Gaussian 16 GINC-SANTANA SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 28-Nov-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 128 128 (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 812.5225000000008 1 1 AuxInfo=1/0/N: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;13;15;16;17;1;2;3;4;5;6;7;8;9;10;11;12;14;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/rA:128nO0O0O0O0O0O0O0O0O0O0O0O0N0H0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.04,-1.181,1.545;1.524,2.661,3.077;-.115,4.041,-.29;.141,-2.907,2.469;-2.873,-3.122,3.377;-3.804,-.917,3.747;4.132,-.888,.725;-3.4,-2.166,-1.091;-4.844,-2.781,.977;-3.086,3.462,-1.043;-2.973,3.403,1.561;-4.188,3.31,-4.391;1.991,-2.257,-1.787;2.155,-1.484,-1.06;-.693,-1.502,-2.714;-1.684,-1.506,-3.701;-2.67,1.943,-3.469;3.227,-3.133,-1.693;4.56,-2.418,-1.991;3.228,-4.376,-2.611;5.011,-2.95,-3.341;4.592,-4.407,-3.288;1.834,-1.53,-3.105;.739,-2.991,-1.336;.52,.803,1.838;.921,2.317,1.812;.509,-.754,-3.209;-.423,-2.919,-2.332;1.538,-.198,2.509;1.81,2.898,.662;.966,-.947,3.765;1.043,3.261,-.652;-.05,.295,.51;-.239,-1.895,3.457;1.886,4.012,-1.737;3.081,2.069,.429;.684,.049,4.917;2.445,3.081,-2.829;-.961,-2.468,4.676;1.248,5.23,-2.398;3.448,-1.37,1.615;-2.8,-.847,-3.479;-2.205,-2.968,4.622;-3.064,-.067,-2.237;.045,5.343,-3.004;-4.03,-2.257,3.21;.624,-4.162,3.022;-3.53,-.057,.164;-3.782,-.717,1.388;-3.395,-.754,-1.057;4.022,-2.401,2.53;-2.974,1.341,-2.248;-4.197,-2.063,1.734;-3.668,-.077,2.606;-3.331,1.357,.196;-3.111,2.049,-1.026;-3.436,1.304,2.668;-.929,4.233,-3.213;-3.29,2.026,1.459;-5.27,-2.875,3.862;-2.202,4.377,-3.682;-3.098,3.173,-3.847;-3.193,1.964,4.003;-2.763,5.754,-3.988;3.302,-3.498,-.637;5.321,-2.715,-1.228;4.493,-1.307,-1.981;3.059,-5.315,-2.032;2.438,-4.316,-3.392;4.474,-2.426,-4.167;6.11,-2.837,-3.489;4.551,-4.867,-4.302;5.314,-4.979,-2.658;2.659,-.797,-3.265;1.862,-2.243,-3.96;.376,-2.569,-.368;.927,-4.072,-1.135;-.382,.826,2.488;-.04,2.884,1.795;.387,-.421,-4.269;.59,.174,-2.6;-.175,-3.527,-3.235;-1.328,-3.368,-1.863;2.392,.411,2.894;2.17,3.882,1.049;1.786,-1.597,4.145;.665,2.328,-1.116;-.76,1.032,.092;.757,.137,-.23;-.594,-.664,.658;-1.015,-1.271,2.965;2.777,4.438,-1.219;3.834,2.646,-.153;2.841,1.14,-.129;3.561,1.807,1.398;1.512,.786,5.019;.614,-.477,5.894;-.266,.604,4.752;1.33,3.67,3.207;3.14,3.644,-3.494;1.627,2.66,-3.455;3.01,2.234,-2.384;-.48,-2.425,5.649;.238,5.006,-.157;1.827,6.151,-2.325;-3.562,-.838,-4.256;-2.677,-3.333,5.534;-.222,6.333,-3.371;-.238,-4.807,3.307;1.211,-4.695,2.242;1.279,-4.004,3.91;4.916,-2.878,2.069;3.269,-3.189,2.739;4.32,-1.914,3.485;-.581,3.236,-2.968;-6.167,-2.247,3.655;-5.13,-2.935,4.964;-5.445,-3.901,3.466;-2.752,1.352,-4.27;-4.139,2.432,4.356;-2.851,1.228,4.766;-2.407,2.749,3.926;-4.399,-2.428,-1.17;-2.086,3.715,-1.11;-2.576,6.446,-3.136;-3.863,5.738,-4.155;-2.277,6.157,-4.904;-2.219,3.569,.874; g16 /usr/local/g16/l1.exe "/home/sgervasoni/rifapentine_+1/geom/Gau-434650.inp" -scrdir="/home/sgervasoni/rifapentine_+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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 13 13 13 13 15 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 23 24 24 24 25 25 25 25 26 26 27 27 28 28 29 29 30 30 30 31 31 31 32 32 33 33 33 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 40 40 41 42 42 43 44 44 45 45 46 46 47 47 47 48 48 48 49 49 51 51 51 52 54 55 55 57 57 58 58 60 60 60 61 61 63 63 63 64 64 