2.7425,-3.0203;2.2777,.4464,2.8263;-1.6576,-1.7251,-1.6256;-1.7243,-5.7383,-1.9374;5.4831,2.4602,-.0211;3.7876,2.924,-.3148;4.7581,2.2371,-1.6445;6.1085,.2509,.3685;5.6398,-.1415,-1.3121;5.0025,-1.1046,.0496;-2.6008,-7.6111,-.6147;-2.6148,-7.5144,1.8745;-.9097,2.688,1.1629;-.918,5.3555,-.0911;-1.7544,4.8741,1.4256;-3.0048,6.6001,.1543;-4.3314,5.6022,.794;-3.2797,3.4887,-2.1356;-1.6799,4.2744,-2.1103;-4.7611,7.0786,-1.4631;-5.3201,5.3981,-1.4579;-3.8263,5.4527,-3.4227;-2.651,6.4503,-2.5559;-1.3903,-4.6815,3.5713; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 1 1 2 2 3 3 5 6 7 8 8 9 10 10 10 10 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 18 18 19 19 20 20 21 21 23 24 24 25 26 27 28 29 29 29 30 30 31 31 31 32 32 32 33 35 35 36 37 37 38 38 38 39 39 39 40 40 40 41 41 18 50 20 51 4 22 23 26 25 33 72 34 11 19 31 32 34 37 61 14 37 38 39 17 18 19 42 17 20 21 43 44 45 22 23 25 46 24 29 22 26 27 28 30 27 28 34 33 47 48 49 35 52 53 54 55 56 57 58 36 36 59 60 62 63 40 64 65 41 66 67 41 68 69 70 71 1.4419 0.9705 1.4421 0.9678 1.0097 1.3257 1.2514 1.279 1.2352 1.3445 0.9918 1.2368 1.0366 1.541 1.5024 1.5014 1.3899 1.4143 1.024 1.022 1.5361 1.5248 1.5386 1.5412 1.5285 1.5302 1.0957 1.5364 1.5579 1.5171 1.1012 1.0957 1.0927 1.5201 1.5669 1.5505 1.0913 1.5379 1.5328 1.3737 1.4429 1.4359 1.4216 1.3892 1.446 1.4616 1.4854 1.4231 1.0935 1.0915 1.0932 1.4035 1.0819 1.089 1.0875 1.0884 1.0892 1.0899 1.0875 1.4022 1.385 1.0859 1.0846 1.0906 1.0909 1.5255 1.0922 1.0896 1.5313 1.09 1.0892 1.5357 1.0918 1.0946 1.0917 1.0944 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 18 20 4 33 11 11 11 19 19 31 34 34 37 14 14 14 37 37 38 17 17 17 18 18 19 17 17 17 20 20 21 15 15 15 16 16 44 1 1 1 15 15 22 10 10 10 15 15 25 2 2 2 16 16 24 16 16 22 3 3 18 5 5 18 20 20 28 7 7 19 6 6 21 23 23 25 24 24 26 20 20 20 47 47 48 24 24 35 10 10 10 53 53 54 10 10 10 56 56 57 8 8 28 9 9 12 30 30 36 33 33 35 12 12 12 13 13 62 13 13 13 40 40 64 13 13 13 41 41 66 38 38 38 41 41 68 39 39 39 40 40 70 1 2 3 8 10 10 10 10 10 10 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 37 37 37 38 38 38 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118.5795 113.1854 123.4247 123.3771 114.4309 125.473 120.0064 118.8002 121.9851 119.0814 115.1333 127.0294 117.8319 120.8706 119.9704 119.149 121.2201 121.0367 117.7414 120.7684 119.7343 119.4931 111.7982 110.5959 110.411 108.8588 107.9746 107.0459 120.5339 120.7718 118.6943 107.7387 109.1338 109.0929 109.9327 110.7656 110.1241 108.3843 108.5985 109.8001 110.3017 109.563 110.1627 122.3002 117.8175 119.8806 119.6324 124.3649 116.0013 121.2222 119.3099 119.4641 119.495 118.6822 121.8203 112.1427 111.1815 111.1561 105.8289 105.2846 110.9849 104.5483 106.7948 108.7672 111.3648 115.6336 109.2555 104.9043 106.8257 107.9556 112.0273 114.8597 109.7694 102.7791 111.1891 110.5352 113.2087 110.8921 108.1983 103.915 111.0288 110.447 113.099 110.3494 107.9932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 50 50 50 51 51 51 4 4 72 72 11 11 11 31 31 31 32 32 32 11 11 11 19 19 19 32 32 32 11 11 11 19 19 19 31 31 31 37 37 61 61 34 34 34 61 61 61 14 14 14 38 38 38 39 39 39 14 14 14 37 37 37 39 39 39 14 14 14 37 37 37 38 38 38 18 18 18 19 19 19 42 42 42 17 17 17 19 19 19 42 42 42 17 17 17 18 18 18 42 42 42 20 20 20 21 21 21 43 43 43 17 17 17 21 21 21 43 43 43 17 17 20 20 43 43 1 1 15 15 23 23 1 1 15 15 22 22 10 10 15 15 46 46 2 2 16 16 29 29 2 2 2 16 16 16 24 24 24 16 16 26 26 16 16 22 22 5 5 18 18 20 20 30 30 20 20 28 28 7 7 19 19 6 6 21 21 23 23 25 25 24 24 26 26 24 24 52 52 8 8 28 28 30 30 59 59 13 13 13 64 64 64 65 65 65 13 13 13 66 66 66 67 67 67 38 38 38 68 68 68 69 69 69 1 1 1 2 2 2 3 3 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 33 33 33 33 35 35 35 35 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 18 18 18 20 20 20 22 