Gaussian 16 GINC-ENVY SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 1-Dec-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 141 141 (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 954.6864000000014 1 1 AuxInfo=1/0/N: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;12;14;15;16;17;18;19;20;21;2;3;4;5;6;7;8;9;10;11;1;13;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/rA:141nS0O0O0O0O0O0O0O0O0O0O0N0H0N0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.253,-2.3,-3.611;-3.102,1.47,-2.61;-1.147,-1.452,1.215;.908,2.378,-.765;3.883,-2.905,-.244;2.464,-1.068,3.723;1.221,5.234,2.294;2.234,5.394,.254;4.894,3.251,4.333;5.614,2.661,1.365;6.512,.875,-.504;-5.743,-.315,-5.868;-5.628,.398,-6.663;-.212,-.124,-.352;2.299,-1.659,.789;4.513,-1.545,2.857;-.634,3.549,.4;3.406,1.593,3.886;3.377,3.101,1.329;-4.064,-6.279,-.413;3.586,2.92,-1.509;-6.015,-2.043,-3.938;-4.718,-1.211,-3.737;-7.211,-1.057,-3.961;-5.981,-2.759,-5.313;-4.583,-.193,-4.911;-7.031,-.046,-5.126;-5.772,-1.712,-6.439;-2.253,-1.736,-2.191;-1.587,-.357,-2.413;-.166,-.286,-1.827;-2.449,.762,-1.85;-.893,1.108,.158;-2.335,1.145,-.39;-.204,-1.246,.454;.971,-2.252,.401;-.13,2.397,-.119;4.058,-2.76,2.151;5.339,-3.595,2.085;.688,-3.519,1.261;3.415,-2.453,.798;6.429,-2.549,1.903;5.971,-1.394,2.784;2.606,-.237,.523;3.659,-.788,3.637;-.559,-4.265,.829;-.093,4.892,.11;4.147,.435,4.411;3.891,.233,5.918;-1.098,5.996,.41;-.606,-4.911,-.422;-1.673,-4.356,1.685;1.202,5.148,.869;3.27,3.734,2.663;1.801,4.114,3.034;3.921,2.839,3.71;4.432,1.353,6.804;-1.769,-5.576,-.835;-2.834,-5.026,1.274;-2.902,-5.633,.003;-2.381,5.754,.961;-.741,7.331,.11;.802,2.957,3.15;-3.265,6.815,1.211;-1.628,8.388,.361;-2.889,8.13,.913;4.556,2.727,.745;-4.792,-7.179,.501;-4.586,-6.084,-1.778;4.55,2.377,-.701;5.5,1.498,-1.273;5.44,1.222,-2.646;3.509,2.658,-2.844;4.441,1.802,-3.439;-6.142,-2.784,-3.113;-4.804,-.662,-2.77;-8.165,-1.621,-4.086;-7.273,-.515,-2.988;-6.939,-3.306,-5.474;-5.165,-3.518,-5.337;-4.556,.845,-4.505;-3.62,-.34,-5.457;-7.9,-.123,-5.824;-7.033,.995,-4.721;-6.593,-1.805,-7.192;-4.816,-1.929,-6.976;-2.877,-1.751,-1.267;-1.477,-2.525,-2.064;-1.467,-.197,-3.511;.355,.584,-2.285;.429,-1.169,-2.149;-.945,1.064,1.273;-2.787,2.15,-.223;-2.953,.414,.18;1.063,-2.621,-.643;3.307,-3.311,2.765;5.494,-4.114,3.061;5.338,-4.359,1.274;1.532,-4.24,1.172;.626,-3.222,2.335;6.456,-2.221,.837;7.434,-2.932,2.196;6.261,-.416,2.334;6.412,-1.497,3.803;-1.283,3.447,1.15;2.476,-.009,-.559;1.938,.411,1.129;3.651,.032,.802;.125,4.937,-.984;5.237,.598,4.261;4.382,-.717,6.238;2.797,.135,6.107;.258,-4.89,-1.085;-1.652,-3.889,2.669;2.618,1.359,3.321;3.838,4.694,2.63;1.877,4.512,4.075;5.516,1.518,6.608;4.303,1.077,7.875;3.876,2.299,6.619;-1.785,-6.06,-1.81;-3.69,-5.06,1.945;-2.715,4.749,1.203;.234,7.556,-.321;.942,2.408,4.108;-.242,3.344,3.139;.94,2.242,2.315;2.583,3.125,.723;-4.246,6.616,1.639;-1.335,9.411,.129;-3.576,8.952,1.109;-5.58,-6.606,1.039;-4.101,-7.635,1.247;-5.274,-8.008,-.065;-5.698,-6.138,-1.782;-4.185,-6.879,-2.446;-4.292,-5.087,-2.18;6.168,.55,-3.096;2.724,3.118,-3.44;4.391,1.588,-4.505;7.006,1.654,-.034; g16 /usr/local/g16/l1.exe "/home/sgervasoni/quinupristin_+1/geom/Gau-1874131.inp" -scrdir="/home/sgervasoni/quinupristin_+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 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 R146 R147 R148 1 1 2 3 4 5 6 7 7 8 9 10 11 11 12 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22 22 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 29 30 30 30 31 31 32 33 33 33 34 34 35 36 36 38 38 38 39 39 39 40 40 40 42 42 42 43 43 44 44 44 45 46 46 47 47 47 48 48 49 49 49 50 50 51 51 52 52 54 54 54 55 55 57 57 57 58 58 59 59 61 61 62 62 63 63 63 64 64 65 65 66 67 68 68 68 69 69 69 70 71 72 72 73 73 74 23 29 32 35 37 41 45 53 55 53 56 67 71 141 13 26 27 28 31 33 35 36 41 44 38 43 45 37 47 105 48 56 115 54 67 128 60 68 69 70 73 23 24 25 75 26 76 27 77 78 28 79 80 81 82 83 84 85 86 30 87 88 31 32 89 90 91 34 34 37 92 93 94 36 40 95 39 41 96 42 97 98 46 99 100 43 101 102 103 104 106 107 108 48 51 52 50 53 109 49 110 57 111 112 61 62 58 113 59 114 55 56 116 63 117 118 119 120 60 121 60 122 64 123 65 124 125 126 127 66 129 66 130 131 70 132 133 134 135 136 137 71 72 74 138 74 139 140 1.8298 1.8261 1.2269 1.2291 1.2228 1.2285 1.2304 1.4277 1.4623 1.2263 1.2266 1.2281 1.4155 1.0353 1.0741 1.5088 1.5106 1.5095 1.4846 1.4972 1.3815 1.5052 1.3697 1.4789 1.4771 1.4676 1.3823 1.3603 1.4766 0.997 1.4716 1.3597 0.9975 1.4804 1.3678 0.9991 1.3931 1.4749 1.4744 1.37 1.3626 1.554 1.5502 1.5506 1.1162 1.5598 1.1153 1.553 1.1153 1.1155 1.5517 1.1149 1.1147 1.1149 1.1167 1.1173 1.117 1.1179 1.1178 1.5474 1.1151 1.1139 1.5387 1.5206 1.1161 1.1127 1.1124 1.5137 1.5431 1.5233 1.1171 1.1145 1.1141 1.5477 1.5572 1.1111 1.5305 1.5292 1.1156 1.5216 1.1162 1.1142 1.516 1.1136 1.116 1.5231 1.1156 1.1147 1.1149 1.1151 1.1134 1.1106 1.1146 1.5274 1.4087 1.4078 1.5228 1.5227 1.1164 1.5419 1.1123 1.5271 1.1162 1.1145 1.4171 1.4141 1.4019 1.0893 1.402 1.0894 1.5621 1.5235 1.1159 1.533 1.1171 1.1139 1.1135 1.1128 1.4104 1.0886 1.4101 1.0882 1.4035 1.0863 1.4025 1.0895 1.113 1.1135 1.1079 1.3998 1.0886 1.4005 1.0891 1.0891 1.4878 1.113 1.1144 1.1135 1.1133 1.1131 1.1145 1.415 1.4018 1.4012 1.0881 1.3984 1.0877 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 23 53 71 13 13 13 26 26 27 31 31 33 36 36 41 38 38 43 37 37 47 48 48 56 54 54 67 60 60 68 70 23 23 23 24 24 25 1 1 1 22 22 26 22 22 22 27 27 77 22 22 22 28 28 79 12 12 12 23 23 81 12 12 12 24 24 83 12 12 12 25 25 85 1 1 1 30 30 87 29 29 29 31 31 32 14 14 14 30 30 90 2 2 30 14 14 14 34 34 37 32 32 32 33 33 93 3 3 14 15 15 15 35 35 40 4 4 17 16 16 16 39 39 41 38 38 38 42 42 97 36 36 36 46 46 99 5 5 15 39 39 39 43 43 101 16 16 16 42 42 103 15 15 15 106 106 107 6 6 16 40 40 51 17 17 17 50 50 53 18 18 18 45 45 49 48 48 48 57 57 111 47 47 61 46 46 58 46 46 59 7 7 8 19 19 19 55 55 56 7 7 7 54 54 63 9 9 18 49 49 49 118 118 119 51 51 60 52 52 60 20 20 58 50 50 64 50 50 65 55 55 55 125 125 126 61 61 66 62 62 66 64 64 65 10 10 19 20 20 20 132 132 133 20 20 20 135 135 136 21 21 67 11 11 70 71 71 74 21 21 74 72 72 73 1 7 11 12 12 12 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 36 36 36 36 36 36 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 42 42 42 42 42 42 43 43 43 43 43 43 44 44 44 44 44 44 45 45 45 46 46 46 47 47 47 47 47 47 48 48 48 48 48 48 49 49 49 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 54 54 54 54 54 54 55 55 55 55 55 55 56 56 56 57 57 57 57 57 57 58 58 58 59 59 59 60 60 60 61 61 61 62 62 62 63 63 63 63 63 63 64 64 64 65 65 65 66 66 66 67 67 67 68 68 68 68 68 68 69 69 69 69 69 69 70 70 70 71 71 71 72 72 72 73 73 73 74 74 74 29 55 141 26 27 28 27 28 28 33 35 35 41 44 44 43 45 45 47 105 105 56 115 115 67 128 128 68 69 69 73 24 25 75 25 75 75 22 26 76 26 76 76 27 77 78 77 78 78 28 79 80 79 80 80 23 81 82 81 82 82 24 83 84 83 84 84 25 85 86 85 86 86 30 87 88 87 88 88 31 32 89 32 89 89 30 90 91 90 91 91 30 34 34 34 37 92 37 92 92 33 93 94 93 94 94 14 36 36 35 40 95 40 95 95 17 33 33 39 41 96 41 96 96 42 97 98 97 98 98 46 99 100 99 100 100 15 38 38 43 101 102 101 102 102 42 103 104 103 104 104 106 107 108 107 108 108 16 48 48 51 52 52 50 53 109 53 109 109 45 49 110 49 110 110 57 111 112 111 112 112 61 62 62 58 113 113 59 114 114 8 47 47 55 56 116 56 116 116 54 63 117 63 117 117 18 54 54 118 119 120 119 120 120 60 121 121 60 122 122 58 59 59 64 123 123 65 124 124 125 126 127 126 127 127 66 129 129 66 130 130 65 131 131 19 70 70 132 133 134 133 134 134 135 136 137 136 137 137 67 71 71 70 72 72 74 138 138 74 139 139 73 140 140 107.9499 117.6599 104.869 109.4811 109.6732 109.6598 109.2439 109.2415 109.5262 116.2517 119.3964 118.1764 119.4833 121.0365 112.9201 111.5237 121.997 125.8372 124.0246 116.2011 118.6369 125.2089 114.536 116.1607 124.3279 118.6089 115.6323 120.6392 120.695 118.6646 122.7759 107.7767 110.0974 110.7814 107.3047 110.2085 110.5711 111.0086 111.7757 107.1574 108.9245 108.1399 109.7553 109.6197 109.8743 109.8148 110.1381 110.1495 107.2134 109.564 109.6195 110.4601 109.9993 110.1951 106.9691 110.9839 108.9588 110.0131 109.612 110.8995 106.2433 110.5719 110.123 110.2174 109.49 109.5425 106.819 110.6438 110.2371 110.1803 109.4959 109.4405 106.7605 113.5395 109.4979 104.5596 111.8219 110.3495 106.609 112.5786 111.0207 108.3715 110.3989 105.5905 108.6455 110.781 109.7637 113.0039 108.1634 110.3099 104.5397 119.8037 119.4423 120.0413 108.8936 113.987 109.1934 112.5329 108.175 103.7774 114.0073 110.0068 106.5998 110.328 108.7205 106.8597 119.5301 119.6503 120.8174 113.8842 109.7861 107.4563 111.8367 108.1132 105.2926 121.9545 120.5393 117.4935 102.2137 112.7868 110.5225 115.0439 108.5239 107.6416 103.278 109.4011 113.8741 108.9496 112.6405 108.5266 113.1097 110.1762 108.9677 106.3828 111.0691 106.9368 121.2074 121.0942 117.6984 103.6914 109.495 112.2229 109.6947 112.3096 109.29 104.4465 111.6372 109.7509 110.7017 109.8525 110.303 110.3323 109.757 112.4378 109.9116 107.6572 106.6508 120.9881 117.2008 121.8064 120.4086 120.6261 118.9407 112.2651 111.5061 107.4967 109.9499 107.0199 108.3972 106.7628 111.6027 109.2696 109.7146 111.2292 108.2831 114.3402 108.5819 109.8913 107.5797 108.2909 107.9581 123.3882 118.4263 118.1815 120.4517 120.3453 119.1994 120.5235 120.4135 119.0516 118.5078 121.2618 119.9645 112.706 109.7056 107.7217 112.4292 106.0464 107.951 116.0486 110.9695 103.043 116.5649 104.1242 104.0471 122.8545 119.3855 117.7399 110.5678 109.5852 110.4889 108.5851 109.3336 108.2245 120.7009 119.139 120.1567 120.6537 119.0494 120.2914 120.7567 120.5967 118.6463 120.6918 121.5302 117.7779 120.9216 120.3191 118.7592 110.8203 110.3614 110.418 107.3303 108.3434 109.4898 120.2044 119.9626 119.833 120.0759 119.9755 119.9484 119.9225 120.0859 119.9916 122.8015 118.7848 118.4123 109.5643 111.0058 110.6681 109.0312 108.8156 107.6996 110.5206 109.4869 111.031 108.8458 107.7934 109.1125 118.8688 118.6978 122.4328 122.2612 118.4291 119.3085 120.2229 119.8693 119.9066 119.7956 119.756 120.4483 119.1947 120.3757 120.4295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 29 29 29 23 23 23 55 55 53 53 53 141 141 13 13 13 27 27 27 28 28 28 13 13 13 