64 29 41 26 99 32 104 34 47 43 46 46 54 41 50 123 53 56 124 59 128 62 14 18 23 24 16 27 28 42 52 62 119 19 20 65 21 66 67 22 68 69 22 70 71 72 73 27 74 75 28 76 77 26 29 33 78 30 79 80 81 82 83 31 84 32 36 85 34 37 86 35 87 88 89 90 39 91 38 40 92 93 94 95 96 97 98 100 101 102 43 103 45 105 51 44 106 107 50 52 58 108 53 60 109 110 111 49 50 55 53 54 112 113 114 56 57 56 59 59 63 61 115 116 117 118 62 64 120 121 122 125 126 127 1.4655 1.4224 1.443 1.0357 1.4424 1.0361 1.4645 1.454 1.4213 1.4542 1.4612 1.4234 1.2216 1.4124 1.0358 1.2277 1.4133 1.0337 1.4167 1.0335 1.2259 1.0738 1.5179 1.5134 1.5198 1.3987 1.4998 1.4922 1.3149 1.3949 1.3561 0.9988 1.5417 1.5452 1.1198 1.5195 1.1178 1.1131 1.5231 1.116 1.1125 1.517 1.1159 1.1147 1.1142 1.116 1.539 1.1151 1.1136 1.5321 1.1166 1.1155 1.5664 1.5775 1.5318 1.112 1.5654 1.1159 1.1178 1.1129 1.1165 1.1138 1.5703 1.1173 1.5642 1.5352 1.117 1.5638 1.5488 1.1132 1.5658 1.1085 1.1054 1.1063 1.1124 1.5283 1.1107 1.54 1.5256 1.1152 1.113 1.11 1.1127 1.1132 1.1118 1.1125 1.1145 1.1128 1.1112 1.3418 1.0862 1.3517 1.0903 1.4932 1.4902 1.0883 1.0898 1.405 1.4109 1.4915 1.0891 1.498 1.5312 1.1137 1.1122 1.1147 1.4133 1.4124 1.4283 1.4504 1.3806 1.1132 1.1098 1.1127 1.4189 1.4017 1.4215 1.4298 1.4157 1.5089 1.3643 1.084 1.1144 1.1125 1.1136 1.5099 1.5181 1.1129 1.1139 1.1135 1.1134 1.1127 1.1125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 26 32 34 43 46 50 56 59 14 14 14 18 18 23 16 16 27 15 52 52 62 13 13 13 19 19 20 18 18 18 21 21 66 18 18 18 22 22 68 19 19 19 22 22 70 20 20 20 21 21 72 13 13 13 27 27 74 13 13 13 28 28 76 26 26 26 29 29 33 2 2 2 25 25 30 15 15 15 23 23 80 15 15 15 24 24 82 1 1 1 25 25 31 26 26 26 32 32 36 29 29 29 34 34 37 3 3 3 30 30 35 25 25 25 88 88 89 4 4 4 31 31 39 32 32 32 38 38 40 30 30 30 93 93 94 31 31 31 96 96 97 35 35 35 100 100 101 34 34 43 35 35 45 1 1 7 16 16 44 5 5 39 42 42 50 40 40 58 5 5 5 6 6 53 4 4 4 109 109 110 49 49 50 48 48 53 8 8 44 41 41 41 112 112 113 17 17 44 9 9 46 6 6 49 48 48 56 10 10 52 54 54 59 45 45 61 11 11 55 46 46 46 116 116 117 58 58 62 12 12 17 57 57 57 120 120 121 61 61 61 125 125 126 1 2 3 4 5 6 8 10 11 13 13 13 13 13 13 15 15 15 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 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 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 46 46 46 47 47 47 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 51 51 51 52 52 52 53 53 53 54 54 54 55 55 55 56 56 56 57 57 57 58 58 58 59 59 59 60 60 60 60 60 60 61 61 61 62 62 62 63 63 63 63 63 63 64 64 64 64 64 64 41 99 104 47 46 54 123 124 128 18 23 24 23 24 24 27 28 28 42 62 119 119 19 20 65 20 65 65 21 66 67 66 67 67 22 68 69 68 69 69 22 70 71 70 71 71 21 72 73 72 73 73 27 74 75 74 75 75 28 76 77 76 77 77 29 33 78 33 78 78 25 30 79 30 79 79 23 80 81 80 81 81 24 82 83 82 83 83 25 31 84 31 84 84 32 36 85 36 85 85 34 37 86 37 86 86 30 35 87 35 87 87 88 89 90 89 90 90 31 39 91 39 91 91 38 40 92 40 92 92 93 94 95 94 95 95 96 97 98 97 98 98 100 101 102 101 102 102 43 103 103 45 105 105 7 51 51 44 106 106 39 107 107 50 52 52 58 108 108 6 53 60 53 60 60 109 110 111 110 111 111 50 55 55 53 54 54 44 48 48 112 113 114 113 114 114 44 56 56 46 49 49 49 57 57 56 59 59 52 55 55 59 63 63 61 115 115 55 57 57 116 117 118 117 118 118 62 64 64 17 61 61 120 121 122 121 122 122 125 126 127 126 127 127 113.3193 105.3087 105.2097 115.2179 114.2104 105.152 104.9585 105.2239 105.7545 