22 33 33 19 19 19 19 19 19 19 19 19 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 34 34 34 34 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 24 24 24 24 24 24 29 29 29 29 29 29 29 29 29 22 22 22 22 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 27 27 27 27 28 28 28 28 34 34 34 34 33 33 33 33 35 35 35 35 36 36 36 36 36 36 36 36 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 15 22 23 16 24 29 18 21 28 36 15 25 46 15 25 46 15 25 46 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 58 9 27 9 27 13 62 63 13 62 63 12 62 63 12 62 63 12 62 63 40 64 65 40 64 65 40 64 65 41 66 67 41 66 67 41 66 67 16 44 45 16 44 45 16 44 45 1 22 23 1 22 23 1 22 23 10 25 46 10 25 46 10 25 46 15 44 45 15 44 45 15 44 45 2 24 29 2 24 29 2 24 29 22 26 22 26 22 26 3 21 3 21 3 21 5 27 5 27 5 27 7 27 7 27 7 27 28 30 28 30 28 30 47 48 49 47 48 49 47 48 49 3 18 3 18 6 28 6 28 25 34 25 34 26 33 26 33 35 52 35 52 23 34 23 34 24 33 24 33 9 12 9 12 8 36 8 36 36 59 36 59 35 60 35 60 33 60 33 60 41 68 69 41 68 69 41 68 69 40 70 71 40 70 71 40 70 71 39 70 71 39 70 71 39 70 71 -177.329 -58.6983 60.7346 79.9353 -163.7045 -42.7488 -178.9767 -0.2447 3.6715 -176.815 -40.2169 85.2645 -160.6114 -158.6133 -33.132 80.9922 75.9094 -158.6092 -44.4851 67.2121 -52.1183 -172.4805 -176.2978 64.3718 -55.9904 -50.1437 -169.4741 70.1637 -59.2932 -179.1351 60.3553 -173.7998 66.3583 -54.1512 58.4913 -61.3506 178.1398 -9.9626 169.6225 -171.3325 8.2526 101.4306 -16.8316 -141.0112 -98.2449 143.493 19.3134 49.8305 171.219 -71.1764 168.2988 -70.3126 47.292 -68.913 52.4755 170.0801 -97.3154 144.5549 26.7559 145.6553 27.5256 -90.2735 18.9347 -99.195 143.006 122.923 3.8482 -114.1507 -119.2978 121.6273 3.6285 6.194 -112.8808 129.1203 -63.4384 58.3077 175.1583 174.4225 -63.8314 53.0192 53.7083 175.4544 -67.695 168.4099 50.6286 -73.9776 -69.1075 173.1112 48.505 51.0349 -66.7463 168.6475 -169.4769 65.9863 -52.6669 68.1856 -56.3512 -175.0044 -50.2337 -174.7706 66.5762 169.4638 48.0719 -70.0437 43.7792 -77.6127 164.2717 -73.8898 164.7183 46.6027 -67.9194 178.4101 53.8403 58.3434 -55.327 -179.8968 174.4468 60.7764 -63.7934 -16.1941 168.698 -143.7004 41.1917 101.3707 -73.7371 38.3586 -140.3741 155.0869 -23.6458 -78.6541 102.6132 -81.8874 94.8553 160.439 -22.8183 36.2258 -147.0315 92.8446 -86.3644 -142.5143 38.2767 -20.836 159.955 -77.5414 98.2221 40.028 -144.2085 163.642 -20.5945 -176.9499 -55.4705 62.8218 60.8832 -177.6374 -59.3452 -61.2713 60.2081 178.5003 -172.2068 6.3974 2.8931 -178.5028 171.7718 -7.0782 -3.5479 177.6021 179.7642 -0.7412 3.4063 -177.0991 -6.6995 174.0568 177.412 -1.8318 -175.896 4.1016 -0.144 179.8536 169.6827 -9.8281 -11.2144 169.2748 169.5135 -11.241 -11.6259 167.6196 171.9071 -7.6561 -8.5812 171.8556 -177.8176 2.6787 2.929 -176.5747 1.3283 -179.3913 -178.6693 0.611 178.9532 -0.4821 -1.5212 179.0436 -0.4755 178.9414 -179.7547 -0.3378 -36.546 -157.9666 81.842 78.419 -43.0016 -163.193 -156.0966 82.4828 -37.7087 -28.7835 -150.6719 89.5574 86.7354 -35.153 -154.9237 -147.1371 90.9745 -28.7962 40.634 161.1365 -77.7742 160.668 -78.8294 42.2598 -77.5029 42.9997 164.0889 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00096 0.00148 0.00176 0.00222 0.00290 0.00316 0.00363 0.00378 0.00388 0.00417 0.00490 0.00508 0.00558 0.00633 0.00835 0.01034 0.01050 0.01193 0.01223 0.01263 0.01424 0.01462 0.01636 0.01738 0.01744 0.01811 0.01981 0.02030 0.02080 0.02343 0.02487 0.02744 0.02944 0.03022 0.03077 0.03386 0.03529 0.03621 0.03633 0.03801 0.03818 0.04016 0.04067 0.04143 0.04156 0.04213 0.04223 0.04261 0.04273 0.04339 0.04471 0.04508 0.04534 0.04581 0.04641 0.04683 0.04746 0.04767 0.04815 0.04844 0.04869 0.04912 0.04945 0.05067 0.05233 0.05430 0.05620 0.05741 0.05987 0.06029 0.06095 0.06348 0.06466 0.06492 0.06638 0.06650 0.06779 0.07029 0.07422 0.07799 0.08151 0.08760 0.08947 