26 26 26 28 28 28 13 13 13 26 26 26 27 27 27 33 33 33 35 35 35 31 31 31 35 35 35 31 31 33 33 41 41 41 44 44 44 36 36 44 44 36 36 36 41 41 41 43 43 43 45 45 45 38 38 38 45 45 45 38 38 43 43 47 47 105 105 37 37 37 105 105 105 56 56 56 115 115 115 48 48 115 115 67 67 67 128 128 128 54 54 128 128 68 68 69 69 60 60 60 69 69 69 60 60 60 68 68 68 73 73 70 70 24 24 24 25 25 25 75 75 75 23 23 23 25 25 25 75 75 75 23 23 23 24 24 24 75 75 75 1 1 1 22 22 22 76 76 76 22 22 22 77 77 77 78 78 78 22 22 22 79 79 79 80 80 80 1 1 1 87 87 87 88 88 88 29 29 29 32 32 32 89 89 89 29 29 31 31 89 89 2 2 2 30 30 30 14 14 14 37 37 37 92 92 92 14 14 34 34 92 92 3 3 3 14 14 14 15 15 15 35 35 35 95 95 95 16 16 16 41 41 41 96 96 96 16 16 39 39 96 96 38 38 38 97 97 97 98 98 98 36 36 99 99 100 100 39 39 39 101 101 101 102 102 102 6 6 6 16 16 16 40 40 52 52 40 40 51 51 17 17 53 53 109 109 17 17 50 50 109 109 18 18 18 45 45 45 110 110 110 48 48 48 111 111 111 112 112 112 47 47 62 62 47 47 61 61 46 46 113 113 46 46 114 114 19 19 19 56 56 56 116 116 116 19 19 55 55 116 116 7 7 7 54 54 54 117 117 117 51 51 121 121 52 52 122 122 50 50 123 123 50 50 124 124 61 61 129 129 62 62 130 130 10 10 19 19 21 21 67 67 11 11 70 70 71 71 138 138 21 21 139 139 1 1 1 1 1 1 7 7 7 7 7 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 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 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 46 46 46 46 46 46 46 46 47 47 47 47 47 47 47 47 47 47 47 47 48 48 48 48 48 48 48 48 48 49 49 49 49 49 49 49 49 49 50 50 50 50 50 50 50 50 51 51 51 51 52 52 52 52 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 55 55 55 55 55 55 55 55 55 58 58 58 58 59 59 59 59 61 61 61 61 62 62 62 62 64 64 64 64 65 65 65 65 67 67 67 67 70 70 70 70 71 71 71 71 72 72 72 72 73 73 73 73 23 23 23 29 29 29 53 53 55 55 55 71 71 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 33 33 33 33 33 33 35 35 35 35 36 36 36 36 36 36 41 41 41 41 44 44 44 44 44 44 38 38 38 38 38 38 43 43 43 43 43 43 45 45 45 45 37 37 37 37 47 47 47 47 47 47 48 48 48 48 48 48 56 56 56 56 54 54 54 54 54 54 67 67 67 67 60 60 60 60 68 68 68 68 68 68 69 69 69 69 69 69 70 70 73 73 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 36 36 36 36 36 36 40 40 40 40 40 40 40 40 40 39 39 39 39 39 39 39 39 39 41 41 41 41 41 41 42 42 42 42 42 42 42 42 42 46 46 46 46 46 46 43 43 43 43 43 43 43 43 43 48 48 48 48 48 48 51 51 51 51 52 52 52 52 50 50 50 50 50 50 53 53 53 53 53 53 49 49 49 49 49 49 49 49 49 57 57 57 57 57 57 57 57 57 61 61 61 61 62 62 62 62 58 58 58 58 59 59 59 59 55 55 55 55 55 55 55 55 55 56 56 56 56 56 56 63 63 63 63 63 63 63 63 63 60 60 60 60 60 60 60 60 64 64 64 64 65 65 65 65 66 66 66 66 66 66 66 66 70 70 70 70 71 71 71 71 72 72 72 72 74 74 74 74 74 74 74 74 22 26 76 30 87 88 8 47 54 63 117 70 72 23 81 82 23 81 82 23 81 82 24 83 84 24 83 84 24 83 84 25 85 86 25 85 86 25 85 86 30 90 91 30 90 91 34 37 92 34 37 92 3 36 3 36 35 40 95 35 40 95 5 38 5 38 106 107 108 106 107 108 39 41 96 39 41 96 42 103 104 42 103 104 6 48 6 48 4 33 4 33 50 53 109 50 53 109 45 49 110 45 49 110 9 54 9 54 55 56 116 55 56 116 10 70 10 70 58 59 58 59 132 133 134 132 133 134 135 136 137 135 136 137 67 71 74 139 1 26 76 1 26 76 1 26 76 27 77 78 27 77 78 27 77 78 28 79 80 28 79 80 28 79 80 12 81 82 12 81 82 12 81 82 12 83 84 12 83 84 12 83 84 12 85 86 12 85 86 12 85 86 31 32 89 31 32 89 31 32 89 14 90 91 14 90 91 14 90 91 2 34 2 34 2 34 33 93 94 33 93 94 32 93 94 32 93 94 32 93 94 4 17 4 17 4 17 15 40 95 15 40 95 46 99 100 46 99 100 46 99 100 42 97 98 42 97 98 42 97 98 5 15 5 15 5 15 43 101 102 43 101 102 43 101 102 51 52 51 52 51 52 16 103 104 16 103 104 16 103 104 18 49 110 18 49 110 58 113 58 113 59 114 59 114 61 62 61 62 61 62 7 8 7 8 7 8 57 111 112 57 111 112 57 111 112 118 119 120 118 119 120 118 119 120 64 123 64 123 65 124 65 124 60 121 60 121 60 122 60 122 7 63 117 7 63 117 7 63 117 9 18 9 18 9 18 125 126 127 125 126 127 125 126 127 20 59 20 59 20 58 20 58 66 129 66 129 66 130 66 130 65 131 65 131 64 131 64 131 21 71 21 71 11 72 11 72 74 138 74 138 73 140 73 140 72 140 72 140 -133.6077 104.5537 -15.7286 -68.5633 57.1957 171.1026 -79.0444 106.8831 56.1672 -79.9209 169.2487 -55.1056 125.295 179.7709 58.9827 -57.1141 59.6568 -61.1314 -177.2282 -60.1328 179.079 62.9821 -179.4007 59.4645 -58.1377 -59.4047 179.4605 61.8583 60.2093 -60.9255 -178.5277 -178.2759 -57.0109 60.5664 61.7378 -176.9972 -59.42 -57.8777 63.3873 -179.0355 -60.7839 58.5988 174.8531 91.119 -149.4984 -33.244 56.8103 -69.7459 174.7296 -95.4478 137.9961 22.4716 -119.9696 59.4838 31.3989 -149.1477 179.1961 52.924 -61.0897 -31.2233 -157.4955 88.4908 67.7016 -112.1976 -84.1973 95.9035 -55.7674 65.4984 -175.9652 95.6426 -143.0915 -24.5552 19.8647 -104.2404 135.2126 -151.4494 84.4455 -36.1016 3.5356 123.1994 -114.1817 174.4458 -65.8904 56.7285 -3.3523 177.4511 -173.3729 7.4305 7.752 -173.5406 -159.8553 18.8521 160.1966 -75.9132 42.7649 -32.477 91.4131 -149.9088 -142.7692 97.3503 -22.377 13.4782 -106.4024 133.8704 -23.5724 154.7831 -179.4784 -1.1228 177.0975 -56.8029 60.4641 11.3706 137.4702 -105.2628 13.4271 -167.0092 179.5365 -0.8998 135.6542 -44.1406 -43.9428 136.2625 92.6034 -27.8712 -147.4038 -87.7916 151.7338 32.2012 -147.3099 92.8016 -27.7399 33.0854 -86.8032 152.6554 179.759 -0.5404 0.0089 -179.8612 177.1117 -59.3999 59.8311 -66.1488 57.3395 176.5705 56.4697 179.958 -60.811 59.831 -179.0035 -61.311 -58.7137 62.4519 -179.8556 -179.1681 -58.0025 59.69 -55.9958 -176.7939 65.5798 61.0379 -59.7602 -177.3865 -178.738 60.4639 -57.1624 123.4781 -116.1203 0.875 0.4479 120.8495 -122.1551 -117.7712 2.6304 119.6258 -0.7996 120.7098 -122.4614 -121.8059 -0.2965 116.5323 120.1401 -118.3505 -1.5217 -3.1697 -124.872 118.4251 117.3978 -4.3045 -121.0074 -124.9046 113.3931 -3.3098 -141.5321 94.1217 -25.1217 93.9542 -30.392 -149.6354 -24.5295 -148.8758 91.8809 -76.9552 162.7043 48.9288 47.7329 -72.6076 173.6168 164.9843 44.6438 -69.1318 -103.9867 85.7379 130.4397 -39.8357 15.0923 -155.1831 -131.8949 -7.362 108.145 38.4156 162.9486 -81.5445 -42.7912 -167.1522 75.9686 84.5952 -39.7657 -156.645 -161.3518 74.2873 -42.592 3.4983 -175.2284 -121.1348 60.1385 122.1575 -56.5691 -118.8141 6.3744 121.8437 61.7331 -173.0783 -57.609 -173.6655 -54.7502 62.2809 58.9105 177.8257 -65.1431 -58.2697 60.6456 177.6767 -35.174 80.7291 -157.652 87.4098 -156.6871 -35.0682 -151.9702 -36.0671 85.5518 119.6634 -60.4372 2.9478 -177.1529 -118.1543 61.745 38.0469 -78.9667 159.4863 -78.1772 164.8091 43.2622 161.3448 44.3312 -77.2158 67.001 -114.8202 -54.085 124.0938 -170.1033 8.0755 -25.7587 -146.0505 91.8888 91.1151 -29.1767 -151.2373 -147.1399 92.5682 -29.4924 -60.6916 60.3983 -179.8194 118.534 -120.376 -0.5938 -178.5809 0.7291 3.2099 -177.4802 178.8548 0.0967 -2.94 178.3019 2.6501 -176.5984 -122.1027 58.6488 120.3655 -58.883 -65.7528 120.26 59.4359 -114.5513 176.1083 2.1211 -66.0785 173.8019 55.9262 175.7957 55.6761 -62.1996 54.2293 -65.8903 176.234 -54.3014 -173.9594 66.8767 66.3759 -53.2821 -172.4461 -177.1776 63.1644 -55.9995 -179.7931 0.155 -0.5428 179.4052 179.8026 -0.2901 0.5144 -179.5782 -1.2473 179.4231 179.4349 0.1052 0.7015 -178.4532 179.4763 0.3216 -71.0353 62.5742 176.5056 164.3438 -62.0467 51.8847 46.5905 -179.8 -65.8685 117.4775 -60.9371 -116.2657 65.3197 0.354 -178.0606 -147.4929 -28.7383 92.4524 76.6657 -164.5796 -43.389 -37.3093 81.4454 -157.364 179.1867 -1.0146 -1.4904 178.3082 -178.9143 1.2867 0.2299 -179.5691 0.2248 -179.7078 -179.7252 0.3423 -0.1666 179.6653 179.9246 -0.2434 0.1369 -179.9197 -179.9305 0.0129 -0.1662 179.8904 -179.9982 0.0584 -154.5023 25.8089 25.9161 -153.7726 -178.7729 0.8232 0.9164 -179.4875 179.0159 -0.5923 -0.5957 179.7962 0.0677 -179.889 179.6757 -0.281 0.2335 -179.8098 -179.8973 0.0594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 141 1.00e+00 60 T Berny optimization. local minimum Step number 139 out of a maximum of 846 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00096 0.00138 0.00151 0.00223 0.00233 0.00276 0.00304 0.00324 0.00343 0.00355 0.00412 0.00420 0.00452 0.00459 0.00488 0.00526 0.00535 0.00585 0.00623 0.00653 0.00704 0.00745 0.00810 0.00873 0.00948 0.00978 0.01040 0.01096 0.01136 0.01155 0.01227 0.01262 0.01316 0.01444 0.01513 0.01559 0.01617 0.01655 0.01694 0.01765 0.01788 0.01901 0.01916 0.01939 0.01960 0.01963 0.01985 0.01996 0.02007 0.02017 0.02022 0.02033 0.02034 0.02053 0.02064 0.02070 0.02079 0.02083 0.02086 0.02092 0.02117 0.02135 0.02150 0.02171 0.02189 0.02232 0.02428 0.02442 0.02509 0.02652 0.02747 0.02882 0.02980 0.03032 0.03083 0.03181 0.03306 0.03422 0.03512 0.03626 0.03656 0.03860 0.03941 0.04052 0.04108 0.04302 0.04329 0.04365 0.04439 0.04443 0.04465 0.04506 0.04547 0.04551 0.04626 0.04701 0.04745 0.04799 0.04843 0.04921 0.04936 0.04957 0.05001 0.05037 0.05094 0.05119 0.05189 0.05313 0.05331 0.05372 0.05410 0.05437 0.05511 0.05542 0.05580 0.05584 0.05643 0.05661 0.05692 0.05709 0.05748 0.05799 0.05860 0.06022 0.06076 0.06234 0.06317 0.06404 0.06441 0.06537 0.06674 0.06768 0.06828 0.06966 0.06980 0.06993 0.07043 0.07225 0.07245 0.07313 0.07324 0.07374 0.07409 0.07439 0.07462 0.07647 0.07663 0.07698 0.07724 0.07731 0.07814 0.07884 0.08020 0.08125 0.08287 0.08375 0.08497 0.08593 0.08618 0.08656 0.09176 0.09359 0.09439 0.09470 0.09560 0.09600 0.09697 0.10537 0.10795 0.11010 0.11426 0.11880 0.11971 0.12167 0.12779 0.12910 0.13237 0.14397 0.14870 0.14925 0.15245 0.15499 0.15545 0.15748 0.15792 0.15856 0.15883 0.15900 0.15947 0.15965 0.15983 0.15988 0.15991 0.15995 0.16000 0.16001 0.16005 0.16006 0.16010 0.16015 0.16021 0.16023 0.16040 0.16053 0.16076 0.16121 0.16136 0.16156 0.16259 0.16360 0.16575 0.17348 0.17840 0.18135 0.18724 0.18843 0.18964 0.19251 0.19636 0.20093 0.20418 0.20512 0.21175 0.21447 0.21683 0.21810 0.21992 0.22004 0.22074 0.22095 0.22246 0.22499 0.22573 0.22889 0.22946 0.23095 0.23228 0.23417 0.23480 0.23596 0.23781 0.23904 0.24079 0.24212 0.24313 0.24350 0.24419 0.24551 0.24814 0.24929 0.25011 0.25140 0.25217 0.25606 0.25653 0.25687 0.25820 0.26022 0.26159 0.26427 0.26504 0.26599 0.26698 0.26925 0.27291 0.27392 0.27657 0.27787 0.27908 0.28289 0.28334 0.28563 0.28840 0.29050 0.29180 0.29355 0.29425 0.29577 0.29806 0.29879 