104.4286 105.0505 105.8187 114.5605 111.9453 113.8908 109.6562 107.8264 114.3983 118.7358 124.5181 115.3872 106.6928 115.115 115.3394 107.5207 104.9316 105.9936 107.3369 105.4252 109.4794 114.1499 108.1405 112.0435 107.4608 106.3209 111.6229 111.914 110.4318 108.9653 107.5812 102.9 110.5118 112.0308 110.118 111.9831 109.1826 104.0837 112.3314 109.8099 112.0176 109.4705 109.0236 112.9782 111.3445 111.0062 107.2062 107.0128 106.9831 114.1537 110.0317 112.4992 107.4115 106.8878 105.3563 117.0756 113.6655 101.3824 113.4808 106.7342 102.2261 108.8351 108.5561 104.6016 121.0855 105.7172 106.8157 114.5962 111.9689 107.0731 107.9548 108.7109 106.1682 110.3813 110.503 110.0948 109.3727 108.8782 107.5485 111.5239 109.3288 109.296 114.0682 107.0939 105.2358 115.1383 112.4109 104.8018 113.8144 104.1614 105.1563 114.3495 110.765 106.4525 113.3309 106.311 104.8157 107.9594 110.2898 106.6459 115.4297 108.8766 107.2915 110.225 110.8442 110.641 108.1083 108.1176 108.8202 110.5998 113.6793 105.7045 115.7356 106.5602 103.5269 113.3785 117.2572 106.9471 109.0998 105.6809 103.3204 111.0722 110.4405 110.6174 108.501 106.5959 109.5124 111.0079 111.1523 111.4678 106.2328 108.5697 108.2146 110.1234 111.1486 111.1869 108.2913 107.8743 108.1009 123.0663 119.3695 117.4729 129.2832 115.0431 115.5946 117.7744 120.1612 120.2409 123.6003 118.5448 117.8182 120.7556 119.551 119.5144 119.0643 120.3011 120.6335 125.577 116.4393 117.9829 112.3478 106.1931 110.8137 105.1048 109.8095 112.4286 109.8833 108.7975 112.0759 108.0845 109.4534 108.4502 122.3644 117.8899 119.6433 133.7111 122.1991 104.0851 117.9987 120.9181 120.4826 110.5362 110.1717 109.0684 108.5802 109.1409 109.3212 116.8346 124.0258 119.017 126.1965 123.1235 108.8645 115.1974 124.1791 120.6234 118.9637 119.143 121.8136 119.1299 119.9861 120.8243 118.7992 119.783 121.0556 125.3789 116.3061 118.3149 121.6543 117.2122 120.8482 110.2003 109.9775 110.3463 108.4028 109.0663 108.8044 120.4731 120.6551 118.8161 120.3771 119.1456 120.3664 109.1275 111.4972 111.152 108.7576 108.995 107.2438 110.3309 112.4909 109.4581 106.8465 109.3621 108.27 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 41 29 29 99 99 99 104 104 104 47 47 47 34 34 34 46 46 43 43 43 54 54 54 46 46 123 123 124 124 128 128 14 14 14 23 23 23 24 24 24 14 14 14 18 18 18 24 24 24 14 14 14 18 18 18 23 23 23 27 28 16 16 16 28 28 28 16 16 16 27 27 27 15 15 62 62 119 119 52 52 119 119 13 13 13 20 20 20 65 65 65 13 13 13 19 19 19 65 65 65 18 18 18 66 66 66 67 67 67 18 18 18 68 68 68 69 69 69 19 19 19 70 70 70 71 71 71 13 13 13 74 74 74 75 75 75 13 13 13 76 76 76 77 77 77 29 29 29 33 33 33 78 78 78 26 26 26 33 33 33 78 78 78 26 26 26 29 29 29 78 78 78 2 2 2 25 25 25 79 79 79 1 1 1 25 25 25 84 84 84 26 26 26 36 36 36 85 85 85 26 26 26 32 32 32 85 85 85 29 29 29 37 37 37 86 86 86 29 29 29 34 34 34 86 86 86 3 3 3 30 30 30 87 87 87 4 4 31 31 91 91 32 32 32 40 40 40 92 92 92 32 32 38 38 92 92 34 34 103 103 35 35 105 105 1 1 1 7 7 7 16 16 106 106 42 42 52 52 42 42 50 50 40 40 108 108 5 5 6 6 60 60 5 5 5 6 6 6 53 53 53 50 50 55 55 49 49 55 55 49 49 50 50 48 48 54 54 48 48 53 53 17 17 44 44 6 6 49 49 48 48 59 59 48 48 56 56 54 54 63 63 54 54 54 59 59 59 45 45 115 115 58 58 64 64 58 58 58 62 62 62 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 8 8 10 10 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 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 