0.09065 0.09660 0.09842 0.10100 0.10844 0.11540 0.11737 0.12112 0.12283 0.12479 0.12488 0.12678 0.13260 0.13461 0.13554 0.14186 0.14255 0.14372 0.14530 0.15696 0.16053 0.16184 0.16510 0.16890 0.17333 0.17481 0.17799 0.17915 0.17975 0.18408 0.18682 0.18835 0.18897 0.19024 0.19446 0.19511 0.19813 0.20240 0.20391 0.20628 0.20809 0.21078 0.21295 0.21525 0.21871 0.22395 0.22768 0.23210 0.23239 0.23713 0.24315 0.24803 0.24960 0.24985 0.25786 0.26458 0.26571 0.26787 0.27150 0.27375 0.27472 0.28263 0.28628 0.28951 0.29538 0.29736 0.30135 0.30209 0.30559 0.31259 0.31957 0.32131 0.32392 0.33437 0.33518 0.33731 0.33841 0.33861 0.34122 0.34288 0.34466 0.34540 0.34587 0.34678 0.34739 0.34796 0.34861 0.34970 0.35005 0.35190 0.35266 0.35292 0.35365 0.35377 0.35493 0.35636 0.35676 0.35960 0.36083 0.36142 0.36402 0.36714 0.37298 0.37945 0.38163 0.38444 0.39155 0.40950 0.41625 0.43049 0.43147 0.44348 0.46017 0.47797 0.48680 0.49469 0.51375 0.51812 0.55242 0.58368 0.62700 0.68978 0.73074 0.76049 0.78177 0.90795 0.96020 Angle between quadratic step and forces= 75.47 degrees. 1 2 0.00001023 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 2.72485 1.83401 2.72517 1.82890 1.90815 2.50529 2.36483 2.41695 2.33420 2.54065 1.87424 2.33729 1.95885 2.91199 2.83912 2.83726 2.62655 2.67260 1.93512 1.93139 2.90279 2.88147 2.90752 2.91237 2.88846 2.89175 2.07059 2.90339 2.94396 2.86686 2.08096 2.07060 2.06496 2.87248 2.96100 2.93006 2.06220 2.90616 2.89648 2.59589 2.72678 2.71336 2.68636 2.62529 2.73257 2.76195 2.80709 2.68930 2.06647 2.06256 2.06582 2.65228 2.04458 2.05789 2.05507 2.05687 2.05824 2.05965 2.05511 2.64985 2.61724 2.05201 2.04960 2.06089 2.06159 2.88270 2.06396 2.05904 2.89366 2.05974 2.05826 2.90203 2.06324 2.06842 2.06307 2.06818 1.88053 1.88382 1.84301 1.85728 1.83178 1.88969 1.87761 1.99269 1.94413 1.92162 2.11628 2.01014 2.10885 1.85177 1.89415 1.88146 1.96177 1.99785 1.87325 1.92719 1.93148 1.88212 1.92127 1.87567 1.92497 1.98540 1.94635 1.87492 1.92724 1.84525 1.87794 1.94544 1.90809 1.89421 1.91874 1.92141 1.87438 1.86667 1.89616 1.86483 1.91887 1.98207 1.93157 1.93567 1.93237 1.83763 1.96160 1.94102 1.84989 1.92491 1.82011 1.91268 1.89445 1.94006 1.96806 2.14392 2.06660 2.06960 1.97546 2.15417 2.15334 1.99720 2.18992 2.09451 2.07345 2.12904 2.07836 2.00945 2.21708 2.05655 2.10959 2.09388 2.07954 2.11569 2.11249 2.05498 2.10781 2.08976 2.08555 1.95125 1.93026 1.92704 1.89994 1.88451 1.86830 2.10371 2.10787 2.07161 1.88039 1.90474 1.90403 1.91869 1.93322 1.92203 1.89166 1.89540 1.91637 1.92513 1.91224 1.92270 2.13454 2.05630 2.09231 2.08798 2.17058 2.02460 2.11573 2.08235 2.08504 2.08558 2.07140 2.12617 1.95726 1.94048 1.94004 1.84706 1.83756 1.93705 1.82471 1.86392 1.89835 1.94368 2.01819 1.90687 1.83093 1.86446 1.88418 1.95524 2.00468 1.91584 1.79383 1.94062 1.92920 1.97586 1.93543 1.88842 1.81366 1.93782 1.92766 1.97395 1.92596 1.88484 -3.09498 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1.87438 1.86667 1.89616 1.86483 1.91887 1.98206 1.93157 1.93567 1.93237 1.83763 1.96161 1.94102 1.84988 1.92491 1.82011 1.91268 1.89445 1.94006 1.96806 2.14392 2.06660 2.06960 1.97546 2.15417 2.15334 1.99720 2.18992 2.09451 2.07345 2.12904 2.07836 2.00945 2.21708 2.05656 2.10959 2.09388 2.07954 2.11569 2.11249 2.05498 2.10780 2.08976 2.08555 1.95125 1.93026 1.92704 1.89994 1.88451 1.86830 2.10371 2.10787 2.07161 1.88039 1.90474 1.90403 1.91869 1.93323 1.92203 1.89166 1.89540 1.91637 1.92513 1.91224 1.92270 2.13454 2.05630 2.09231 2.08798 2.17058 2.02460 2.11573 2.08235 2.08504 2.08558 2.07140 2.12617 1.95726 1.94048 1.94004 1.84706 1.83756 1.93705 1.82471 1.86392 1.89835 1.94368 2.01819 1.90687 1.83093 1.86446 1.88418 1.95524 2.00468 1.91584 1.79383 1.94062 1.92920 1.97587 1.93543 1.88842 1.81366 1.93782 1.92767 1.97395 1.92596 1.88484 -3.09495 -1.02445 1.06004 1.39514 -2.85718 -0.74610 -3.12374 -0.00427 0.06407 -3.08601 -0.70192 1.48815 -2.80320 -2.76833 -0.57826 1.41358 1.32487 -2.76825 -0.77641 1.17307 -0.90964 -3.01035 -3.07698 1.12350 -0.97722 -0.87518 -2.95788 1.22459 -1.03485 -3.12649 1.05341 -3.03337 1.15818 -0.94511 1.02087 -1.07076 3.10913 -0.17387 2.96048 -2.99034 0.14401 1.77028 -0.29378 -2.46112 -1.71468 2.50444 0.33710 0.86970 2.98833 -1.24227 2.93736 -1.22719 0.82539 -1.20277 0.91586 2.96845 -1.69847 2.52297 0.46698 2.54217 0.48042 -1.57557 0.33047 -1.73127 2.49593 2.14541 0.06717 -1.99230 -2.08214 2.12280 0.06333 0.10811 -1.97014 2.25358 -1.10721 1.01766 3.05709 3.04425 -1.11406 0.92536 0.93739 3.06226 -1.18150 2.93931 0.88364 -1.29115 -1.20615 3.02136 0.84658 0.89073 -1.16494 2.94346 -2.95792 1.15168 -0.91920 1.19007 -0.98351 -3.05440 -0.87674 -3.05032 1.16198 2.95770 0.83901 -1.22249 0.76409 -1.35460 2.86708 -1.28962 2.87488 0.81337 -1.18542 3.11384 0.93969 1.01829 -0.96564 -3.13979 3.04467 1.06075 -1.11340 -0.28264 2.94433 -2.50805 0.71893 1.76925 -1.28696 0.66948 -2.45000 2.70677 -0.41270 -1.37278 1.79093 -1.42922 1.65552 2.80017 -0.39827 0.63225 -2.56620 1.62043 -1.50735 -2.48735 0.66805 -0.36366 2.79173 -1.35335 1.71430 0.69862 -2.51691 2.85609 -0.35944 -3.08836 -0.96815 1.09644 1.06261 -3.10036 -1.03577 -1.06939 1.05082 3.11541 -3.00557 0.11166 0.05050 -3.11546 2.99798 -0.12354 -0.06192 3.09974 3.13749 -0.01293 0.05946 -3.09096 -0.11693 3.03786 3.09642 -0.03197 -3.06996 0.07159 -0.00252 3.13904 2.96152 -0.17153 -0.19573 2.95441 2.95857 -0.19619 -0.20291 2.92551 3.00035 -0.13361 -0.14976 2.99945 -3.10350 0.04675 0.05112 -3.08181 0.02318 -3.13097 -3.11837 0.01067 3.12332 -0.00841 -0.02655 3.12490 -0.00830 3.12312 -3.13731 -0.00590 -0.63785 -2.75704 1.42841 1.36866 -0.75053 -2.84826 -2.72441 1.43959 -0.65815 -0.50237 -2.62973 1.56307 1.51381 -0.61355 -2.70394 -2.56803 1.58780 -0.50260 0.70920 2.81237 -1.35741 2.80419 -1.37583 0.73758 -1.35267 0.75049 2.86390 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000049 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.644313e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 1 1 2 2 3 3 5 6 7 8 8 9 10 10 10 10 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 18 18 19 19 20 20 21 21 23 24 24 25 26 27 28 29 29 29 30 30 31 31 31 32 32 32 33 35 35 36 37 37 38 38 38 39 39 39 40 40 40 41 41 18 50 20 51 4 22 23 26 25 33 72 34 11 19 31 32 34 37 61 14 37 38 39 17 18 19 42 17 20 21 43 44 45 22 23 25 46 24 29 22 26 27 28 30 27 28 34 33 47 48 49 35 52 53 54 55 56 57 58 36 36 59 60 62 63 40 64 65 41 66 67 41 68 69 70 71 1.4419 0.9705 1.4421 0.9678 1.0097 1.3257 1.2514 1.279 1.2352 1.3445 0.9918 1.2368 1.0366 1.541 1.5024 1.5014 1.3899 1.4143 1.024 1.022 1.5361 1.5248 1.5386 1.5412 1.5285 1.5302 1.0957 1.5364 1.5579 1.5171 1.1012 1.0957 1.0927 1.5201 1.5669 1.5505 1.0913 1.5379 1.5328 1.3737 1.4429 1.4359 1.4216 1.3892 1.446 1.4616 1.4854 1.4231 1.0935 1.0915 1.0932 1.4035 1.0819 1.089 1.0875 1.0884 1.0892 1.0899 1.0875 1.4022 1.385 1.0859 1.0846 1.0906 1.0909 1.5255 1.0922 1.0896 1.5313 1.09 1.0892 1.5357 1.0918 1.0946 1.0917 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 18 20 4 33 11 11 11 19 19 31 34 34 37 14 14 14 37 37 38 17 17 17 18 18 19 17 17 17 20 20 21 15 15 15 16 16 44 1 1 1 15 15 22 10 10 10 15 15 25 2 2 2 16 16 24 16 16 22 3 3 18 5 5 18 20 20 28 7 7 19 6 6 21 23 23 25 24 24 26 20 20 20 47 47 48 24 24 35 10 10 10 53 53 54 10 10 10 56 56 57 8 8 28 9 9 12 30 30 36 33 33 35 12 12 12 13 13 62 13 13 13 40 40 64 13 13 13 41 41 66 38 38 38 41 41 68 39 39 39 40 40 70 1 2 3 8 10 10 10 10 10 10 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 50 51 22 72 19 31 32 31 32 32 37 61 61 37 38 39 38 39 39 18 19 42 19 42 42 20 21 43 21 43 43 16 44 45 44 45 45 15 22 23 22 23 23 15 25 46 25 46 46 16 24 29 24 29 29 