0.29960 0.30065 0.30224 0.30319 0.30366 0.30464 0.30657 0.30791 0.31118 0.31257 0.31569 0.31719 0.31790 0.31825 0.31835 0.31871 0.31889 0.31932 0.31943 0.31964 0.31990 0.31992 0.32001 0.32020 0.32029 0.32037 0.32044 0.32055 0.32071 0.32073 0.32082 0.32090 0.32096 0.32113 0.32123 0.32130 0.32148 0.32160 0.32176 0.32191 0.32202 0.32206 0.32215 0.32235 0.32244 0.32252 0.32262 0.32282 0.32302 0.32312 0.32334 0.32335 0.32361 0.32424 0.32440 0.32502 0.32564 0.32625 0.32709 0.32880 0.32938 0.33043 0.33158 0.33483 0.33649 0.33864 0.34251 0.34544 0.34615 0.34898 0.34907 0.34914 0.34925 0.34937 0.34962 0.34974 0.34999 0.35029 0.35056 0.35083 0.35330 0.35387 0.35615 0.35772 0.36955 0.37257 0.37606 0.38361 0.38561 0.38842 0.39587 0.40577 0.40771 0.40871 0.41003 0.41412 0.41997 0.42930 0.43276 0.43815 0.44084 0.44321 0.44416 0.44798 0.45118 0.45160 0.45340 0.45466 0.45667 0.46299 0.46887 0.47184 0.47609 0.48373 0.48471 0.48842 0.49204 0.50342 0.50727 0.51842 0.52295 0.53072 0.54481 0.55706 0.64808 0.67275 0.73060 0.90958 0.91060 0.91639 0.91999 0.92391 0.92624 0.93580 0.94186 0.97978 -3.96786476e-12 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 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 R146 R147 R148 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 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 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 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 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1.92873 1.93898 1.88561 1.88934 1.87794 2.11232 2.06819 2.10256 2.11386 2.06660 2.10243 2.11964 2.12358 2.03996 2.10006 2.09721 2.08589 2.10288 2.08904 2.09126 1.92078 1.91087 1.93828 1.89978 1.89276 1.90080 2.09760 2.08892 2.09666 2.09525 2.09001 2.09790 2.08944 2.09644 2.09729 2.14734 2.12379 2.01204 1.93504 1.97173 1.90062 1.88657 1.87504 1.89198 1.89992 1.97053 1.93600 1.89211 1.87441 1.88800 2.04797 2.14501 2.09020 2.13899 2.09064 2.05354 2.07475 2.08017 2.12826 2.13308 2.03414 2.11596 2.08484 2.10454 2.09381 -2.01602 2.13164 0.06491 -1.43622 0.81461 2.78708 -0.17171 2.90003 -2.44729 1.63341 -0.44595 -0.04548 3.10334 3.02979 0.90336 -1.13251 0.95367 -1.17275 3.07456 -1.18425 2.97251 0.93663 3.05558 0.92181 -1.10305 -1.15609 2.99332 0.96846 0.98079 -1.15298 3.10535 3.03647 -1.11933 0.90256 0.97062 3.09800 -1.16329 -1.17058 0.95681 2.97870 -0.94072 1.15419 -3.08356 2.50293 -1.68534 0.36009 0.92200 -1.20266 2.98097 -2.49185 1.66667 -0.43288 2.71446 -0.53664 -0.12616 2.90592 2.76892 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0.11918 2.21633 1.03388 -3.06515 -0.96799 3.09501 -0.02232 -0.00267 -3.12000 -3.09693 0.02099 -0.00012 3.11780 0.78069 -2.37133 -1.47747 1.65370 2.82039 -0.33163 0.36289 -2.84721 2.61921 -0.59089 -1.64046 1.43263 -2.88500 1.24520 -0.77719 1.24445 -0.90853 -2.93092 -0.85915 -3.01213 1.24867 -1.08413 3.10487 1.02167 1.05341 -1.04078 -3.12398 3.11697 1.02278 -1.06042 3.12976 -0.01854 -0.00146 3.13343 -3.12886 0.01588 0.00251 -3.13594 0.00660 -3.11842 3.12412 -0.00090 -0.00098 3.11478 -3.11907 -0.00331 0.60513 2.75058 -1.38217 -1.68404 0.46141 2.61184 2.64327 -1.49446 0.65597 2.54438 -0.56398 -1.49767 1.67716 0.50118 -2.60718 3.06243 -1.13330 0.96634 0.94303 3.03049 -1.15305 -1.18283 0.90462 3.00427 3.13023 -0.00732 -0.02827 3.11736 -3.13294 0.00460 0.03501 -3.11064 -0.00047 3.14092 -3.13540 0.00599 -0.00163 -3.13670 3.13681 0.00174 0.00136 3.13873 -3.14003 -0.00266 -0.00031 -3.13768 3.13472 -0.00264 -3.11001 0.02818 0.03886 -3.10614 -3.13266 0.00185 0.01254 -3.13614 3.13477 -0.00724 0.00006 3.14124 -0.00199 3.13952 3.14002 -0.00165 0.00225 -3.13926 -3.13901 0.00266 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000038 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.928284e-12 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 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 R146 R147 R148 1 1 2 3 4 5 6 7 7 8 9 10 11 11 12 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22 22 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 29 30 30 30 31 31 32 33 33 33 34 34 35 36 36 38 38 38 39 39 39 40 40 40 42 42 42 43 43 44 44 44 45 46 46 47 47 47 48 48 49 49 49 50 50 51 51 52 52 54 54 54 55 55 57 57 57 58 58 59 59 61 61 62 62 63 63 63 64 64 65 65 66 67 68 68 68 69 69 69 70 71 72 72 73 73 74 23 29 32 35 37 41 45 53 55 53 56 67 71 141 13 26 27 28 31 33 35 36 41 44 38 43 45 37 47 105 48 56 115 54 67 128 60 68 69 70 73 23 24 25 75 26 76 27 77 78 28 79 80 81 82 83 84 85 86 30 87 88 31 32 89 90 91 34 34 37 92 93 94 36 40 95 39 41 96 42 97 98 46 99 100 43 101 102 103 104 106 107 108 48 51 52 50 53 109 49 110 57 111 112 61 62 58 113 59 114 55 56 116 63 117 118 119 120 60 121 60 122 64 123 65 124 125 126 127 66 129 66 130 131 70 132 133 134 135 136 137 71 72 74 138 74 139 140 1.8535 1.8379 1.2207 1.2344 1.2338 1.23 1.2334 1.3511 1.4667 1.2106 1.2316 1.2512 1.3443 0.9944 1.0221 1.5156 1.5153 1.5176 1.4719 1.4718 1.3739 1.478 1.3788 1.4638 1.4686 1.4776 1.3645 1.3574 1.4556 1.0102 1.4682 1.3547 1.0118 1.4483 1.3468 1.014 1.3964 1.4592 1.4601 1.3457 1.33 1.5451 1.5446 1.5401 1.0919 1.5476 1.0901 1.5448 1.0931 1.0927 1.5459 1.0923 1.0932 1.0898 1.0904 1.0903 1.0906 1.0906 1.0903 1.55 1.0923 1.0934 1.5452 1.5244 1.0935 1.0941 1.0881 1.5168 1.5432 1.5367 1.0884 1.092 1.0974 1.5487 1.5593 1.0943 1.5542 1.549 1.0943 1.5441 1.0924 1.0925 1.5133 1.0876 1.0921 1.5345 1.0933 1.0923 1.0903 1.0974 1.0977 1.0913 1.0843 1.5423 1.4017 1.4006 1.527 1.534 1.097 1.5371 1.0959 1.5317 1.0945 1.0947 1.4001 1.3983 1.392 1.0878 1.3943 1.0871 1.5547 1.5469 1.0939 1.5187 1.0909 1.0924 1.0944 1.096 1.4143 1.0826 1.4147 1.0827 1.3953 1.0861 1.3963 1.0866 1.0924 1.0917 1.0931 1.3972 1.0859 1.3959 1.0858 1.0858 1.4893 1.0936 1.1011 1.0906 1.0906 1.1009 1.0936 1.4109 1.405 1.3856 1.0848 1.4049 1.0863 1.0848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 23 53 71 13 13 13 26 26 27 31 31 33 36 36 41 38 38 43 37 37 47 48 48 56 54 54 67 60 60 68 70 23 23 23 24 24 25 1 1 1 22 22 26 22 22 22 27 27 77 22 22 22 28 28 79 12 12 12 23 23 81 12 12 12 24 24 83 12 12 12 25 25 85 1 1 1 30 30 87 29 29 29 31 31 32 14 14 14 30 30 90 2 2 30 14 14 14 34 34 37 32 32 32 33 33 93 3 3 14 15 15 15 35 35 40 4 4 17 16 16 16 39 39 41 38 38 38 42 42 97 36 36 36 46 46 99 5 5 15 39 39 39 43 43 101 16 16 16 42 42 103 15 15 15 106 106 107 6 6 16 40 40 51 17 17 17 50 50 53 18 18 18 45 45 49 48 48 48 57 57 111 47 47 61 46 46 58 46 46 59 7 7 8 19 19 19 55 55 56 7 7 7 54 54 63 9 9 18 49 49 49 118 118 119 51 51 60 52 52 60 20 20 58 50 50 64 50 50 65 55 55 55 125 125 126 61 61 66 62 62 66 64 64 65 10 10 19 20 20 20 132 132 133 20 20 20 135 135 136 21 21 67 11 11 70 71 71 74 21 21 74 72 72 73 1 7 11 12 12 12 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 36 36 36 36 36 36 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 42 42 42 42 42 42 43 43 43 43 43 43 44 44 44 44 44 44 45 45 45 46 46 46 47 47 47 47 47 47 48 48 48 48 48 48 49 49 49 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 54 54 54 54 54 54 55 55 55 55 55 55 56 56 56 57 57 57 57 57 57 58 58 58 59 59 59 60 60 60 61 61 61 62 62 62 63 63 63 63 63 63 64 64 64 65 65 65 66 66 66 67 67 67 68 68 68 68 68 68 69 69 69 69 69 69 70 70 70 71 71 71 72 72 72 73 73 73 74 74 74 29 55 141 26 27 28 27 28 28 33 35 35 41 44 44 43 45 45 47 105 105 56 115 115 67 128 128 68 69 69 73 24 25 75 25 75 75 22 26 76 26 76 76 27 77 78 77 78 78 28 79 80 79 80 80 23 81 82 81 82 82 24 83 84 83 84 84 25 85 86 85 86 86 30 87 88 87 88 88 31 32 89 32 89 89 30 90 91 90 91 91 30 34 34 34 37 92 37 92 92 33 93 94 93 94 94 14 36 36 35 40 95 40 95 95 17 33 33 39 41 96 41 96 96 42 97 98 97 98 98 46 99 100 99 100 100 15 38 38 43 101 102 101 102 102 42 103 104 103 104 104 106 107 108 107 108 108 16 48 48 51 52 52 50 53 109 53 109 109 45 49 110 49 110 110 57 111 112 111 112 112 61 62 62 58 113 113 59 114 114 8 47 47 55 56 116 56 116 116 54 63 117 63 117 117 18 54 54 118 119 120 119 120 120 60 121 121 60 122 122 58 59 59 64 123 123 65 124 124 125 126 127 126 127 127 66 129 129 66 130 130 65 131 131 19 70 70 132 133 134 133 134 134 135 136 137 136 137 137 67 71 71 70 72 72 74 138 138 74 139 139 73 140 140 104.2224 116.1505 105.9529 108.2033 108.6392 108.5118 110.7182 110.297 110.3987 116.3367 125.6145 115.9279 120.5571 115.392 119.5173 112.2245 118.255 126.2519 120.846 119.0647 119.7116 120.6182 119.2165 119.8952 123.5047 119.6749 116.0452 118.2496 118.2238 115.9502 118.8974 107.8739 109.9669 109.6197 108.9403 109.5408 110.8425 113.6133 110.3135 106.4028 108.7127 108.4263 109.2724 109.6024 109.4635 110.5366 110.2197 109.5658 107.4276 109.2664 110.0852 110.3392 109.5837 110.3366 107.2077 108.7822 108.1518 106.3825 111.9769 112.5829 108.7236 108.249 106.9412 106.5142 113.18 112.9435 108.6294 108.5287 106.4005 106.8123 113.0043 113.1166 108.5826 115.6085 109.644 102.8333 112.8767 108.4865 106.5192 111.9776 111.3256 108.0296 110.5521 107.3544 107.3768 113.3308 108.4093 109.5824 108.1158 109.6093 107.6197 122.1024 122.3759 115.3915 110.1726 112.906 106.3494 108.6968 108.9881 109.6532 113.5394 109.3601 107.9536 110.8532 107.1349 107.7794 120.7247 118.879 120.1044 107.6397 112.9268 110.1929 105.3053 112.2421 108.4962 123.2823 120.928 115.6946 105.01 115.0571 109.3325 116.771 109.5313 100.9761 106.0239 108.8919 112.0541 110.4474 112.3199 107.0978 114.1069 107.3539 107.0831 108.9449 111.2381 107.8714 123.4306 116.71 119.6872 105.1799 111.4129 111.9449 110.3321 111.3013 106.7445 103.8626 111.3857 109.8679 112.0594 111.0178 108.6023 110.4655 111.5713 110.3544 108.4254 107.6181 108.285 121.3166 121.2109 117.4261 120.6624 122.4915 116.7958 113.405 113.6039 105.847 111.0845 107.8423 104.3292 109.1213 112.2656 105.4476 112.2988 109.0367 108.3992 113.5084 108.8027 106.8664 110.4103 109.4633 107.5674 121.0838 119.6735 119.2401 122.1808 119.3052 118.4999 121.9989 119.3673 118.6203 124.2057 113.1562 122.512 109.2615 114.9061 108.4491 115.2609 106.189 101.9619 107.2184 110.0079 106.2528 115.3862 107.4509 110.0894 122.8984 118.5854 118.4871 111.2159 110.508 111.0952 108.0372 108.2512 107.5979 121.027 118.4984 120.4677 121.1153 118.4074 120.4606 121.4465 121.6721 116.881 120.3247 120.1614 119.5128 120.4859 119.6932 