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 39 39 39 39 40 40 40 40 41 41 41 41 41 41 42 42 42 42 44 44 44 44 44 44 44 44 45 45 45 45 46 46 46 46 46 46 46 46 46 46 46 46 46 46 46 48 48 48 48 48 48 48 48 48 48 48 48 49 49 49 49 49 49 49 49 52 52 52 52 54 54 54 54 55 55 55 55 55 55 55 55 57 57 57 57 57 57 57 57 57 57 58 58 58 58 61 61 61 61 61 61 61 61 61 61 29 29 29 41 41 26 26 26 32 32 32 34 34 34 47 47 47 43 43 46 46 46 46 46 46 54 54 50 50 56 56 59 59 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 16 16 27 27 27 27 27 27 28 28 28 28 28 28 42 42 52 52 52 52 62 62 62 62 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 36 36 36 36 36 36 36 36 36 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 35 35 35 35 35 35 35 35 35 39 39 39 39 39 39 38 38 38 38 38 38 38 38 38 40 40 40 40 40 40 43 43 43 43 45 45 45 45 51 51 51 51 51 51 44 44 44 44 50 50 50 50 52 52 52 52 58 58 58 58 53 53 53 53 53 53 60 60 60 60 60 60 60 60 60 49 49 49 49 50 50 50 50 55 55 55 55 53 53 53 53 54 54 54 54 56 56 56 56 57 57 57 57 56 56 56 56 59 59 59 59 59 59 59 59 63 63 63 63 63 63 61 61 61 61 62 62 62 62 64 64 64 64 64 64 25 31 84 7 51 25 30 79 30 35 87 31 39 91 109 110 111 39 107 6 53 60 5 53 60 49 57 44 48 52 55 55 57 19 20 65 19 20 65 19 20 65 27 74 75 27 74 75 27 74 75 28 76 77 28 76 77 28 76 77 42 42 23 80 81 23 80 81 24 82 83 24 82 83 44 106 44 56 44 56 12 61 12 61 21 66 67 21 66 67 21 66 67 22 68 69 22 68 69 22 68 69 22 70 71 22 70 71 22 70 71 21 72 73 21 72 73 21 72 73 20 72 73 20 72 73 20 72 73 15 80 81 15 80 81 15 80 81 15 82 83 15 82 83 15 82 83 2 30 79 2 30 79 2 30 79 1 31 84 1 31 84 1 31 84 88 89 90 88 89 90 88 89 90 32 36 85 32 36 85 32 36 85 34 37 86 34 37 86 34 37 86 3 35 87 3 35 87 3 35 87 93 94 95 93 94 95 93 94 95 4 39 91 4 39 91 4 39 91 96 97 98 96 97 98 96 97 98 38 40 92 38 40 92 38 40 92 43 103 43 103 43 103 100 101 102 100 101 102 100 101 102 45 105 45 105 45 105 5 107 5 107 58 108 58 108 112 113 114 112 113 114 50 52 50 52 8 48 8 48 17 56 17 56 61 115 61 115 9 49 9 49 9 49 116 117 118 116 117 118 116 117 118 53 54 53 54 8 44 8 44 56 59 56 59 9 46 9 46 6 57 6 57 10 55 10 55 59 63 59 63 10 52 10 52 11 57 11 57 11 55 11 55 120 121 122 120 121 122 62 64 62 64 12 17 12 17 125 126 127 125 126 127 134.5049 -98.4158 16.2846 -105.851 89.4836 -152.0473 74.3265 -39.4264 81.2497 -45.6988 -161.8853 92.8739 -39.2981 -152.1663 82.0156 -159.8332 -39.9122 -113.3688 71.5178 39.6037 153.9826 -83.6449 107.4484 -7.593 -128.742 0.1072 -179.9527 -101.199 87.6453 -79.4081 103.3773 -39.3399 134.5722 -59.8216 177.7098 58.0238 54.5329 -67.9357 172.3783 -173.846 63.6854 -56.0007 -71.1598 49.5485 168.6251 174.8503 -64.4414 54.6351 44.1705 164.8788 -76.0447 117.886 -2.9487 -120.0851 -128.9498 110.2155 -6.9209 3.0084 -117.8262 125.0374 -113.1215 121.7353 -127.0766 -3.6938 112.2823 -5.8134 117.5694 -126.4545 175.2705 54.1576 -64.5002 53.0046 -68.1083 173.2339 1.2204 178.9652 149.179 -34.8971 13.7601 -170.316 -86.4784 97.3839 52.0664 -124.0713 -108.4225 135.4616 14.9714 19.4704 -96.6455 142.8643 132.8772 16.7612 -103.729 133.1498 -106.3624 14.2806 5.3931 125.8809 -113.4761 -107.0632 13.4247 134.0677 -37.0062 80.5379 -157.4672 80.0216 -162.4343 -40.4394 -161.729 -44.1849 77.81 -28.2414 -149.6341 88.8646 -149.4952 89.1121 -32.3892 92.5447 -28.848 -150.3493 40.198 161.7994 -77.1435 -77.624 43.9775 165.0346 160.6917 -77.7068 43.3503 -43.585 -169.0941 76.1471 -166.6215 67.8693 -46.8894 