22 26 26 18 21 21 18 27 27 28 30 30 19 27 27 21 28 28 25 34 34 26 33 33 47 48 49 48 49 49 35 52 52 53 54 55 54 55 55 56 57 58 57 58 58 28 36 36 12 27 27 36 59 59 35 60 60 13 62 63 62 63 63 40 64 65 64 65 65 41 66 67 66 67 67 41 68 69 68 69 69 40 70 71 70 71 71 107.7464 107.9349 105.5968 106.4141 104.9535 108.2712 107.5792 114.1726 111.3902 110.1007 121.254 115.1723 120.8283 106.0985 108.527 107.7995 112.401 114.4684 107.3292 110.4197 110.6656 107.8375 110.0805 107.4679 110.2927 113.7549 111.5176 107.4253 110.4226 105.7248 107.5979 111.4657 109.3255 108.5302 109.9357 110.0889 107.3943 106.9523 108.642 106.847 109.9434 113.564 110.6708 110.906 110.7169 105.2885 112.3916 111.2124 105.9907 110.2891 104.2844 109.5887 108.5439 111.1574 112.7618 122.8375 118.4073 118.5795 113.1854 123.4247 123.3771 114.4309 125.473 120.0064 118.8002 121.9851 119.0814 115.1333 127.0294 117.8319 120.8706 119.9704 119.149 121.2201 121.0367 117.7414 120.7684 119.7343 119.4931 111.7982 110.5959 110.411 108.8588 107.9746 107.0459 120.5339 120.7718 118.6943 107.7387 109.1338 109.0929 109.9327 110.7656 110.1241 108.3843 108.5985 109.8001 110.3017 109.563 110.1627 122.3002 117.8175 119.8806 119.6324 124.3649 116.0013 121.2222 119.3099 119.4641 119.495 118.6822 121.8203 112.1427 111.1815 111.1561 105.8289 105.2846 110.9849 104.5483 106.7948 108.7672 111.3648 115.6336 109.2555 104.9043 106.8257 107.9556 112.0273 114.8597 109.7694 102.7791 111.1891 110.5352 113.2087 110.8921 108.1983 103.915 111.0288 110.447 113.099 110.3494 107.9932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 50 50 50 51 51 51 4 4 72 72 11 11 11 31 31 31 32 32 32 11 11 11 19 19 19 32 32 32 11 11 11 19 19 19 31 31 31 37 37 61 61 34 34 34 61 61 61 14 14 14 38 38 38 39 39 39 14 14 14 37 37 37 39 39 39 14 14 14 37 37 37 38 38 38 18 18 18 19 19 19 42 42 42 17 17 17 19 19 19 42 42 42 17 17 17 18 18 18 42 42 42 20 20 20 21 21 21 43 43 43 17 17 17 21 21 21 43 43 43 17 17 20 20 43 43 1 1 15 15 23 23 1 1 15 15 22 22 10 10 15 15 46 46 2 2 16 16 29 29 2 2 2 16 16 16 24 24 24 16 16 26 26 16 16 22 22 5 5 18 18 20 20 30 30 20 20 28 28 7 7 19 19 6 6 21 21 23 23 25 25 24 24 26 26 24 24 52 52 8 8 28 28 30 30 59 59 13 13 13 64 64 64 65 65 65 13 13 13 66 66 66 67 67 67 38 38 38 68 68 68 69 69 1 1 1 2 2 2 3 3 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 33 33 33 33 35 35 35 35 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 18 18 18 20 20 20 22 22 33 33 19 19 19 19 19 19 19 19 19 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 34 34 34 34 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 24 24 24 24 24 24 29 29 29 29 29 29 29 29 29 22 22 22 22 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 27 27 27 27 28 28 28 28 34 34 34 34 33 33 33 33 35 35 35 35 36 36 36 36 36 36 36 36 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 15 22 23 16 24 29 18 21 28 36 15 25 46 15 25 46 15 25 46 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 58 9 27 9 27 13 62 63 13 62 63 12 62 63 12 62 63 12 62 63 40 64 65 40 64 65 40 64 65 41 66 67 41 66 67 41 66 67 16 44 45 16 44 45 16 44 45 1 22 23 1 22 23 1 22 23 10 25 46 10 25 46 10 25 46 15 44 45 15 44 45 15 44 45 2 24 29 2 24 29 2 24 29 22 26 22 26 22 26 3 21 3 21 3 21 5 27 5 27 5 27 7 27 7 27 7 27 28 30 28 30 28 30 47 48 49 47 48 49 47 48 49 3 18 3 18 6 28 6 28 25 34 25 34 26 33 26 33 35 52 35 52 23 34 23 34 24 33 24 33 9 12 9 12 8 36 8 36 36 59 36 59 35 60 35 60 33 60 33 60 41 68 69 41 68 69 41 68 69 40 70 71 40 70 71 40 70 71 39 70 71 39 70 71 39 70 -177.329 -58.6983 60.7346 79.9353 -163.7045 -42.7488 -178.9767 -0.2447 3.6715 -176.815 -40.2169 85.2645 -160.6114 -158.6133 -33.132 80.9922 75.9094 -158.6092 -44.4851 67.2121 -52.1183 -172.4805 -176.2978 64.3718 -55.9904 -50.1437 -169.4741 70.1637 -59.2932 -179.1351 60.3553 -173.7998 66.3583 -54.1512 58.4913 -61.3506 178.1398 -9.9626 169.6225 -171.3325 8.2526 101.4306 -16.8316 -141.0112 -98.2449 143.493 19.3134 49.8305 171.219 -71.1764 168.2988 -70.3126 47.292 -68.913 52.4755 170.0801 -97.3154 144.5549 26.7559 145.6553 27.5256 -90.2735 18.9347 -99.195 143.006 122.923 3.8482 -114.1507 -119.2978 121.6273 3.6285 6.194 -112.8808 129.1203 -63.4384 58.3077 175.1583 174.4225 -63.8314 53.0192 53.7083 175.4544 -67.695 168.4099 50.6286 -73.9776 -69.1075 173.1112 48.505 51.0349 -66.7463 168.6475 -169.4769 65.9863 -52.6669 68.1856 -56.3512 -175.0044 -50.2337 -174.7706 66.5762 169.4638 48.0719 -70.0437 43.7792 -77.6127 164.2717 -73.8898 164.7183 46.6027 -67.9194 178.4101 53.8403 58.3434 -55.327 -179.8968 174.4468 60.7764 -63.7934 -16.1941 168.698 -143.7004 41.1917 101.3707 -73.7371 38.3586 -140.3741 155.0869 -23.6458 -78.6541 102.6132 -81.8874 94.8553 160.439 -22.8183 36.2258 -147.0315 92.8446 -86.3644 -142.5143 38.2767 -20.836 159.955 -77.5414 98.2221 40.028 -144.2085 163.642 -20.5945 -176.9499 -55.4705 62.8218 60.8832 -177.6374 -59.3452 -61.2713 60.2081 178.5003 -172.2068 6.3974 2.8931 -178.5028 171.7718 -7.0782 -3.5479 177.6021 179.7642 -0.7412 3.4063 -177.0991 -6.6995 174.0568 177.412 -1.8318 -175.896 4.1016 -0.144 179.8536 169.6827 -9.8281 -11.2144 169.2748 169.5135 -11.241 -11.6259 167.6196 171.9071 -7.6561 -8.5812 171.8556 -177.8176 2.6787 2.929 -176.5747 1.3283 -179.3913 -178.6693 0.611 178.9532 -0.4821 -1.5212 179.0436 -0.4755 178.9414 -179.7547 -0.3378 -36.546 -157.9666 81.842 78.419 -43.0016 -163.193 -156.0966 82.4828 -37.7087 -28.7835 -150.6719 89.5574 86.7354 -35.153 -154.9237 -147.1371 90.9745 -28.7962 40.634 161.1365 -77.7742 160.668 -78.8294 42.2598 -77.5029 42.9997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 72 72 72 1.00e+00 60 T 0.1301769 0.0600927 0.0500541 1 -1815.33509501 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 219 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 216 vectors produced by pass 0 Test12= 8.40D-14 1.00D-09 XBig12= 3.73D+02 9.38D+00. AX will form 96 AO Fock derivatives at one time. 216 vectors produced by pass 1 Test12= 8.40D-14 1.00D-09 XBig12= 6.72D+01 1.01D+00. 216 vectors produced by pass 2 Test12= 8.40D-14 1.00D-09 XBig12= 6.85D-01 7.97D-02. 216 vectors produced by pass 3 Test12= 8.40D-14 1.00D-09 XBig12= 2.31D-03 2.91D-03. 216 vectors produced by pass 4 Test12= 8.40D-14 1.00D-09 XBig12= 3.52D-06 1.61D-04. 149 vectors produced by pass 5 Test12= 8.40D-14 1.00D-09 XBig12= 3.85D-09 5.28D-06. 17 vectors produced by pass 6 Test12= 8.40D-14 1.00D-09 XBig12= 4.08D-12 2.45D-07. 3 vectors produced by pass 7 Test12= 8.40D-14 1.00D-09 XBig12= 4.59D-15 8.29D-09. 3 vectors produced by pass 8 Test12= 8.40D-14 1.00D-09 XBig12= 5.73D-16 1.27D-09. 3 vectors produced by pass 9 Test12= 8.40D-14 1.00D-09 XBig12= 2.84D-15 2.13D-09. 2 vectors produced by pass 10 Test12= 8.40D-14 1.00D-09 XBig12= 1.54D-15 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 1257 with 219 vectors. Isotropic polarizability for W= 0.000000 447.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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1.93764 1.94167 1.94751 1.95201 1.95927 1.96451 1.96590 1.97507 1.97606 1.97808 1.98273 1.99397 1.99858 2.00216 2.00273 2.01049 2.01541 2.01839 2.02258 2.03047 2.03394 2.04018 2.04479 2.04817 2.05043 2.05318 2.05985 2.06652 2.07005 2.07579 2.07778 2.08445 2.09599 2.10315 2.11201 2.11401 2.12828 2.13556 2.14871 2.14936 2.15956 2.16772 2.17551 2.18540 2.18859 2.18956 2.19225 2.20134 2.21470 2.22281 2.22653 2.23304 2.24044 2.24381 2.25195 2.26664 2.27275 2.28028 2.28441 2.29520 2.30343 2.32262 2.32664 2.33583 2.33804 2.34486 2.34618 2.35005 2.35622 2.36241 2.36857 2.37233 2.37582 2.37743 2.38237 2.38728 2.39829 2.40077 2.40455 2.40776 2.41593 2.42306 2.42532 2.43168 2.43538 2.44173 2.44906 