119.8206 110.0524 109.485 111.0551 108.8496 108.4471 108.9081 120.1839 119.6862 120.1299 120.0492 119.7488 120.201 119.7161 120.1174 120.1661 123.0333 121.684 115.2813 110.8698 112.9717 108.8974 108.0924 107.4321 108.4023 108.8572 112.9033 110.9249 108.4102 107.3958 108.1747 117.3402 122.8999 119.7596 122.5549 119.7848 117.659 118.8746 119.1848 121.9406 122.2165 116.5476 121.2359 119.4524 120.5811 119.9665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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|-DE/DX = 0.0|-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 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 29 29 29 23 23 23 55 55 53 53 53 141 141 13 13 13 27 27 27 28 28 28 13 13 13 26 26 26 28 28 28 13 13 13 26 26 26 27 27 27 33 33 33 35 35 35 31 31 31 35 35 35 31 31 33 33 41 41 41 44 44 44 36 36 44 44 36 36 36 41 41 41 43 43 43 45 45 45 38 38 38 45 45 45 38 38 43 43 47 47 105 105 37 37 37 105 105 105 56 56 56 115 115 115 48 48 115 115 67 67 67 128 128 128 54 54 128 128 68 68 69 69 60 60 60 69 69 69 60 60 60 68 68 68 73 73 70 70 24 24 24 25 25 25 75 75 75 23 23 23 25 25 25 75 75 75 23 23 23 24 24 24 75 75 75 1 1 1 22 22 22 76 76 76 22 22 22 77 77 77 78 78 78 22 22 22 79 79 79 80 80 80 1 1 1 87 87 87 88 88 88 29 29 29 32 32 32 89 89 89 29 29 31 31 89 89 2 2 2 30 30 30 14 14 14 37 37 37 92 92 92 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110 18 49 110 58 113 58 113 59 114 59 114 61 62 61 62 61 62 7 8 7 8 7 8 57 111 112 57 111 112 57 111 112 118 119 120 118 119 120 118 119 120 64 123 64 123 65 124 65 124 60 121 60 121 60 122 60 122 7 63 117 7 63 117 7 63 117 9 18 9 18 9 18 125 126 127 125 126 127 125 126 127 20 59 20 59 20 58 20 58 66 129 66 129 66 130 66 130 65 131 65 131 64 131 64 131 21 71 21 71 11 72 11 72 74 138 74 138 73 140 73 140 72 140 72 -115.5095 122.1337 3.719 -82.2895 46.6739 159.688 -9.8382 166.1596 -140.2196 93.5875 -25.5507 -2.6061 177.8084 173.5941 51.7589 -64.8882 54.6415 -67.1938 176.1592 -67.8525 170.3123 53.6652 175.072 52.8156 -63.2 -66.2393 171.5044 55.4888 56.1954 -66.061 177.9234 173.9769 -64.1331 51.7127 55.6123 177.5023 -66.6518 -67.0691 54.8209 170.6668 -53.899 66.1305 -176.6751 143.4075 -96.563 20.6314 52.8266 -68.9075 170.7971 -142.7726 95.4932 -24.8021 155.5272 -30.7474 -7.2287 166.4967 158.6474 42.8468 -78.6581 -45.35 -161.1506 77.3444 17.2749 -157.7959 -137.7511 47.1781 -56.4338 64.251 -175.3172 99.8348 -139.4805 -19.0487 -9.5872 -139.3898 107.857 -170.4595 59.7379 -53.0153 23.7784 144.5809 -95.0361 -177.1939 -56.3913 63.9916 -0.8224 -178.3712 -158.7274 23.7238 10.2292 -166.2476 -176.8456 6.6776 85.1226 -146.7852 -32.9068 -87.7572 40.335 154.2134 -147.477 87.3605 -30.4786 38.4982 -86.6644 155.4966 -1.5232 176.4857 172.4612 -9.5299 148.9678 -79.6831 33.6324 -20.5395 110.8097 -135.8748 8.9774 -171.4455 178.834 -1.5889 165.1418 -15.1009 16.6924 -163.5503 60.9183 -60.5882 178.913 -149.928 88.5654 -31.9333 179.9863 59.5495 -62.0555 30.8244 -89.6124 148.7826 179.7013 -0.0967 -0.0227 179.9592 170.3605 -66.4022 52.2939 -70.9528 52.2845 170.9806 51.1474 174.3846 -66.9192 54.8711 175.8671 -65.9948 -64.4694 56.5266 174.6647 174.1344 -64.8695 53.2686 -64.4229 175.1879 57.0572 53.6063 -66.7829 175.0864 174.2057 53.8164 -64.3142 136.2703 -104.2521 18.6187 11.0757 130.5533 -106.5759 -107.0869 12.3907 135.2615 8.6306 126.9868 -109.0536 -111.9071 6.4492 130.4087 130.0824 -111.5614 12.3982 9.1398 -108.6227 127.4829 129.8356 12.0732 -111.8212 -112.3419 129.8956 6.0012 -161.091 74.5796 -43.0811 71.5464 -52.783 -170.4436 -46.259 -170.5884 71.7509 -77.2754 162.5281 45.4859 47.4839 -72.7126 170.2452 164.3132 44.1167 -72.9256 -96.5808 79.3617 138.2895 -45.768 21.4741 -162.5834 -136.4481 -12.0717 104.9338 47.6216 171.9981 -70.9965 -48.4263 -171.9914 70.6616 75.774 -47.7912 -165.1381 -164.7576 71.6772 -45.6697 68.2168 -115.2166 -54.3459 122.2207 -173.3981 3.1685 -60.5282 60.1908 178.0477 125.6312 -113.6498 4.2071 -175.3314 -54.5027 61.117 67.483 -171.6883 -56.0687 -52.8725 67.9563 -176.4241 -8.6 110.2454 -131.4658 120.1849 -120.9697 -2.6809 -125.9089 -7.0635 111.2253 -150.1197 25.276 86.0951 -98.5092 -32.5435 142.8522 22.6496 -96.8959 143.6555 -95.1643 145.2902 25.8416 145.3471 25.8016 -93.647 88.6598 -94.0031 -31.2794 146.0577 -150.0628 27.2742 -27.813 -148.1612 90.2093 92.4491 -27.8991 -149.5285 -149.2398 90.4119 -31.2175 -118.3147 6.8285 126.9866 59.2369 -175.62 -55.4618 177.331 -1.279 -0.1528 -178.7628 -177.4409 1.2028 -0.007 178.6367 44.7296 -135.8675 -84.6536 94.7494 161.5958 -19.0012 20.7919 -163.133 150.0695 -33.8554 -93.9915 82.0836 -165.2985 71.3448 -44.5297 71.3016 -52.0551 -167.9296 -49.2256 -172.5823 71.5432 -62.1159 177.8958 58.5372 60.356 -59.6323 -178.9909 178.5894 58.6011 -60.7575 179.322 -1.0622 -0.0835 179.5323 -179.2703 0.9101 0.1436 -179.6759 0.3779 -178.6721 178.9987 -0.0514 -0.0561 178.4639 -178.7096 -0.1895 34.6712 157.5968 -79.1926 -96.4886 26.437 149.6476 151.4481 -85.6262 37.5843 145.7822 -32.314 -85.8101 96.0938 28.7155 -149.3807 175.4642 -64.9335 55.3673 54.0318 173.6342 -66.065 -67.7714 51.831 172.1318 179.3489 -0.4195 -1.6198 178.6118 -179.5044 0.2635 2.0058 -178.2263 -0.0268 179.9614 -179.6451 0.3432 -0.0936 -179.7195 179.7258 0.0998 0.0778 179.8357 -179.9103 -0.1525 -0.018 -179.7757 179.6063 -0.1515 -178.1902 1.6145 2.2265 -177.9689 -179.488 0.1059 0.7187 -179.6874 179.6092 -0.4145 0.0036 179.9799 -0.1143 179.8812 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Gaussian 16 GINC-ENVY 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 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 0 954.6864000000014 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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 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 R146 R147 R148 1 1 2 3 4 5 6 7 7 8 9 10 11 11 12 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22 22 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 29 30 30 30 31 31 32 33 33 33 34 34 35 36 36 38 38 38 39 39 39 40 40 40 42 42 42 43 43 44 44 44 45 46 46 47 47 47 48 48 49 49 49 50 50 51 51 52 52 54 54 54 55 55 57 57 57 58 58 59 59 61 61 62 62 63 63 63 64 64 65 65 66 67 68 68 68 69 69 69 70 71 72 72 73 73 74 23 29 32 35 37 41 45 53 55 53 56 67 71 141 13 26 27 28 31 33 35 36 41 44 38 43 45 37 47 105 48 56 115 54 67 128 60 68 69 70 73 23 24 25 75 26 76 27 77 78 28 79 80 81 82 83 84 85 86 30 87 88 31 32 89 90 91 34 34 37 92 93 94 36 40 95 39 41 96 42 97 98 46 99 100 43 101 102 103 104 106 107 108 48 51 52 50 53 109 49 110 57 111 112 61 62 58 113 59 114 55 56 116 63 117 118 119 120 60 121 60 122 64 123 65 124 125 126 127 66 129 66 130 131 70 132 133 134 135 136 137 71 72 74 138 74 139 140 1.8535 1.8379 1.2207 1.2344 1.2338 1.23 1.2334 1.3511 1.4667 1.2106 1.2316 1.2512 1.3443 0.9944 1.0221 1.5156 1.5153 1.5176 1.4719 1.4718 1.3739 1.478 1.3788 1.4638 1.4686 1.4776 1.3645 1.3574 1.4556 1.0102 1.4682 1.3547 1.0118 1.4483 1.3468 1.014 1.3964 1.4592 1.4601 1.3457 1.33 1.5451 1.5446 1.5401 1.0919 1.5476 1.0901 1.5448 1.0931 1.0927 1.5459 1.0923 1.0932 1.0898 1.0904 1.0903 1.0906 1.0906 1.0903 1.55 1.0923 1.0934 1.5452 1.5244 1.0935 1.0941 1.0881 1.5168 1.5432 1.5367 1.0884 1.092 1.0974 1.5487 1.5593 1.0943 1.5542 1.549 1.0943 1.5441 1.0924 1.0925 1.5133 1.0876 1.0921 1.5345 1.0933 1.0923 1.0903 1.0974 1.0977 1.0913 1.0843 1.5423 1.4017 1.4006 1.527 1.534 1.097 1.5371 1.0959 1.5317 1.0945 1.0947 1.4001 1.3983 1.392 1.0878 1.3943 1.0871 1.5547 1.5469 1.0939 1.5187 1.0909 1.0924 1.0944 1.096 1.4143 1.0826 1.4147 1.0827 1.3953 1.0861 1.3963 1.0866 1.0924 1.0917 1.0931 1.3972 1.0859 1.3959 1.0858 1.0858 1.4893 1.0936 1.1011 1.0906 1.0906 1.1009 1.0936 1.4109 1.405 1.3856 1.0848 1.4049 1.0863 1.0848 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 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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 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 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 23 53 71 13 13 13 26 26 27 31 31 33 36 36 41 38 38 43 37 37 47 48 48 56 54 54 67 60 60 68 70 23 23 23 24 24 25 1 1 1 22 22 26 22 22 22 27 27 77 22 22 22 28 28 79 12 12 12 23 23 81 12 12 12 24 24 83 12 12 12 25 25 85 1 1 1 30 30 87 29 29 29 31 31 32 14 14 14 30 30 90 2 2 30 14 14 14 34 34 37 32 32 32 33 33 93 3 3 14 15 15 15 35 35 40 4 4 17 16 16 16 39 39 41 38 38 38 42 42 97 36 36 36 46 46 99 5 5 15 39 39 39 43 43 101 16 16 16 42 42 103 15 15 15 106 106 107 6 6 16 40 40 51 17 17 17 50 50 53 18 18 18 45 45 49 48 48 48 57 57 111 47 47 61 46 46 58 46 46 59 7 7 8 19 19 19 55 55 56 7 7 7 54 54 63 9 9 18 49 49 49 118 118 119 51 51 60 52 52 60 20 20 58 50 50 64 50 50 65 55 55 55 125 125 126 61 61 66 62 62 66 64 64 65 10 10 19 20 20 20 132 132 133 20 20 20 135 135 136 21 21 67 11 11 70 71 71 74 21 21 74 72 72 73 1 7 11 12 12 12 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 36 36 36 36 36 36 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 42 42 42 42 42 42 43 43 43 43 43 43 44 44 44 44 44 44 45 45 45 46 46 46 47 47 47 47 47 47 48 48 48 48 48 48 49 49 49 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 54 54 54 54 54 54 55 55 55 55 55 55 56 56 56 57 57 57 57 57 57 58 58 58 59 59 59 60 60 60 61 61 61 62 62 62 63 63 63 63 63 63 64 64 64 65 65 65 66 66 66 67 67 67 68 68 68 68 68 68 69 69 69 69 69 69 70 70 70 71 71 71 72 72 72 73 73 73 74 74 74 29 55 141 26 27 28 27 28 28 33 35 35 41 44 44 43 45 45 47 105 105 56 115 115 67 128 128 68 69 69 73 24 25 75 25 75 75 22 26 76 26 76 76 27 77 78 77 78 78 28 79 80 79 80 80 23 81 82 81 82 82 24 83 84 83 84 84 25 85 86 85 86 86 30 87 88 87 88 88 31 32 89 32 89 89 30 90 91 90 91 91 30 34 34 34 37 92 37 92 92 33 93 94 93 94 94 14 36 36 35 40 95 40 95 95 17 33 33 39 41 96 41 96 96 42 97 98 97 98 98 46 99 100 99 100 100 15 38 38 43 101 102 101 102 102 42 103 104 103 104 104 106 107 108 107 108 108 16 48 48 51 52 52 50 53 109 53 109 109 45 49 110 49 110 110 57 111 112 111 112 112 61 62 62 58 113 113 59 114 114 8 47 47 55 56 116 56 116 116 54 63 117 63 117 117 18 54 54 118 119 120 119 120 120 60 121 121 60 122 122 58 59 59 64 123 123 65 124 124 125 126 127 126 127 127 66 129 129 66 130 130 65 131 131 19 70 70 132 133 134 133 