78.8895 -46.6196 -161.3784 -51.8767 69.9067 -172.8342 70.404 -167.8126 -50.5535 -176.9367 -55.1533 62.1059 -40.7692 85.9771 -152.6514 -176.2159 -49.4696 71.9019 74.8743 -158.3795 -37.0079 -117.5194 118.02 2.0134 18.0065 -106.454 137.5394 129.8277 5.3672 -110.6394 -43.3445 76.3062 -162.877 179.5838 -60.7655 60.0513 65.0428 -175.3064 -54.4896 -151.0317 76.4386 -37.2331 82.0958 -50.4339 -164.1055 -38.7445 -171.2742 75.0541 -61.6146 168.8538 55.4554 64.0116 -65.52 -178.9184 -178.9037 51.5648 -61.8336 48.5025 172.4033 -66.9063 -179.6284 -55.7276 64.9628 -65.6679 58.2328 178.9233 -162.7306 76.8372 -44.5666 64.0901 -56.3422 -177.7459 -49.2764 -169.7087 68.8875 58.1836 -170.7088 -56.2379 -173.5735 -42.4659 72.005 -58.9677 72.14 -173.3891 -42.7909 -160.8032 78.3794 -172.8627 69.125 -51.6924 71.6404 -46.3719 -167.1892 -139.9146 -11.326 104.0103 97.4157 -133.9958 -18.6595 -24.1322 104.4563 -140.2074 -69.943 113.6215 160.4233 -16.0122 44.23 -132.2055 -172.7055 67.2855 -53.1935 54.6297 -65.3793 174.1418 -55.8853 -175.8943 63.6267 -52.5533 124.034 78.0465 -105.3662 -169.8723 6.715 6.8331 -178.0517 -176.6681 -1.5529 -2.9159 177.411 -179.4876 0.8393 144.0277 24.0206 -95.975 -20.2578 -140.2649 99.7395 -76.3226 103.3026 105.9173 -74.4575 2.9335 174.1292 -176.6904 -5.4947 1.7981 -174.3391 -178.5827 5.2801 171.8916 -8.1532 -8.4399 171.5153 88.3393 -106.7294 -152.4196 12.5117 -33.0031 131.9282 -175.2683 65.2808 -54.7592 60.0311 -59.4198 -179.4598 -56.6049 -176.0558 63.9042 -13.2501 167.6762 170.4454 -8.6283 -5.163 -176.0995 171.0788 0.1423 -178.3559 4.8311 5.2355 -171.5776 -25.9035 168.6042 153.2884 -12.204 -173.0491 7.0084 7.6412 -172.3013 7.1942 -175.6152 -176.9652 0.2254 178.6291 5.4645 -1.4338 -174.5984 171.7305 -5.4362 -11.5452 171.2881 174.0568 0.3639 -2.6618 -176.3547 -176.1202 -2.1562 -3.0458 170.9183 -98.7603 21.3985 141.0026 88.2326 -151.6085 -32.0045 -179.802 -2.5473 0.2436 177.4983 -172.9351 3.2499 9.7603 -174.0547 -48.8018 -168.0053 71.5883 128.4977 9.2942 -111.1122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 128 1.00e+00 60 T Berny optimization. local minimum Step number 83 out of a maximum of 750 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00055 0.00076 0.00213 0.00236 0.00238 0.00252 0.00255 0.00305 0.00321 0.00350 0.00367 0.00387 0.00415 0.00447 0.00476 0.00525 0.00614 0.00642 0.00656 0.00710 0.00736 0.00799 0.00883 0.00916 0.00965 0.00998 0.01103 0.01160 0.01222 0.01284 0.01319 0.01363 0.01386 0.01412 0.01431 0.01446 0.01478 0.01591 0.01644 0.01719 0.01741 0.01769 0.01794 0.01799 0.01854 0.01873 0.01895 0.01918 0.01989 0.02027 0.02060 0.02110 0.02141 0.02193 0.02216 0.02308 0.02436 0.02568 0.02608 0.02794 0.03106 0.03382 0.03400 0.03508 0.03557 0.03725 0.03832 0.03935 0.03948 0.04132 0.04200 0.04256 0.04345 0.04370 0.04440 0.04459 0.04507 0.04609 0.04670 0.04703 0.04772 0.04795 0.04819 0.04857 0.04937 0.04967 0.05040 0.05109 0.05181 0.05204 0.05216 0.05291 0.05310 0.05336 0.05378 0.05389 0.05432 0.05453 0.05499 0.05525 0.05543 0.05559 0.05598 0.05662 0.05703 0.05724 0.05728 0.05771 0.05796 0.05805 0.05829 0.05931 0.05954 0.06221 0.06341 0.06410 0.06712 0.06914 0.06948 0.07019 0.07103 0.07146 0.07167 0.07202 0.07211 0.07230 0.07277 0.07297 0.07487 0.07869 0.07904 0.08037 0.08122 0.08206 0.08330 0.08598 0.08747 0.08825 0.08969 0.09349 0.09553 0.09642 0.09681 0.10094 0.10397 0.10409 0.10886 0.11114 0.11828 0.12726 0.13980 0.14806 0.15066 