2.45729 2.46556 2.46832 2.47222 2.47880 2.49114 2.50105 2.50262 2.50657 2.51563 2.51783 2.52129 2.52360 2.53600 2.54371 2.54640 2.55275 2.56002 2.56492 2.57003 2.57308 2.58076 2.58209 2.58880 2.59726 2.60268 2.60960 2.61950 2.62552 2.62966 2.64385 2.64953 2.65432 2.65666 2.66075 2.66200 2.66731 2.67365 2.68248 2.68758 2.69207 2.70079 2.70480 2.71080 2.71600 2.72116 2.72881 2.73460 2.73605 2.73824 2.74438 2.74823 2.75830 2.76133 2.76869 2.78655 2.79113 2.79885 2.81192 2.81449 2.81784 2.82166 2.82810 2.83746 2.84676 2.85339 2.86025 2.86434 2.87432 2.88429 2.88718 2.89291 2.89404 2.89687 2.90274 2.91214 2.91724 2.92225 2.93529 2.95080 2.95648 2.95959 2.96932 2.98064 2.98929 2.99713 3.00668 3.01221 3.02001 3.02630 3.04230 3.04712 3.07075 3.08049 3.10647 3.13229 3.15104 3.17841 3.18372 3.18619 3.18961 3.21842 3.22090 3.24129 3.25389 3.26075 3.26887 3.27926 3.28345 3.29695 3.30470 3.34175 3.35061 3.37415 3.37786 3.39312 3.40392 3.40644 3.41754 3.42498 3.43147 3.44076 3.44690 3.45174 3.46611 3.48089 3.48491 3.49691 3.49983 3.50258 3.50904 3.51992 3.53779 3.54412 3.57250 3.57675 3.80434 3.95229 4.05080 4.07663 4.08296 4.09448 4.11351 4.14010 4.16288 4.17682 4.18773 4.24203 4.25171 4.27901 4.31953 4.34438 4.35228 4.38588 4.39310 4.44471 4.46749 4.47809 4.50114 4.50740 4.53122 4.55204 4.56164 4.61885 4.65822 4.66685 4.67136 4.71066 4.74794 4.76934 4.79766 4.83800 4.90409 4.94166 5.04900 Mulliken charges: 1 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 O O O H O O O O O N H N N H C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.573553 -0.572411 -0.562504 0.378185 -0.598490 -0.678284 -0.550907 -0.586047 -0.579368 -0.459020 0.367565 -0.572545 -0.451478 0.356407 -0.149864 -0.121448 -0.205662 0.155338 -0.012607 0.180654 0.050309 0.326108 0.403253 0.105424 0.347766 0.399140 -0.097714 0.005964 -0.348924 -0.161592 -0.191048 -0.203207 0.302931 0.581338 -0.093545 -0.112981 0.071899 -0.064665 -0.071726 -0.217058 -0.216339 0.140914 0.127224 0.114461 0.136343 0.159435 0.126735 0.127976 0.119297 0.352236 0.327707 0.106182 0.169306 0.174457 0.180254 0.177863 0.181873 0.174211 0.118009 0.111762 0.309485 0.178773 0.174808 0.173770 0.175645 0.167324 0.180333 0.145920 0.141767 0.143744 0.140682 0.362209 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 5 6 7 8 9 10 12 13 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 O O O O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.221317 -0.244704 -0.184319 -0.598490 -0.678284 -0.550907 -0.223838 -0.579368 -0.091455 -0.263061 -0.095071 -0.008950 0.005776 0.045142 0.155338 0.146828 0.180654 0.050309 0.326108 0.403253 0.105424 0.347766 0.399140 -0.097714 0.005964 0.025085 -0.055410 0.332970 0.330740 0.302931 0.581338 0.024464 -0.001219 0.425480 0.284750 0.275931 0.070630 0.068088 1.00000 386.138 63.616 515.923 -24.983 -10.903 440.881 420.298 73.122 541.598 -41.064 -8.288 563.144 -0.0002 0.0003 0.0007 1.7847 3.8756 6.1634 14.5263 23.5442 33.4972 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2637 23.2549 33.3428 38.1796 47.8401 53.5259 59.5466 64.6323 67.8154 82.8982 96.4982 99.9773 112.3840 132.0300 151.7702 159.8022 166.6190 187.6067 196.9399 206.0561 207.5882 216.0957 221.3814 236.8674 243.5892 250.4122 260.4189 262.3503 273.5992 287.1372 298.5080 307.1372 320.4126 329.2626 336.1865 339.6885 342.0381 356.7463 364.3142 375.6963 377.5215 388.5187 404.7355 419.8880 431.9458 450.0837 461.0334 473.0087 486.0213 491.8639 500.2078 503.0241 518.3796 538.7785 540.1748 575.4177 582.0575 598.5528 600.8222 623.1750 639.1464 644.3286 672.3699 690.3436 709.0615 714.4823 728.5363 732.8806 751.9741 766.5586 773.2901 778.3621 783.6864 802.9302 805.9981 810.5317 823.3553 851.7666 857.1207 867.2480 878.0869 882.9146 901.2783 903.6363 910.3057 916.9384 926.3110 937.5303 946.5370 954.9887 963.9451 972.6882 