134 134 135 136 137 136 137 137 67 71 71 70 72 72 74 138 138 74 139 139 73 140 140 104.2224 116.1505 105.9529 108.2033 108.6392 108.5118 110.7182 110.297 110.3987 116.3367 125.6145 115.9279 120.5571 115.392 119.5173 112.2245 118.255 126.2519 120.846 119.0647 119.7116 120.6182 119.2165 119.8952 123.5047 119.6749 116.0452 118.2496 118.2238 115.9502 118.8974 107.8739 109.9669 109.6197 108.9403 109.5408 110.8425 113.6133 110.3135 106.4028 108.7127 108.4263 109.2724 109.6024 109.4635 110.5366 110.2197 109.5658 107.4276 109.2664 110.0852 110.3392 109.5837 110.3366 107.2077 108.7822 108.1518 106.3825 111.9769 112.5829 108.7236 108.249 106.9412 106.5142 113.18 112.9435 108.6294 108.5287 106.4005 106.8123 113.0043 113.1166 108.5826 115.6085 109.644 102.8333 112.8767 108.4865 106.5192 111.9776 111.3256 108.0296 110.5521 107.3544 107.3768 113.3308 108.4093 109.5824 108.1158 109.6093 107.6197 122.1024 122.3759 115.3915 110.1726 112.906 106.3494 108.6968 108.9881 109.6532 113.5394 109.3601 107.9536 110.8532 107.1349 107.7794 120.7247 118.879 120.1044 107.6397 112.9268 110.1929 105.3053 112.2421 108.4962 123.2823 120.928 115.6946 105.01 115.0571 109.3325 116.771 109.5313 100.9761 106.0239 108.8919 112.0541 110.4474 112.3199 107.0978 114.1069 107.3539 107.0831 108.9449 111.2381 107.8714 123.4306 116.71 119.6872 105.1799 111.4129 111.9449 110.3321 111.3013 106.7445 103.8626 111.3857 109.8679 112.0594 111.0178 108.6023 110.4655 111.5713 110.3544 108.4254 107.6181 108.285 121.3166 121.2109 117.4261 120.6624 122.4915 116.7958 113.405 113.6039 105.847 111.0845 107.8423 104.3292 109.1213 112.2656 105.4476 112.2988 109.0367 108.3992 113.5084 108.8027 106.8664 110.4103 109.4633 107.5674 121.0838 119.6735 119.2401 122.1808 119.3052 118.4999 121.9989 119.3673 118.6203 124.2057 113.1562 122.512 109.2615 114.9061 108.4491 115.2609 106.189 101.9619 107.2184 110.0079 106.2528 115.3862 107.4509 110.0894 122.8984 118.5854 118.4871 111.2159 110.508 111.0952 108.0372 108.2512 107.5979 121.027 118.4984 120.4677 121.1153 118.4074 120.4606 121.4465 121.6721 116.881 120.3247 120.1614 119.5128 120.4859 119.6932 119.8206 110.0524 109.485 111.0551 108.8496 108.4471 108.9081 120.1839 119.6862 120.1299 120.0492 119.7488 120.201 119.7161 120.1174 120.1661 123.0333 121.684 115.2813 110.8698 112.9717 108.8974 108.0924 107.4321 108.4023 108.8572 112.9033 110.9249 108.4102 107.3958 108.1747 117.3402 122.8999 119.7596 122.5549 119.7848 117.659 118.8746 119.1848 121.9406 122.2165 116.5476 121.2359 119.4524 120.5811 119.9665 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 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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 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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 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 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 29 29 29 23 23 23 55 55 53 53 53 141 141 13 13 13 27 27 27 28 28 28 13 13 13 26 26 26 28 28 28 13 13 13 26 26 26 27 27 27 33 33 33 35 35 35 31 31 31 35 35 35 31 31 33 33 41 41 41 44 44 44 36 36 44 44 36 36 36 41 41 41 43 43 43 45 45 45 38 38 38 45 45 45 38 38 43 43 47 47 105 105 37 37 37 105 105 105 56 56 56 115 115 115 48 48 115 115 67 67 67 128 128 128 54 54 128 128 68 68 69 69 60 60 60 69 69 69 60 60 60 68 68 68 73 73 70 70 24 24 24 25 25 25 75 75 75 23 23 23 25 25 25 75 75 75 23 23 23 24 24 24 75 75 75 1 1 1 22 22 22 76 76 76 22 22 22 77 77 77 78 78 78 22 22 22 79 79 79 80 80 80 1 1 1 87 87 87 88 88 88 29 29 29 32 32 32 89 89 89 29 29 31 31 89 89 2 2 2 30 30 30 14 14 14 37 37 37 92 92 92 14 14 34 34 92 92 3 3 3 14 14 14 15 15 15 35 35 35 95 95 95 16 16 16 41 41 41 96 96 96 16 16 39 39 96 96 38 38 38 97 97 97 98 98 98 36 36 99 99 100 100 39 39 39 101 101 101 102 102 102 6 6 6 16 16 16 40 40 52 52 40 40 51 51 17 17 53 53 109 109 17 17 50 50 109 109 18 18 18 45 45 45 110 110 110 48 48 48 111 111 111 112 112 112 47 47 62 62 47 47 61 61 46 46 113 113 46 46 114 114 19 19 19 56 56 56 116 116 116 19 19 55 55 116 116 7 7 7 54 54 54 117 117 117 51 51 121 121 52 52 122 122 50 50 123 123 50 50 124 124 61 61 129 129 62 62 130 130 10 10 19 19 21 21 67 67 11 11 70 70 71 71 138 138 21 21 139 139 1 1 1 1 1 1 7 7 7 7 7 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 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 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 46 46 46 46 46 46 46 46 47 47 47 47 47 47 47 47 47 47 47 47 48 48 48 48 48 48 48 48 48 49 49 49 49 49 49 49 49 49 50 50 50 50 50 50 50 50 51 51 51 51 52 52 52 52 54 54 54 54 54 54 54 54 54 54 54 54 54 54 54 55 55 55 55 55 55 55 55 55 58 58 58 58 59 59 59 59 61 61 61 61 62 62 62 62 64 64 64 64 65 65 65 65 67 67 67 67 70 70 70 70 71 71 71 71 72 72 72 72 73 73 73 73 23 23 23 29 29 29 53 53 55 55 55 71 71 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 33 33 33 33 33 33 35 35 35 35 36 36 36 36 36 36 41 41 41 41 44 44 44 44 44 44 38 38 38 38 38 38 43 43 43 43 43 43 45 45 45 45 37 37 37 37 47 47 47 47 47 47 48 48 48 48 48 48 56 56 56 56 54 54 54 54 54 54 67 67 67 67 60 60 60 60 68 68 68 68 68 68 69 69 69 69 69 69 70 70 73 73 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 36 36 36 36 36 36 40 40 40 40 40 40 40 40 40 39 39 39 39 39 39 39 39 39 41 41 41 41 41 41 42 42 42 42 42 42 42 42 42 46 46 46 46 46 46 43 43 43 43 43 43 43 43 43 48 48 48 48 48 48 51 51 51 51 52 52 52 52 50 50 50 50 50 50 53 53 53 53 53 53 49 49 49 49 49 49 49 49 49 57 57 57 57 57 57 57 57 57 61 61 61 61 62 62 62 62 58 58 58 58 59 59 59 59 55 55 55 55 55 55 55 55 55 56 56 56 56 56 56 63 63 63 63 63 63 63 63 63 60 60 60 60 60 60 60 60 64 64 64 64 65 65 65 65 66 66 66 66 66 66 66 66 70 70 70 70 71 71 71 71 72 72 72 72 74 74 74 74 74 74 74 74 22 26 76 30 87 88 8 47 54 63 117 70 72 23 81 82 23 81 82 23 81 82 24 83 84 24 83 84 24 83 84 25 85 86 25 85 86 25 85 86 30 90 91 30 90 91 34 37 92 34 37 92 3 36 3 36 35 40 95 35 40 95 5 38 5 38 106 107 108 106 107 108 39 41 96 39 41 96 42 103 104 42 103 104 6 48 6 48 4 33 4 33 50 53 109 50 53 109 45 49 110 45 49 110 9 54 9 54 55 56 116 55 56 116 10 70 10 70 58 59 58 59 132 133 134 132 133 134 135 136 137 135 136 137 67 71 74 139 1 26 76 1 26 76 1 26 76 27 77 78 27 77 78 27 77 78 28 79 80 28 79 80 28 79 80 12 81 82 12 81 82 12 81 82 12 83 84 12 83 84 12 83 84 12 85 86 12 85 86 12 85 86 31 32 89 31 32 89 31 32 89 14 90 91 14 90 91 14 90 91 2 34 2 34 2 34 33 93 94 33 93 94 32 93 94 32 93 94 32 93 94 4 17 4 17 4 17 15 40 95 15 40 95 46 99 100 46 99 100 46 99 100 42 97 98 42 97 98 42 97 98 5 15 5 15 5 15 43 101 102 43 101 102 43 101 102 51 52 51 52 51 52 16 103 104 16 103 104 16 103 104 18 49 110 18 49 110 58 113 58 113 59 114 59 114 61 62 61 62 61 62 7 8 7 8 7 8 57 111 112 57 111 112 57 111 112 118 119 120 118 119 120 118 119 120 64 123 64 123 65 124 65 124 60 121 60 121 60 122 60 122 7 63 117 7 63 117 7 63 117 9 18 9 18 9 18 125 126 127 125 126 127 125 126 127 20 59 20 59 20 58 20 58 66 129 66 129 66 130 66 130 65 131 65 131 64 131 64 131 21 71 21 71 11 72 11 72 74 138 74 138 73 140 73 140 72 140 72 140 -115.5095 122.1337 3.719 -82.2895 46.6739 159.688 -9.8382 166.1596 -140.2196 93.5875 -25.5507 -2.6061 177.8084 173.5941 51.7589 -64.8882 54.6415 -67.1938 176.1592 -67.8525 170.3123 53.6652 175.072 52.8156 -63.2 -66.2393 171.5044 55.4888 56.1954 -66.061 177.9234 173.9769 -64.1331 51.7127 55.6123 177.5023 -66.6518 -67.0691 54.8209 170.6668 -53.899 66.1305 -176.6751 143.4075 -96.563 20.6314 52.8266 -68.9075 170.7971 -142.7726 95.4932 -24.8021 155.5272 -30.7474 -7.2287 166.4967 158.6474 42.8468 -78.6581 -45.35 -161.1506 77.3444 17.2749 -157.7959 -137.7511 47.1781 -56.4338 64.251 -175.3172 99.8348 -139.4805 -19.0487 -9.5872 -139.3898 107.857 -170.4595 59.7379 -53.0153 23.7784 144.5809 -95.0361 -177.1939 -56.3913 63.9916 -0.8224 -178.3712 -158.7274 23.7238 10.2292 -166.2476 -176.8456 6.6776 85.1226 -146.7852 -32.9068 -87.7572 40.335 154.2134 -147.477 87.3605 -30.4786 38.4982 -86.6644 155.4966 -1.5232 176.4857 172.4612 -9.5299 148.9678 -79.6831 33.6324 -20.5395 110.8097 -135.8748 8.9774 -171.4455 178.834 -1.5889 165.1418 -15.1009 16.6924 -163.5503 60.9183 -60.5882 178.913 -149.928 88.5654 -31.9333 179.9863 59.5495 -62.0555 30.8244 -89.6124 148.7826 179.7013 -0.0967 -0.0227 179.9592 170.3605 -66.4022 52.2939 -70.9528 52.2845 170.9806 51.1474 174.3846 -66.9192 54.8711 175.8671 -65.9948 -64.4694 56.5266 174.6647 174.1344 -64.8695 53.2686 -64.4229 175.1879 57.0572 53.6063 -66.7829 175.0864 174.2057 53.8164 -64.3142 136.2703 -104.2521 18.6187 11.0757 130.5533 -106.5759 -107.0869 12.3907 135.2615 8.6306 126.9868 -109.0536 -111.9071 6.4492 130.4087 130.0824 -111.5614 12.3982 9.1398 -108.6227 127.4829 129.8356 12.0732 -111.8212 -112.3419 129.8956 6.0012 -161.091 74.5796 -43.0811 71.5464 -52.783 -170.4436 -46.259 -170.5884 71.7509 -77.2754 162.5281 45.4859 47.4839 -72.7126 170.2452 164.3132 44.1167 -72.9256 -96.5808 79.3617 138.2895 -45.768 21.4741 -162.5834 -136.4481 -12.0717 104.9338 47.6216 171.9981 -70.9965 -48.4263 -171.9914 70.6616 75.774 -47.7912 -165.1381 -164.7576 71.6772 -45.6697 68.2168 -115.2166 -54.3459 122.2207 -173.3981 3.1685 -60.5282 60.1908 178.0477 125.6312 -113.6498 4.2071 -175.3314 -54.5027 61.117 67.483 -171.6883 -56.0687 -52.8725 67.9563 -176.4241 -8.6 110.2454 -131.4658 120.1849 -120.9697 -2.6809 -125.9089 -7.0635 111.2253 -150.1197 25.276 86.0951 -98.5092 -32.5435 142.8522 22.6496 -96.8959 143.6555 -95.1643 145.2902 25.8416 145.3471 25.8016 -93.647 88.6598 -94.0031 -31.2794 146.0577 -150.0628 27.2742 -27.813 -148.1612 90.2093 92.4491 -27.8991 -149.5285 -149.2398 90.4119 -31.2175 -118.3147 6.8285 126.9866 59.2369 -175.62 -55.4618 177.331 -1.279 -0.1528 -178.7628 -177.4409 1.2028 -0.007 178.6367 44.7296 -135.8675 -84.6536 94.7494 161.5958 -19.0012 20.7919 -163.133 150.0695 -33.8554 -93.9915 82.0836 -165.2985 71.3448 -44.5297 71.3016 -52.0551 -167.9296 -49.2256 -172.5823 71.5432 -62.1159 177.8958 58.5372 60.356 -59.6323 -178.9909 178.5894 58.6011 -60.7575 179.322 -1.0622 -0.0835 179.5323 -179.2703 0.9101 0.1436 -179.6759 0.3779 -178.6721 178.9987 -0.0514 -0.0561 178.4639 -178.7096 -0.1895 34.6712 157.5968 -79.1926 -96.4886 26.437 149.6476 151.4481 -85.6262 37.5843 145.7822 -32.314 -85.8101 96.0938 28.7155 -149.3807 175.4642 -64.9335 55.3673 54.0318 173.6342 -66.065 -67.7714 51.831 172.1318 179.3489 -0.4195 -1.6198 178.6118 -179.5044 0.2635 2.0058 -178.2263 -0.0268 179.9614 -179.6451 0.3432 -0.0936 -179.7195 179.7258 0.0998 0.0778 179.8357 -179.9103 -0.1525 -0.018 -179.7757 179.6063 -0.1515 -178.1902 1.6145 2.2265 -177.9689 -179.488 0.1059 0.7187 -179.6874 179.6092 -0.4145 0.0036 179.9799 -0.1143 179.8812 179.9101 -0.0944 0.1291 -179.8664 -179.852 0.1525 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|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. 