0.15249 0.15467 0.15676 0.15781 0.15783 0.15828 0.15905 0.15929 0.15934 0.15936 0.15950 0.15951 0.15973 0.15986 0.15994 0.15995 0.15998 0.16000 0.16001 0.16003 0.16004 0.16006 0.16007 0.16008 0.16018 0.16023 0.16025 0.16035 0.16052 0.16057 0.16061 0.16080 0.16106 0.16144 0.16149 0.16199 0.16319 0.16618 0.16792 0.16894 0.17342 0.17779 0.18031 0.18227 0.18459 0.18609 0.19043 0.19306 0.19398 0.19553 0.19822 0.20085 0.20412 0.20659 0.20889 0.21236 0.21443 0.21835 0.22019 0.22136 0.22597 0.22974 0.23396 0.23750 0.23888 0.24266 0.24413 0.24503 0.24588 0.24622 0.24867 0.24919 0.24961 0.25027 0.25210 0.25399 0.25633 0.25801 0.25913 0.26049 0.26085 0.26388 0.26413 0.26736 0.26964 0.27057 0.27459 0.27625 0.27784 0.27884 0.28331 0.28492 0.28586 0.28908 0.28964 0.29211 0.29279 0.29369 0.29419 0.29571 0.29664 0.29806 0.29894 0.30055 0.30153 0.30661 0.30714 0.30777 0.31157 0.31445 0.31494 0.31558 0.31682 0.31712 0.31777 0.31821 0.31890 0.31896 0.31930 0.31964 0.31979 0.31990 0.32000 0.32010 0.32070 0.32090 0.32117 0.32122 0.32136 0.32148 0.32159 0.32165 0.32178 0.32195 0.32220 0.32237 0.32246 0.32249 0.32262 0.32271 0.32283 0.32284 0.32295 0.32304 0.32314 0.32326 0.32330 0.32340 0.32345 0.32356 0.32384 0.32421 0.32428 0.32458 0.32501 0.32502 0.32600 0.32619 0.32665 0.32732 0.32810 0.32975 0.33011 0.33074 0.33173 0.33457 0.33518 0.33775 0.34353 0.34775 0.34836 0.34882 0.34929 0.35008 0.35365 0.35632 0.35807 0.35912 0.36343 0.37109 0.37434 0.37644 0.38004 0.38381 0.38698 0.39167 0.39318 0.39547 0.40086 0.40683 0.41255 0.41637 0.41910 0.41946 0.42255 0.42313 0.42637 0.42720 0.43239 0.43374 0.43572 0.44219 0.44667 0.45245 0.45529 0.45883 0.46501 0.47335 0.47977 0.48693 0.50190 0.51079 0.54375 0.56523 0.59155 0.63996 0.74024 0.80138 0.91105 0.91972 0.92521 0.98568 1.34518 6.75150 -3.32186172e-11 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 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 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 2.76673 2.51514 2.71272 1.82721 2.72850 1.82932 2.72613 2.68440 2.60039 2.69402 2.72044 2.58106 2.32270 2.55216 1.88649 2.34233 2.62884 1.86807 2.52743 1.87011 2.32145 1.97325 2.88984 2.85228 2.89292 2.76305 2.80710 2.78526 2.41811 2.68092 2.62973 1.91087 2.93413 2.93053 2.06198 2.90806 2.06766 2.06443 2.91608 2.06393 2.06770 2.90357 2.07241 2.06615 2.06600 2.07163 2.88661 2.05896 2.05791 2.87454 2.06290 2.05880 2.94681 2.94985 2.89482 2.06916 2.94930 2.07220 2.06592 2.06976 2.08118 2.06139 2.94443 2.05982 2.94271 2.89947 2.08334 2.93808 2.91605 2.07276 2.97812 2.06322 2.05953 2.05897 2.06240 2.86883 2.06646 2.92809 2.88104 2.07007 2.06388 2.06703 2.06545 2.06445 2.06277 2.06791 2.06699 2.06778 2.06485 2.52543 2.04954 2.55379 2.05628 2.84875 2.82156 2.06404 2.05413 2.63465 2.66466 2.73429 2.05421 2.92311 2.85321 2.07349 2.06423 2.07601 2.71613 2.69103 2.70576 2.70311 2.64717 2.05721 2.06426 2.06705 2.63079 2.63441 2.68235 2.74782 2.63980 2.84360 2.56249 2.04077 2.06410 2.06381 2.06304 2.82431 2.84087 2.06997 2.06089 2.06758 2.06130 2.06875 2.07035 2.18898 1.88718 1.91126 2.02817 2.10716 1.87584 1.97575 1.93781 1.88162 1.80204 1.88041 1.85530 2.01169 1.95945 1.94089 1.88194 1.87386 1.94458 1.99784 2.14533 2.03580 2.05282 1.96876 1.98883 1.79109 1.85735 1.92082 1.93802 1.84185 1.87665 1.97954 1.91437 1.99482 1.85378 1.82977 1.95170 1.93905 1.97036 1.90928 1.86480 1.79852 1.93271 1.96074 1.92193 1.97623 1.87421 1.81267 1.95664 