975.6685 995.1831 1003.3688 1008.2001 1016.1609 1033.8976 1042.8386 1051.6242 1065.5171 1071.5618 1076.8882 1089.4590 1105.8984 1120.8140 1125.4440 1130.0815 1132.2584 1144.9941 1157.2773 1178.2406 1182.8323 1196.8746 1200.5401 1206.5863 1208.3545 1214.7845 1233.4052 1238.5215 1252.0558 1253.6374 1263.8921 1267.1658 1278.7418 1293.0193 1306.0281 1322.5379 1333.4622 1337.9905 1342.8276 1347.5374 1348.5454 1350.7497 1364.6611 1365.1025 1366.4676 1368.4758 1372.5777 1383.7765 1387.2350 1389.0622 1399.3857 1406.1824 1409.3607 1419.3497 1425.3501 1427.7393 1441.5195 1450.8111 1451.4766 1475.6296 1476.2966 1483.4737 1485.5124 1491.4059 1498.2087 1499.5619 1501.2613 1502.4842 1505.6982 1507.1331 1511.6356 1512.2771 1516.6608 1524.5866 1525.3021 1526.9620 1549.1376 1612.4078 1619.1974 1621.9512 1652.7434 1670.1631 1675.1487 1733.2030 2969.3845 2997.2590 3056.7290 3063.2683 3066.5012 3075.7114 3080.3727 3100.3290 3102.9931 3104.1318 3106.8097 3114.5583 3117.3567 3122.9717 3133.6022 3137.4330 3142.8765 3147.4230 3176.1389 3178.1769 3183.2277 3195.0537 3196.3468 3201.0138 3208.0332 3211.8262 3217.4169 3238.9979 3241.6269 3299.2683 3360.4013 3479.8807 3773.4738 3794.8380 5.5486 5.0767 4.8593 4.7226 5.4742 3.6988 3.4207 2.9596 4.8382 3.9780 5.6806 5.4713 6.5127 5.9624 4.9649 5.0685 4.5175 5.3810 4.4835 1.2615 2.5675 2.7288 3.1981 3.1955 1.4000 1.4277 3.2342 1.7966 2.0278 2.5853 4.3127 3.5930 4.5880 3.5432 4.7580 4.4926 3.3534 2.8142 2.6237 4.0595 4.3367 3.0223 6.2944 2.4854 3.7264 3.0752 5.3551 5.7716 5.0286 4.1136 4.3936 4.9771 5.3032 5.7026 4.6904 1.8805 6.3461 4.3022 6.0575 4.2695 3.1833 4.4784 4.1692 4.5101 4.1102 5.6345 4.3722 1.7376 3.1386 3.4692 2.0488 2.6533 1.9957 5.6637 3.4425 1.7335 4.4243 1.7455 4.2428 2.4057 3.8029 3.5854 1.1272 1.4310 3.3684 3.3976 2.7315 2.1113 2.5093 2.2010 1.6649 3.3957 3.0886 1.2975 3.0930 3.2664 2.5424 2.6027 3.7462 1.7986 1.8210 1.7970 1.5535 2.6520 1.8068 2.1724 1.7513 2.8351 2.7909 2.5517 2.5834 1.8201 1.9590 1.5215 1.8489 1.7612 1.8351 2.1021 1.5711 1.5396 1.8435 1.8919 2.6523 1.2998 1.7691 1.1971 1.6340 2.5813 1.3286 1.6468 1.8484 1.3450 1.4562 2.6283 2.0113 1.2739 2.2109 1.4477 3.3414 1.8350 1.2172 2.8370 1.4805 1.3102 1.9763 2.0201 1.4173 1.2369 1.3169 2.1899 1.4736 1.1591 1.1477 1.0961 1.0464 1.9087 1.1903 1.0860 1.0882 1.0908 1.0917 1.0893 1.0748 2.2203 1.0839 1.0959 1.1035 1.1091 1.9066 3.5629 4.0967 4.2653 7.6824 3.8035 6.6283 8.9943 1.0723 1.0826 1.0689 1.0408 1.0722 1.0682 1.0628 1.0317 1.0609 1.0316 1.0599 1.0612 1.1014 1.0879 1.1018 1.0995 1.1038 1.1027 1.1085 1.1113 1.1123 1.1086 1.0884 1.1081 1.1072 1.1086 1.0944 1.0917 1.0812 1.0682 1.0836 1.0783 1.0659 1.0663 0.0007 0.0016 0.0032 0.0041 0.0074 0.0062 0.0071 0.0073 0.0131 0.0161 0.0312 0.0322 0.0485 0.0612 0.0674 0.0763 0.0739 0.1116 0.1025 0.0316 0.0652 0.0751 0.0923 0.1056 0.0489 0.0527 0.1292 0.0729 0.0894 0.1256 0.2264 0.1997 0.2775 0.2263 0.3168 0.3054 0.2311 0.2110 0.2052 0.3376 0.3642 0.2688 0.6075 0.2582 0.4096 0.3670 0.6706 0.7608 0.6999 0.5864 0.6477 0.7420 0.8396 0.9753 0.8064 0.3669 1.2667 0.9081 1.2884 0.9769 0.7662 1.0954 1.1105 1.2664 1.2175 1.6947 1.3673 0.5499 1.0457 1.2011 0.7218 0.9471 0.7221 2.1513 1.3176 0.6710 1.7671 0.7461 1.8365 1.0661 1.7276 1.6467 0.5395 0.6885 1.6446 1.6831 1.3809 1.0934 1.3246 1.1827 0.9114 1.8929 1.7323 0.7571 1.8347 1.9562 1.5467 1.6392 2.4003 1.1720 1.2181 1.2157 1.0615 1.8546 1.3020 1.6079 1.3070 2.1332 2.1081 1.9710 2.0385 1.4887 1.6149 1.2842 1.5701 1.5107 1.5787 1.8277 1.4082 1.3914 1.7027 1.7518 2.4963 1.2296 1.7044 1.1792 1.6421 2.6601 1.3919 1.7370 1.9638 1.4390 1.5603 2.8254 2.2068 1.3987 2.4323 1.5974 3.7090 2.0703 1.3802 3.2252 1.7081 1.5264 2.3128 2.3978 1.6966 1.4855 1.6123 2.7158 1.8292 1.4871 1.4738 1.4212 1.3605 2.5014 1.5741 1.4388 1.4451 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