0.00074 0.00083 0.00086 0.00121 0.00128 0.00173 0.00196 0.00199 0.00207 0.00223 0.00226 0.00262 0.00280 0.00311 0.00334 0.00369 0.00383 0.00409 0.00413 0.00443 0.00453 0.00486 0.00506 0.00530 0.00563 0.00621 0.00655 0.00685 0.00705 0.00814 0.00895 0.01035 0.01067 0.01161 0.01297 0.01353 0.01396 0.01537 0.01576 0.01661 0.01732 0.01734 0.01771 0.01804 0.01832 0.01905 0.01911 0.01981 0.02005 0.02040 0.02056 0.02081 0.02176 0.02207 0.02237 0.02278 0.02341 0.02359 0.02370 0.02392 0.02510 0.02524 0.02560 0.02605 0.02639 0.02651 0.02693 0.02713 0.02812 0.02826 0.02843 0.02859 0.02915 0.03031 0.03192 0.03275 0.03417 0.03499 0.03519 0.03571 0.03775 0.03827 0.03900 0.03921 0.03947 0.03956 0.03971 0.03983 0.03988 0.04022 0.04049 0.04086 0.04106 0.04183 0.04188 0.04212 0.04256 0.04288 0.04331 0.04399 0.04411 0.04471 0.04484 0.04500 0.04536 0.04578 0.04619 0.04634 0.04642 0.04666 0.04716 0.04774 0.04823 0.04841 0.04896 0.04926 0.05008 0.05029 0.05118 0.05156 0.05194 0.05363 0.05406 0.05509 0.05626 0.05655 0.05726 0.05832 0.06000 0.06015 0.06095 0.06156 0.06168 0.06222 0.06268 0.06271 0.06315 0.06354 0.06409 0.06419 0.06467 0.06478 0.06604 0.06734 0.06778 0.06860 0.06893 0.06937 0.06963 0.07142 0.07186 0.07274 0.07379 0.07535 0.07599 0.07671 0.07807 0.07972 0.08112 0.08209 0.08252 0.08382 0.08526 0.08691 0.08845 0.09279 0.09400 0.09639 0.09719 0.09897 0.09924 0.09985 0.10236 0.10545 0.10576 0.10610 0.10887 0.10904 0.11217 0.11506 0.11525 0.11546 0.11835 0.11852 0.11886 0.12017 0.12027 0.12252 0.12350 0.12416 0.12494 0.12524 0.12577 0.12615 0.12741 0.12875 0.12907 0.12960 0.12964 0.13206 0.13357 0.13768 0.14345 0.14892 0.15501 0.15771 0.15966 0.16177 0.16261 0.16789 0.16849 0.17032 0.17118 0.17579 0.17628 0.17861 0.18089 0.18133 0.18172 0.18293 0.18373 0.18480 0.18637 0.18699 0.18819 0.18931 0.19078 0.19115 0.19284 0.19393 0.19423 0.19493 0.19668 0.19718 0.19874 0.19991 0.20110 0.20188 0.20339 0.20405 0.20510 0.20592 0.20746 0.20767 0.20815 0.20877 0.20955 0.21221 0.21375 0.21566 0.21799 0.21836 0.22092 0.22207 0.22246 0.22412 0.22540 0.22649 0.22768 0.22866 0.23035 0.23182 0.23405 0.23488 0.23605 0.24178 0.24358 0.24837 0.25112 0.25217 0.25369 0.25517 0.25535 0.25651 0.26219 0.26377 0.26644 0.26930 0.27311 0.27441 0.27725 0.27741 0.28188 0.28261 0.28425 0.28824 0.29143 0.29379 0.29516 0.29606 0.29808 0.30061 0.30296 0.30630 0.31041 0.31091 0.31299 0.31676 0.31736 0.31873 0.31963 0.32275 0.32639 0.32764 0.33009 0.33157 0.33161 0.33299 0.33372 0.33441 0.33461 0.33540 0.33608 0.33680 0.33714 0.33810 0.33825 0.33899 0.33908 0.33968 0.34020 0.34053 0.34111 0.34156 0.34212 0.34324 0.34330 0.34449 0.34489 0.34500 0.34526 0.34545 0.34568 0.34572 0.34619 0.34636 0.34659 0.34666 0.34672 0.34688 0.34706 0.34792 0.34841 0.34913 0.35060 0.35121 0.35131 0.35185 0.35194 0.35194 0.35293 0.35330 0.35379 0.35450 0.35680 0.35738 0.35763 0.35856 0.35906 0.35914 0.36004 0.36050 0.36092 0.36167 0.36257 0.36260 0.36329 0.36591 0.36673 0.36906 0.37199 0.37393 0.38140 0.38184 0.39277 0.40119 0.41628 0.41869 0.41978 0.43231 0.43388 0.43629 0.44085 0.44890 0.45078 0.45440 0.45638 0.45923 0.46032 0.46151 0.46289 0.47124 0.47161 0.47258 0.47376 0.47878 0.48364 0.49037 0.49400 0.50105 0.51045 0.51061 0.51202 0.51903 0.55014 0.56048 0.61417 0.71685 0.75728 0.77776 0.78709 0.79030 0.79410 0.80179 0.83307 0.87839 1.05250 Angle between quadratic step and forces= 76.79 degrees. 1 2 0.00001849 0.00000001 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 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 R146 R147 R148 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 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 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 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397 D398 D399 D400 D401 D402 D403 D404 D405 D406 D407 D408 D409 D410 D411 D412 D413 D414 D415 D416 D417 D418 D419 3.50263 3.47311 2.30678 2.33270 2.33153 2.32430 2.33084 2.55329 2.77163 2.28764 2.32731 2.36447 2.54044 1.87909 1.93151 2.86400 2.86347 2.86792 2.78140 2.78135 2.59621 2.79298 2.60557 2.76618 2.77516 2.79233 2.57850 2.56506 2.75065 1.90906 2.77441 2.55997 1.91197 2.73696 2.54513 1.91619 2.63882 2.75754 2.75922 2.54301 2.51334 2.91976 2.91891 2.91031 2.06342 2.92463 2.06002 2.91922 2.06569 2.06482 2.92141 2.06422 2.06593 2.05934 2.06065 2.06044 2.06088 2.06090 2.06040 2.92899 2.06414 2.06618 2.92009 2.88062 2.06649 2.06753 2.05613 2.86640 2.91614 2.90388 2.05674 2.06360 2.07369 2.92668 2.94666 2.06791 2.93698 2.92726 2.06796 2.91789 2.06437 2.06454 2.85964 2.05528 2.06385 2.89984 2.06607 2.06415 2.06038 2.07377 2.07437 2.06230 2.04912 2.91457 2.64890 2.64682 2.88559 2.89892 2.07305 2.90477 2.07089 2.89448 2.06824 2.06874 2.64581 2.64244 2.63056 2.05556 2.63493 2.05434 2.93791 2.92319 2.06710 2.86993 2.06150 2.06438 2.06810 2.07119 2.67258 2.04589 2.67333 2.04608 2.63670 2.05250 2.63858 2.05329 2.06434 2.06304 2.06567 2.64031 2.05196 2.63785 2.05193 2.05188 2.81444 2.06665 2.08076 2.06098 2.06098 2.08035 2.06659 2.66619 2.65511 2.61835 2.04999 2.65486 2.05283 2.05003 1.81902 2.02721 1.84923 1.88850 1.89611 1.89389 1.93240 1.92505 1.92682 2.03046 2.19239 2.02332 2.10412 2.01397 2.08597 1.95869 2.06394 2.20351 2.10916 2.07807 2.08936 2.10518 2.08072 2.09257 2.15556 2.08872 2.02537 2.06385 2.06339 2.02371 2.07515 1.88276 1.91928 1.91322 1.90137 1.91185 1.93457 1.98293 1.92533 1.85708 1.89739 1.89240 1.90716 1.91292 1.91050 1.92923 1.92370 1.91228 1.87496 1.90706 1.92135 1.92578 1.91260 1.92574 1.87113 1.89861 1.88760 1.85672 1.95437 1.96494 1.89758 1.88930 1.86648 1.85902 1.97536 1.97124 1.89594 1.89418 1.85704 1.86423 1.97230 1.97426 1.89512 2.01775 1.91365 1.79478 1.97007 1.89345 1.85911 1.95438 1.94300 1.88547 1.92950 1.87369 1.87408 1.97800 1.89210 1.91257 1.88698 1.91304 1.87832 2.13109 2.13586 2.01396 1.92287 1.97058 1.85615 1.89712 1.90220 1.91381 1.98164 1.90869 1.88415 1.93475 1.86986 1.88111 2.10704 2.07483 2.09622 1.87867 1.97095 1.92323 1.83792 1.95899 1.89362 2.15168 2.11059 2.01925 1.83277 2.00813 1.90821 2.03804 1.91168 1.76236 1.85047 1.90052 1.95571 1.92767 1.96035 1.86921 1.99154 1.87368 1.86895 1.90145 1.94147 1.88271 2.15427 2.03697 2.08894 1.83574 1.94452 1.95381 1.92566 1.94257 1.86304 1.81274 1.94405 1.91756 1.95581 1.93763 1.89547 1.92799 1.94729 1.92605 1.89238 1.87829 1.88993 2.11737 2.11553 2.04947 2.10596 2.13788 2.03847 1.97929 1.98276 1.84738 1.93879 1.88220 1.82089 1.90453 1.95940 1.84041 1.95998 1.90305 1.89192 1.98110 1.89897 1.86517 1.92702 1.91049 1.87740 2.11331 2.08870 2.08113 2.13246 2.08227 2.06821 2.12928 2.08335 2.07032 2.16780 1.97495 2.13824 1.90697 2.00549 1.89279 2.01168 1.85335 1.77957 1.87131 1.92000 1.85446 2.01387 1.87537 1.92142 2.14498 2.06971 2.06799 1.94108 1.92873 1.93898 1.88561 1.88934 1.87794 2.11232 2.06819 2.10256 2.11386 2.06660 2.10243 2.11964 2.12358 2.03996 2.10006 2.09721 2.08589 2.10288 2.08904 2.09126 1.92078 1.91087 1.93828 1.89978 1.89276 1.90080 2.09760 2.08892 2.09666 2.09525 2.09001 2.09790 2.08944 2.09644 2.09729 2.14734 2.12379 2.01204 1.93504 1.97173 1.90062 1.88657 1.87504 1.89198 1.89992 1.97053 1.93600 1.89211 1.87441 1.88800 2.04797 2.14501 2.09020 2.13899 2.09064 2.05354 2.07475 2.08017 2.12826 2.13308 2.03414 2.11596 2.08484 2.10454 2.09381 -2.01602 2.13164 0.06491 -1.43622 0.81461 2.78708 -0.17171 2.90003 -2.44729 1.63341 -0.44594 -0.04549 3.10334 3.02979 0.90336 -1.13251 0.95367 -1.17275 3.07456 -1.18425 2.97251 0.93664 3.05558 0.92181 -1.10305 -1.15609 2.99332 0.96846 0.98079 -1.15298 3.10535 3.03647 -1.11933 0.90256 0.97062 3.09800 -1.16329 -1.17058 0.95681 2.97870 -0.94071 1.15420 -3.08356 2.50293 -1.68534 0.36009 0.92200 -1.20266 2.98097 -2.49185 1.66667 -0.43288 2.71446 -0.53664 -0.12616 2.90592 2.76892 0.74782 -1.37284 -0.79151 -2.81261 1.34991 0.30150 -2.75406 -2.40421 0.82341 -0.98496 1.12139 -3.05986 1.74245 -2.43439 -0.33246 -0.16733 -2.43281 1.88246 -2.97508 1.04262 -0.92529 0.41501 2.52341 -1.65869 -3.09262 -0.98421 1.11686 -0.01435 -3.11316 -2.77031 0.41406 0.17853 -2.90157 -3.08654 0.11655 1.48567 -2.56189 -0.57433 -1.53165 0.70398 2.69153 -2.57396 1.52473 -0.53195 0.67192 -1.51258 2.71393 -0.02658 3.08026 3.01002 -0.16633 2.59998 -1.39073 0.58700 -0.35848 1.93399 -2.37146 0.15668 -2.99229 3.12124 -0.02773 2.88227 -0.26356 0.29134 -2.85449 1.06323 -1.05746 3.12262 -2.61674 1.54576 -0.55734 3.14135 1.03933 -1.08307 0.53799 -1.56403 2.59675 3.13638 -0.00169 -0.00040 3.14088 2.97335 -1.15894 0.91270 -1.23836 0.91254 2.98417 0.89269 3.04359 -1.16796 0.95768 3.06946 -1.15183 -1.12520 0.98658 3.04847 3.03922 -1.13219 0.92971 -1.12439 3.05761 0.99584 0.93561 -1.16558 3.05583 3.04046 0.93927 -1.12249 2.37836 -1.81954 0.32496 0.19331 2.27859 -1.86010 -1.86902 0.21626 2.36076 0.15063 2.21634 -1.90334 -1.95315 0.11256 2.27606 2.27037 -1.94711 0.21639 0.15952 -1.89582 2.22500 2.26606 0.21072 -1.95165 -1.96074 2.26711 0.10474 -2.81157 1.30166 -0.75191 1.24872 -0.92124 -2.97480 -0.80737 -2.97733 1.25229 -1.34871 2.83665 0.79388 0.82875 -1.26907 2.97134 2.86781 0.76998 -1.27279 -1.68565 1.38512 2.41361 -0.79880 0.37479 -2.83762 -2.38147 -0.21069 1.83144 0.83115 3.00193 -1.23912 -0.84520 -3.00182 1.23328 1.32251 -0.83411 -2.88220 -2.87556 1.25100 -0.79709 1.19061 -2.01091 -0.94851 2.13315 -3.02637 0.05530 -1.05642 1.05053 3.10752 2.19268 -1.98356 0.07343 -3.06011 -0.95125 1.06669 1.17780 -2.99653 -0.97858 -0.92280 1.18606 -3.07918 -0.15010 1.92414 -2.29451 2.09762 -2.11132 -0.04679 -2.19752 -0.12328 1.94125 -2.62008 0.44115 1.50264 -1.71931 -0.56799 2.49324 0.39531 -1.69115 