1.91913 1.98136 1.91670 1.87712 1.93136 1.88348 1.89100 1.92051 1.94193 1.89407 1.95972 1.86482 1.88312 1.95103 1.91479 1.88745 2.02124 1.96409 1.78221 1.97908 1.83431 1.85790 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0.22921 -1.85792 -0.83086 1.27993 -2.91026 3.11581 -1.05659 1.03641 1.10755 -3.06485 -0.97185 -2.80004 1.16982 -0.83246 1.34246 -0.97086 -2.97315 -0.74992 -3.06324 1.21766 -1.04979 3.01613 1.01357 1.06894 -1.14833 3.13229 -3.10475 0.96117 -1.04139 0.78551 2.99765 -1.19326 3.08839 -0.98265 1.10962 -1.17090 1.04123 3.13351 -2.88209 1.28065 -0.81815 1.07824 -1.04220 -3.14101 -0.91902 -3.03946 1.14492 1.19375 -2.83951 -0.77305 -2.90628 -0.65635 1.41010 -0.86140 1.38853 -2.82820 -0.70023 -2.79331 1.39105 -2.93633 1.25378 -0.84505 1.29767 -0.79541 -2.89424 -2.38533 -0.18138 1.87510 1.72742 -2.35182 -0.29534 -0.38103 1.82291 -2.40379 -1.31962 1.81125 2.72418 -0.42813 0.63579 -2.51653 -3.02061 1.18091 -0.92359 0.95701 -1.12465 3.05403 -1.00795 -3.08961 1.08907 -0.94791 2.31351 1.27477 -1.74700 -3.01682 0.24459 0.12461 -3.09002 -3.00659 0.06196 0.17128 -3.03732 -3.09280 -0.01822 3.10556 0.99911 -1.09122 -0.06131 -2.16776 2.02510 -1.31342 1.81258 1.87612 -1.28106 -0.08787 3.03079 3.06968 -0.09485 -0.02236 -3.04918 3.10368 0.07686 3.02235 0.01090 -0.05182 -3.06326 1.35661 -1.71192 -2.94880 0.26586 -0.81526 2.39940 -3.10038 1.08802 -1.01775 1.01542 -1.07936 3.09805 -1.06159 3.12682 1.02104 -0.02667 2.97313 -3.04234 -0.04254 0.18107 -2.93595 -3.08882 0.07734 2.97872 -0.06432 -0.04253 -3.08558 -0.22469 2.83415 3.04480 -0.17954 -3.00899 0.12485 0.02501 -3.12433 0.02665 -3.06767 3.05273 -0.04159 3.04817 -0.06521 -0.08510 3.08470 -3.06942 0.02525 -0.02856 3.06611 -3.07052 0.10559 0.17162 -2.93545 -3.14014 -0.03155 -0.02619 3.08240 -2.00238 0.09820 2.20650 1.16901 -3.01361 -0.90530 -2.83914 0.09024 0.16904 3.09843 2.54524 -0.52879 -0.40552 2.80363 0.18840 -1.93194 2.29385 3.11993 0.99958 -1.05781 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000057 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.569631e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 13 13 13 13 15 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 23 24 24 24 25 25 25 25 26 26 27 27 28 28 29 29 30 30 30 31 31 31 32 32 33 33 33 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 40 40 41 42 42 43 44 44 45 45 46 46 47 47 47 48 48 48 49 49 51 51 51 52 54 55 55 57 57 58 58 60 60 60 61 61 63 63 63 64 64 64 29 41 26 99 32 104 34 47 43 46 46 54 41 50 123 53 56 124 59 128 62 14 18 23 24 16 27 28 42 52 62 119 19 20 65 21 66 67 22 68 69 22 70 71 72 73 27 74 75 28 76 77 26 29 33 78 30 79 80 81 82 83 31 84 32 36 85 34 37 86 35 87 88 89 90 39 91 38 40 92 93 94 95 96 97 98 100 101 102 43 103 45 105 51 44 106 107 50 52 58 108 53 60 109 110 111 49 50 55 53 54 112 113 114 56 57 56 59 59 63 61 115 116 117 118 62 64 120 121 122 125 126 127 1.4641 1.331 1.4355 0.9669 1.4439 0.968 1.4426 1.4205 1.3761 1.4256 1.4396 1.3658 1.2291 1.3505 0.9983 1.2395 1.3911 0.9885 1.3375 0.9896 1.2285 1.0442 1.5292 1.5094 1.5309 1.4621 1.4855 1.4739 1.2796 1.4187 1.3916 1.0112 1.5527 1.5508 1.0912 1.5389 1.0942 1.0925 1.5431 1.0922 1.0942 1.5365 1.0967 1.0934 1.0933 1.0963 1.5275 1.0896 1.089 1.5211 1.0916 1.0895 1.5594 1.561 1.5319 1.095 1.5607 1.0966 1.0932 1.0953 1.1013 1.0908 1.5581 1.09 1.5572 1.5343 1.1025 1.5548 1.5431 1.0969 1.576 1.0918 1.0899 1.0896 1.0914 1.5181 1.0935 1.5495 1.5246 