2.50726 -1.66093 2.53579 0.45102 2.53679 0.45032 -1.63445 1.54741 -1.64066 -0.54593 2.54919 -2.61909 0.47603 -0.48543 -2.58590 1.57445 1.61354 -0.48693 -2.60977 -2.60473 1.57799 -0.54485 -2.06498 0.11918 2.21633 1.03388 -3.06515 -0.96799 3.09501 -0.02232 -0.00267 -3.12000 -3.09693 0.02099 -0.00012 3.11780 0.78068 -2.37133 -1.47748 1.65369 2.82038 -0.33163 0.36289 -2.84721 2.61921 -0.59089 -1.64046 1.43263 -2.88500 1.24520 -0.77719 1.24445 -0.90853 -2.93092 -0.85915 -3.01213 1.24866 -1.08413 3.10487 1.02167 1.05341 -1.04078 -3.12398 3.11697 1.02278 -1.06042 3.12976 -0.01854 -0.00146 3.13343 -3.12886 0.01588 0.00251 -3.13594 0.00660 -3.11842 3.12412 -0.00090 -0.00098 3.11478 -3.11907 -0.00331 0.60513 2.75058 -1.38217 -1.68404 0.46141 2.61184 2.64327 -1.49446 0.65597 2.54438 -0.56399 -1.49767 1.67715 0.50118 -2.60718 3.06243 -1.13330 0.96634 0.94303 3.03049 -1.15305 -1.18283 0.90462 3.00427 3.13023 -0.00732 -0.02827 3.11736 -3.13294 0.00460 0.03501 -3.11064 -0.00047 3.14092 -3.13540 0.00599 -0.00163 -3.13670 3.13681 0.00174 0.00136 3.13873 -3.14003 -0.00266 -0.00031 -3.13768 3.13472 -0.00264 -3.11001 0.02818 0.03886 -3.10614 -3.13266 0.00185 0.01254 -3.13614 3.13477 -0.00723 0.00006 3.14124 -0.00199 3.13952 3.14002 -0.00165 0.00225 -3.13926 -3.13901 0.00266 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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0.60513 2.75059 -1.38217 -1.68404 0.46142 2.61185 2.64327 -1.49446 0.65597 2.54439 -0.56398 -1.49766 1.67716 0.50119 -2.60717 3.06243 -1.13330 0.96634 0.94303 3.03049 -1.15305 -1.18283 0.90462 3.00427 3.13023 -0.00732 -0.02827 3.11736 -3.13294 0.00460 0.03501 -3.11064 -0.00047 3.14092 -3.13540 0.00599 -0.00163 -3.13670 3.13681 0.00174 0.00136 3.13873 -3.14003 -0.00266 -0.00031 -3.13768 3.13472 -0.00264 -3.11000 0.02818 0.03886 -3.10614 -3.13266 0.00185 0.01254 -3.13614 3.13477 -0.00723 0.00006 3.14124 -0.00200 3.13952 3.14002 -0.00165 0.00225 -3.13926 -3.13901 0.00266 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000170 0.000018 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -2.189281e-11 6-31G(d,p) (6D, 7F) 141 141 141 1.00e+00 60 T 0.0382864 0.0208012 0.0173851 1 -3703.86215956 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111111111 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 426 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 426 vectors produced by pass 0 Test12= 3.17D-13 1.00D-09 XBig12= 6.55D+02 8.22D+00. AX will form 48 AO Fock derivatives at one time. 426 vectors produced by pass 1 Test12= 3.17D-13 1.00D-09 XBig12= 1.23D+02 1.59D+00. 425 vectors produced by pass 2 Test12= 3.17D-13 1.00D-09 XBig12= 8.68D-01 8.36D-02. 423 vectors produced by pass 3 Test12= 3.17D-13 1.00D-09 XBig12= 3.47D-03 2.72D-03. 423 vectors produced by pass 4 Test12= 3.17D-13 1.00D-09 XBig12= 6.58D-06 1.17D-04. 278 vectors produced by pass 5 Test12= 3.17D-13 1.00D-09 XBig12= 6.40D-09 3.36D-06. 29 vectors produced by pass 6 Test12= 3.17D-13 1.00D-09 XBig12= 6.78D-12 1.58D-07. 3 vectors produced by pass 7 Test12= 3.17D-13 1.00D-09 XBig12= 8.13D-15 6.89D-09. InvSVY: IOpt=1 It= 1 EMax= 8.75D-15 Solved reduced A of dimension 2433 with 426 vectors. Isotropic polarizability for W= 0.000000 854.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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0.80377 0.80466 0.80697 0.80774 0.81164 0.81340 0.81369 0.81655 0.81783 0.82007 0.82354 0.82519 0.82668 0.82738 0.82848 0.82963 0.83536 0.83667 0.83777 0.83985 0.84138 0.84309 0.84410 0.84494 0.84787 0.85230 0.85493 0.85565 0.85754 0.85866 0.86181 0.86377 0.86544 0.86729 0.86865 0.86993 0.87257 0.87485 0.87633 0.87986 0.88007 0.88589 0.88807 0.88845 0.89052 0.89188 0.89322 0.89678 0.89900 0.90108 0.90133 0.90306 0.90832 0.90942 0.91041 0.91296 0.91390 0.91622 0.92197 0.92434 0.92560 0.92870 0.93154 0.93227 0.93527 0.93748 0.93836 0.93921 0.94012 0.94403 0.94599 0.94795 0.95264 0.95440 0.95562 0.95883 0.96089 0.96291 0.96600 0.96697 0.97188 0.97316 0.97580 0.97604 0.97876 0.98509 0.98571 0.99177 0.99354 0.99616 0.99866 1.00349 1.00564 1.00908 1.01491 1.01657 1.01873 1.02138 1.02309 1.02371 1.02701 1.03106 1.03415 1.03920 1.04298 1.04321 1.04664 1.05387 1.05677 1.06287 1.06572 1.07087 1.07344 1.07456 1.07929 1.08343 1.08629 1.08907 1.09274 1.09613 1.10123 1.10655 1.11005 1.11634 1.11938 1.12119 1.12466 1.13143 1.13246 1.13621 1.14195 1.14542 1.14578 1.15027 1.15376 1.15534 1.16086 1.16448 1.16535 1.17009 1.17792 1.18035 1.18248 1.18919 1.19167 1.19463 1.19908 1.20119 1.20432 1.20617 1.21193 1.21606 1.21793 1.22194 1.22561 1.23061 1.23462 1.24040 1.24381 1.24687 1.25068 1.25528 1.25976 1.26592 1.26942 1.27295 1.27611 1.28558 1.28987 1.29901 1.30010 1.31086 1.31674 1.31983 1.32297 1.33165 1.33507 1.33546 1.34065 1.34333 1.35165 1.35757 1.36113 1.36632 1.37020 1.37086 1.37680 1.37988 1.38028 1.38981 1.39070 1.39300 1.39428 1.39698 1.39895 1.40277 1.40650 1.41017 1.41290 1.41523 1.41700 1.41883 1.42366 1.42404 1.43144 1.43392 1.43656 1.43883 1.44443 1.44641 1.44975 1.45198 1.45711 1.46053 1.46735 1.47188 1.47832 1.48272 1.48738 1.48786 1.49172 1.49493 1.49902 1.50424 1.51535 1.52062 1.52451 1.52669 1.53582 1.54258 1.54467 1.54884 1.54993 1.55593 1.55778 1.55870 1.56189 1.56910 1.57325 1.57925 1.58455 1.59150 1.59712 1.59869 1.60398 1.60738 1.61329 1.62052 1.62612 1.63532 1.63866 1.64269 1.64675 1.65136 1.65625 1.66595 1.67031 1.67158 1.68258 1.68789 1.69058 1.69276 1.69766 1.69967 1.70218 1.70697 1.71242 1.71430 1.71786 1.72245 1.72961 1.73237 1.73753 1.73915 1.74130 1.74306 1.74475 1.74645 1.75023 1.75241 1.75350 1.75722 1.76003 1.76319 1.76814 1.77398 1.77465 1.77502 1.77533 1.78115 1.78278 1.78470 1.79034 1.79258 1.79479 1.79747 1.80224 1.80298 1.80590 1.80952 1.81072 1.81218 1.81497 1.81896 1.82026 1.82241 1.82492 1.82805 1.83071 1.83173 1.83345 1.83703 1.83839 1.84192 1.84320 1.84519 1.84790 1.85152 1.85522 1.85655 1.85815 1.86001 1.86144 1.86281 1.86686 1.87049 1.87360 1.87654 1.88024 1.88172 1.88186 1.88590 1.88674 1.88937 1.89101 1.89474 1.89727 1.89984 1.90360 1.90617 1.90723 1.90808 1.91125 1.91462 1.91690 1.91855 1.92249 1.92732 1.92965 1.93172 1.93279 1.93484 1.93640 1.93772 1.93886 1.93924 1.94215 1.94497 1.94952 1.95238 1.95351 1.95475 1.95707 1.95800 1.96098 1.96149 1.96813 1.97134 1.97185 1.97541 1.97898 1.98418 1.99163 1.99562 1.99833 1.99946 2.00139 2.00495 2.00589 2.00983 2.01367 2.01479 2.01954 2.02163 2.02458 2.02611 2.03117 2.03277 2.03479 2.03789 2.03983 2.04309 2.04455 2.04667 2.04999 2.05269 2.05503 2.05666 2.05887 2.06208 2.06404 2.06470 2.06630 2.06803 2.07341 2.07424 2.07645 2.07969 2.08126 2.08519 2.08906 2.09010 2.09084 2.09492 2.09527 2.10221 2.10583 2.11452 2.11782 2.12431 2.12541 2.12679 2.13185 2.13588 2.13920 2.14048 2.14236 2.14758 2.15130 2.15442 2.15671 2.15921 2.16608 2.17355 2.17455 2.18166 2.18797 2.18819 2.19132 2.19592 2.20100 2.20397 2.21206 2.21607 2.21912 2.22001 2.22307 2.22603 2.23334 2.23754 2.24173 2.24358 2.24669 2.24890 2.25126 2.25573 2.26249 2.26583 2.26798 2.26960 2.27083 2.27472 2.28067 2.28480 2.28618 2.28719 2.28923 2.29064 2.29385 2.29484 2.30213 2.30369 2.30604 2.30764 2.31151 2.31331 2.31469 2.31853 2.32323 2.32651 2.32766 2.32899 2.33152 2.33379 2.33548 2.33744 2.34402 2.34690 2.34995 2.35252 2.35357 2.36072 2.36165 2.36399 2.36522 2.36662 2.36872 2.37376 2.37714 2.38468 2.38546 2.38673 2.39282 2.39556 2.40088 2.40162 2.40709 2.40885 2.41197 2.41394 2.41575 2.42115 2.42471 2.42576 2.42774 2.43052 2.43077 2.43319 2.43813 2.43847 2.44035 2.44167 2.44617 2.45137 2.45950 2.46094 2.46300 2.46592 2.47206 2.47297 2.47635 2.48188 2.48823 2.49180 2.49312 2.49438 2.50016 2.50383 2.50684 2.50753 2.51189 2.51232 2.51707 2.52042 2.52321 2.52526 2.52777 2.52860 2.53337 2.53610 2.53848 2.54089 2.54803 2.55030 2.55115 2.55284 2.55549 2.55870 2.56180 2.56632 2.56735 2.57708 2.57875 2.58468 2.58564 2.59105 2.59345 2.59425 2.59597 2.59919 2.60342 2.60511 2.60802 2.61134 2.61192 2.61314 2.61499 2.61945 2.62060 2.62653 2.62708 2.63157 2.63626 2.63711 2.63936 2.64466 2.65138 2.65546 2.65658 2.66199 2.66727 2.67036 2.67423 2.67508 2.68017 2.68369 2.68752 2.68881 2.68978 2.69166 2.69478 2.69844 2.70142 2.70325 2.70531 2.70865 2.71056 2.71279 2.71571 2.72262 2.72447 2.72686 2.72897 2.73070 2.73260 2.73327 2.73785 2.73870 2.74064 2.74282 2.74367 2.74646 2.74893 2.75182 2.75517 2.75755 2.76185 2.76253 2.76324 2.76891 2.77207 2.77565 2.77668 2.77988 2.78340 2.78996 2.79405 2.80031 2.80186 2.80353 2.80839 2.81238 2.81841 2.81885 2.82136 2.82615 2.83265 2.83415 2.83937 2.84282 2.84747 2.84887 2.85086 2.85537 2.85595 2.86267 2.86560 2.87154 2.87479 2.88291 2.88858 2.89129 2.89601 2.89621 2.89931 2.90232 2.90939 2.91252 2.91457 2.91930 2.92234 2.92369 2.93236 2.93577 2.94413 2.94599 2.94892 2.95470 2.95921 2.96768 2.96978 2.98579 2.99102 2.99734 3.00121 3.00612 3.00708 3.01183 3.02370 3.03127 3.03527 3.03604 3.04568 3.05518 3.05947 3.06341 3.07025 3.07333 3.08487 3.09111 3.09997 3.11149 3.11339 3.13713 3.14307 3.14772 3.16513 3.17492 3.17854 3.18070 3.18254 3.19500 3.20314 3.20668 3.20969 3.22011 3.22589 3.23094 3.23722 3.23971 3.24659 3.24784 3.25571 3.25627 3.26658 3.26720 3.26869 3.27086 3.30209 3.31509 3.32011 3.32688 3.33698 3.33880 3.34009 3.34368 3.34647 3.35211 3.35587 3.35770 3.36056 3.36709 3.38636 3.38736 3.38815 3.39556 3.39666 3.40014 3.41270 3.41432 3.42047 3.42277 3.42788 3.42971 3.43462 3.44552 3.45075 3.45646 3.46104 3.46461 3.47128 3.48126 3.48309 3.48545 3.49288 3.50271 3.50371 3.50792 3.50889 3.51092 3.51286 3.51673 3.51744 3.52354 3.53390 3.53739 3.55118 3.55649 3.55862 3.56212 3.57156 3.58305 3.79578 3.81737 3.89025 3.95382 4.03721 4.04116 4.05539 4.06849 4.10597 4.10987 4.12110 4.12468 4.13175 4.15001 4.15764 4.16618 4.18182 4.18359 4.18568 4.20868 4.21857 4.22681 4.23348 4.23919 4.25247 4.26148 4.26437 4.27721 4.28569 4.31058 4.31571 4.33824 4.36258 4.37632 4.38590 4.39321 4.40239 4.40904 4.42241 4.42835 4.43697 4.45423 4.46180 4.46924 4.48276 4.49047 4.49499 4.49690 4.51792 4.52341 4.54479 4.56206 4.57224 4.58090 4.59121 4.60416 4.61947 4.62832 4.64567 4.67802 4.70256 4.70747 4.74886 4.75165 4.76074 4.76169 4.77476 4.77530 4.79293 4.81454 4.81900 4.83965 4.85786 4.88116 4.88719 5.03020 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 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 S O O O O O O O O O O N H N N N N N 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 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 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 H H H H H 0.079207 -0.494774 -0.568351 -0.557681 -0.551628 -0.555795 -0.496823 -0.491778 -0.569308 -0.624010 -0.589290 -0.458732 0.369117 -0.449497 -0.460222 -0.479173 -0.532780 -0.537491 -0.555425 -0.508233 -0.558917 -0.095251 -0.248194 -0.210221 -0.206740 -0.063399 -0.077695 -0.077737 -0.370127 -0.128347 -0.071816 0.455368 -0.046839 -0.264422 0.593055 0.056475 0.654376 0.028967 -0.227319 -0.272773 0.593705 -0.235540 -0.040962 -0.192174 0.594309 0.093371 -0.111961 -0.008132 -0.156416 0.144375 -0.150305 -0.152475 0.662860 -0.013503 0.131526 0.622233 -0.334531 -0.146839 -0.154364 0.327150 -0.122462 -0.130350 -0.337212 -0.101609 -0.100996 -0.095884 0.649097 -0.178118 -0.178372 0.198498 0.337362 -0.073450 0.077356 -0.108026 0.148625 0.164594 0.144839 0.147213 0.147099 0.145493 0.188274 0.179462 0.178773 0.176815 0.176102 0.178448 0.172170 0.170782 0.144586 0.159056 0.141405 0.153022 0.149008 0.161853 0.117809 0.142426 0.134821 0.131120 0.139270 0.128195 0.124916 0.126834 0.142306 0.133502 0.304427 0.135444 0.129302 0.129941 0.184241 0.143586 0.107546 0.106599 0.094094 0.096255 0.293874 0.163713 0.155955 0.119054 0.107970 0.107931 0.096831 0.096512 0.102905 0.107359 0.140246 0.133460 0.133750 0.305784 0.108258 0.108242 0.107007 0.129339 0.114613 0.124638 0.124256 0.115093 0.129086 0.131503 0.128289 0.129224 0.360920 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 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 S O O O O O O O O O O N N N N N N 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 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 0.079207 -0.494774 -0.568351 -0.557681 -0.551628 -0.555795 -0.496823 -0.491778 -0.569308 -0.624010 -0.228369 -0.089615 -0.449497 -0.460222 -0.479173 -0.228353 -0.243617 -0.249641 -0.508233 -0.558917 0.053373 -0.083600 0.081830 0.085851 0.304336 0.277894 0.276813 -0.027175 0.016239 0.228645 0.455368 0.106183 0.046440 0.593055 0.174285 0.654376 0.171393 0.038622 -0.005308 0.593705 0.016210 0.234847 0.202513 0.594309 0.093371 0.072280 0.135454 0.057729 0.144375 -0.056211 -0.056220 0.662860 0.150210 0.287481 0.622233 0.000425 -0.050009 -0.057852 0.327150 -0.019557 -0.022991 0.070244 0.006649 0.007245 0.011123 0.649097 0.190472 0.190064 0.198498 0.337362 0.058052 0.205645 0.021197 0.99997 943.426 -24.277 780.434 44.049 32.540 840.855 1050.706 -30.499 877.174 33.715 32.709 962.811 -2.5099 -0.0049 -0.0015 -0.0013 1.5070 3.5011 7.9938 12.4321 14.7206 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 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|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 7.8257 12.4158 14.5527 17.5397 21.4657 24.1079 25.5882 27.9801 29.4018 32.3917 35.2187 38.5092 40.6047 42.6071 43.6205 46.3189 49.4407 50.3411 52.8122 54.0587 57.1547 58.0739 68.5929 71.9498 80.4016 84.1146 87.8201 91.2052 97.1495 101.8432 107.0829 111.4807 116.4043 123.2827 128.7686 135.4348 142.4179 145.6401 146.8926 152.3993 158.4013 166.2277 167.8724 171.2202 177.9718 178.6507 185.5672 192.5377 194.1171 198.7471 205.5812 207.4737 217.4680 220.8997 226.2167 228.6200 235.0452 237.3742 243.8463 253.8717 256.0103 259.9286 262.1124 263.7882 278.3633 285.4305 288.3705 297.7811 298.5024 308.0191 310.0285 323.8229 334.9905 337.1645 345.4298 345.9279 348.7952 356.9960 361.5720 367.5459 375.9767 393.4928 395.4140 409.8264 414.4444 414.9446 421.3096 426.1841 427.4782 431.5356 445.8646 449.2085 458.1452 461.5961 465.4051 469.6821 471.9585 482.1581 490.7467 492.6791 512.2278 524.3951 525.7387 539.1134 545.1131 550.6807 554.7750 555.4670 558.1970 560.8338 577.8406 579.9867 601.2583 609.5040 625.1237 625.7401 632.9787 635.2511 638.6246 650.1572 653.1384 655.6171 674.2824 679.6156 687.8999 695.4600 700.9513 707.7168 712.4337 716.5172 723.5127 731.4942 738.6645 743.4599 743.6643 746.1712 754.9840 762.7043 779.8273 783.3378 793.6473 796.7852 799.7191 803.1978 814.8229 823.7482 825.0633 825.5653 828.6130 829.0631 835.8656 836.8345 841.2026 844.0503 846.4612 847.9667 857.2208 861.3466 867.1638 873.5808 878.1969 888.6316 895.5168 901.3938 903.1487 909.9842 916.2158 924.3327 933.5109 934.9406 947.5705 949.5182 953.4780 955.2750 958.0901 961.2389 966.0294 967.5765 971.1591 975.0035 979.6581 983.8967 989.7010 997.5247 1004.2044 1004.2338 1004.8414 1008.3341 1015.9079 1021.7130 1023.8259 1026.7951 1029.4252 1033.4145 1037.7490 1042.3778 1044.7245 1047.6258 1053.7537 1056.4977 1071.4085 1071.9055 1076.8164 1077.0193 1077.6822 1083.5613 1098.5457 1099.4928 1103.5192 1105.5252 1125.1894 1132.6358 1133.6279 1137.9484 1140.2342 1148.3419 1150.0695 1150.9695 1151.7125 1153.7664 1155.3813 1156.9972 1164.1059 1183.6532 1186.8805 1187.7712 1192.8965 1195.5046 1197.7728 1199.2534 1207.9020 1208.3686 1213.7150 1215.4886 1216.0108 1220.3509 1221.0707 1222.5913 1225.9139 1231.2500 1239.9285 1246.2329 1248.6965 1250.1750 1251.7167 1259.1164 1262.6272 1266.2008 1269.2079 1277.3753 1278.9568 1280.0452 1289.2770 1290.3459 1293.7054 1296.7719 1298.1710 1302.6924 1304.9024 1314.5675 1321.0701 1327.9025 1330.6985 1331.9316 1336.3940 1339.7228 1342.3744 1342.7868 1347.0371 1348.8043 1349.5391 1354.4599 1356.8364 1358.2528 1359.2198 1361.1079 1362.1135 1362.4564 1365.0901 1367.5990 1369.1571 1372.9470 1374.4440 1375.1356 1380.9881 1382.0533 1384.2754 1396.7085 1399.3283 1404.6855 1405.9081 1412.3128 1413.9077 1424.1126 1424.2014 1428.7580 1430.3273 1448.7715 1452.6231 1452.7851 1457.8903 1463.2785 1468.7452 1474.3513 1480.4048 1481.3770 1486.9197 1490.5705 1491.5144 1492.2443 1493.6341 1494.8935 1497.3285 1501.7950 1502.9630 1504.5284 1505.2904 1505.3928 1506.5130 1507.1467 1508.4495 1515.0923 1515.3750 1516.5420 1516.8871 1517.3335 1530.5612 1532.1421 1532.2376 1535.4651 1538.3256 1539.0452 1545.3459 1556.1343 1561.8593 1607.0499 1630.9021 1637.9299 1641.5940 1657.6322 1666.6926 1695.4704 1703.0480 1713.8490 1724.0347 1732.7523 1736.3163 1784.1998 1804.4239 2990.7994 2998.4258 3034.8616 3036.8215 3045.0390 3052.5701 3061.0360 3063.8475 3068.4767 3068.9266 3071.0859 3071.8365 3080.6323 3082.4726 3083.2670 3084.6982 3085.6681 3088.4559 3089.0974 3089.3654 3090.5896 3099.1926 3102.1476 3104.1488 3109.9708 3112.3133 3114.2273 3115.8335 3118.2200 3121.0302 3121.8116 3124.2268 3127.1206 3128.4311 3128.9890 3133.6609 3135.4284 3139.0560 3141.1313 3141.4740 3145.8555 3145.9777 3148.8838 3150.1265 3156.4679 3167.5051 3168.3980 3170.4755 3170.8479 3174.3915 3180.0424 3180.4677 3182.4049 3186.3916 3194.0153 3194.0308 3201.8983 3211.5586 3211.6122 3224.1885 3227.5593 3228.5306 3229.6746 3272.3830 3490.7999 3577.1069 3616.4512 3640.5753 5.7508 5.0030 5.0480 5.7465 6.3572 5.4273 4.0031 5.7192 5.9284 6.6245 6.2658 5.8198 5.4433 4.5652 4.6775 4.4285 4.2644 4.6466 5.1068 4.8087 4.6138 4.5814 3.8107 4.2168 3.0092 6.3271 7.1853 3.3303 4.8849 3.4818 5.2836 5.5280 5.1535 3.6002 2.5710 4.6967 3.6701 4.4158 4.0931 4.5186 3.5676 1.9162 2.2336 4.1447 2.9190 3.3599 2.2255 3.0945 2.6484 2.5446 3.3858 2.8776 3.0342 2.9581 3.7440 3.8203 2.8438 2.2879 3.3475 3.9617 3.1978 1.6709 2.9746 2.1236 4.5056 3.4195 3.9171 2.8629 6.1001 4.1572 2.9511 2.8107 4.0800 5.0966 4.7240 5.3990 5.0824 4.6282 2.3782 2.6067 4.0292 3.6300 4.5829 3.5782 2.9546 2.9375 4.0961 3.2126 3.2534 3.9257 7.5916 4.6610 2.9914 4.2865 2.3441 2.2912 4.4719 3.3029 3.4438 2.5628 2.1734 3.8266 3.7663 3.1244 3.3447 4.2877 3.5547 4.1881 3.1309 3.5303 7.0540 5.2545 5.3825 3.9469 4.6856 5.6295 6.3009 3.0940 4.6064 3.9288 4.4140 6.3731 3.8541 4.9700 1.8154 3.2866 3.1209 3.6264 2.1169 3.7418 2.2979 3.6343 3.2587 3.9386 4.1746 4.0210 3.3378 3.3847 3.4676 3.9378 5.0979 2.6303 4.7079 4.6753 3.1461 1.3801 1.5523 1.2825 2.0996 2.3585 2.7400 1.3416 3.2105 2.3653 2.1567 2.0789 4.1103 1.2513 2.2974 2.4877 2.5145 2.6385 3.7732 2.4504 2.2784 2.1885 2.8018 3.5488 1.5675 2.3054 2.7690 2.5175 1.3377 2.3409 2.8824 1.6080 1.8830 1.6449 2.7083 1.8603 1.3587 2.4467 3.1119 2.6104 1.3215 3.4947 2.7273 1.3204 6.1588 3.1804 2.2884 2.8217 2.9986 2.8777 2.4304 2.7096 2.3524 3.0634 2.3260 2.1655 2.2872 2.3310 1.7171 2.2584 1.9525 2.2593 1.7767 2.2728 1.9473 2.1169 2.4991 2.9417 1.2383 1.9246 1.3489 1.5245 1.9878 1.9091 1.4613 1.9172 1.9908 1.8582 2.2546 1.0963 1.4923 2.1892 1.8453 1.6175 1.1892 1.8091 1.1353 2.5332 1.7602 1.1916 2.3230 1.3104 1.9599 1.5377 1.6206 1.7621 2.3877 2.1298 1.9380 1.1876 1.8372 2.7554 1.5567 1.2299 1.3410 1.8547 1.2160 1.4531 1.0871 2.1019 1.5297 1.0807 1.6284 1.6821 1.4565 1.3519 1.5994 1.2835 1.4727 1.7031 1.3195 1.3500 1.3482 2.1169 1.3655 1.4380 1.3822 1.4066 1.4695 2.8012 1.3859 1.4121 1.5059 2.5598 1.5100 3.0002 2.1876 1.4946 1.4213 1.4560 1.3904 1.5919 1.4026 1.3908 1.6818 2.6608 1.2392 1.3380 1.2951 1.5415 1.4178 1.4008 3.8623 1.3587 1.3068 1.3429 1.3015 1.4976 1.9118 1.1490 1.1547 1.1317 1.0492 2.5335 1.1778 1.0677 1.0903 2.1874 1.0656 1.0501 1.0932 1.1018 1.0783 1.1840 1.0754 1.8702 1.0817 1.0842 1.0534 1.0843 1.0820 1.0874 1.1376 1.0841 1.0796 1.0857 1.9710 2.2054 2.0327 2.6907 2.3945 5.9822 4.9581 5.5068 5.6252 5.6175 5.6710 10.1452 6.0146 10.6038 9.9762 8.2451 9.5071 11.1755 12.3707 1.0516 1.0553 1.0555 1.0701 1.0384 1.0666 1.0624 1.0817 1.0359 1.0802 1.0810 1.0828 1.0720 1.0609 1.0620 1.0612 1.0605 1.0848 1.0859 1.0645 1.0846 1.0848 1.1013 1.0646 1.0603 1.0610 1.1028 1.0667 1.0825 1.0871 1.1040 1.0887 1.0987 1.1058 1.0939 1.0979 1.1045 1.1017 1.1054 1.1010 1.0862 1.0967 1.1022 1.0985 1.1038 1.0951 1.1109 1.0907 1.1109 1.0984 1.0896 1.1105 1.0863 1.0874 1.0907 1.0897 1.0947 1.0985 1.0904 1.0976 1.0907 1.0932 1.0907 1.0687 1.0782 1.0766 1.0786 1.0789 0.0002 0.0005 0.0006 0.0010 0.0017 0.0019 0.0015 0.0026 0.0030 0.0041 0.0046 0.0051 0.0053 0.0049 0.0052 0.0056 0.0061 0.0069 0.0084 0.0083 0.0089 0.0091 0.0106 0.0129 0.0115 0.0264 0.0326 0.0163 0.0272 0.0213 0.0357 0.0405 0.0411 0.0322 0.0251 0.0508 0.0439 0.0552 0.0520 0.0618 0.0527 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