1.0954 1.0922 1.0938 1.093 1.0925 1.0916 1.0943 1.0938 1.0942 1.0927 1.3364 1.0846 1.3514 1.0881 1.5075 1.4931 1.0922 1.087 1.3942 1.4101 1.4469 1.087 1.5468 1.5099 1.0972 1.0923 1.0986 1.4373 1.424 1.4318 1.4304 1.4008 1.0886 1.0924 1.0938 1.3922 1.3941 1.4194 1.4541 1.3969 1.5048 1.356 1.0799 1.0923 1.0921 1.0917 1.4946 1.5033 1.0954 1.0906 1.0941 1.0908 1.0947 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 26 32 34 43 46 50 56 59 14 14 14 18 18 23 16 16 27 15 52 52 62 13 13 13 19 19 20 18 18 18 21 21 66 18 18 18 22 22 68 19 19 19 22 22 70 20 20 20 21 21 72 13 13 13 27 27 74 13 13 13 28 28 76 26 26 26 29 29 33 2 2 2 25 25 30 15 15 15 23 23 80 15 15 15 24 24 82 1 1 1 25 25 31 26 26 26 32 32 36 29 29 29 34 34 37 3 3 3 30 30 35 25 25 25 88 88 89 4 4 4 31 31 39 32 32 32 38 38 40 30 30 30 93 93 94 31 31 31 96 96 97 35 35 35 100 100 101 34 34 43 35 35 45 1 1 7 16 16 44 5 5 39 42 42 50 40 40 58 5 5 5 6 6 53 4 4 4 109 109 110 49 49 50 48 48 53 8 8 44 41 41 41 112 112 113 17 17 44 9 9 46 6 6 49 48 48 56 10 10 52 54 54 59 45 45 61 11 11 55 46 46 46 116 116 117 58 58 62 12 12 17 57 57 57 120 120 121 61 61 61 125 125 126 1 2 3 4 5 6 8 10 11 13 13 13 13 13 13 15 15 15 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 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 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 46 46 46 47 47 47 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 51 51 51 52 52 52 53 53 53 54 54 54 55 55 55 56 56 56 57 57 57 58 58 58 59 59 59 60 60 60 60 60 60 61 61 61 62 62 62 63 63 63 63 63 63 64 64 64 64 64 64 41 99 104 47 46 54 123 124 128 18 23 24 23 24 24 27 28 28 42 62 119 119 19 20 65 20 65 65 21 66 67 66 67 67 22 68 69 68 69 69 22 70 71 70 71 71 21 72 73 72 73 73 27 74 75 74 75 75 28 76 77 76 77 77 29 33 78 33 78 78 25 30 79 30 79 79 23 80 81 80 81 81 24 82 83 82 83 83 25 31 84 31 84 84 32 36 85 36 85 85 34 37 86 37 86 86 30 35 87 35 87 87 88 89 90 89 90 90 31 39 91 39 91 91 38 40 92 40 92 92 93 94 95 94 95 95 96 97 98 97 98 98 100 101 102 101 102 102 43 103 103 45 105 105 7 51 51 44 106 106 39 107 107 50 52 52 58 108 108 6 53 60 53 60 60 109 110 111 110 111 111 50 55 55 53 54 54 44 48 48 112 113 114 113 114 114 44 56 56 46 49 49 49 57 57 56 59 59 52 55 55 59 63 63 61 115 115 55 57 57 116 117 118 117 118 118 62 64 64 17 61 61 120 121 122 121 122 122 125 126 127 126 127 127 125.4193 108.1272 109.507 116.2054 120.7315 107.4777 113.2022 111.0285 107.8086 103.2491 107.7397 106.3009 115.2613 112.268 111.205 107.8273 107.3644 111.4162 114.4678 122.9183 116.643 117.6177 112.8018 113.9514 102.6216 106.4184 110.0547 111.0402 105.5301 107.5242 113.4195 109.6853 114.2947 106.2137 104.838 111.824 111.0997 112.8933 109.3937 106.8454 103.0479 110.7359 112.342 110.1182 113.2295 107.3844 103.8581 112.107 109.9578 113.5237 109.819 107.5512 110.659 107.9154 108.3461 110.0369 111.2646 108.5223 112.2836 106.8461 107.8946 111.7858 109.7097 108.1429 115.8084 112.5343 102.113 113.393 105.0983 106.4498 105.1375 108.7749 109.3507 122.1592 105.0252 105.9554 114.7213 108.9086 108.6295 107.5623 109.5369 107.2265 110.6056 111.6893 108.3678 110.6473 108.1373 107.2417 107.1297 110.7588 108.3508 114.689 109.0386 106.7251 114.9537 112.571 103.1228 113.8374 104.208 106.7958 114.5183 108.856 106.3765 112.614 107.2047 106.788 109.4991 113.7996 103.812 111.3715 109.8107 108.237 109.8856 112.1769 111.4068 108.6213 107.5888 106.9931 111.5153 112.7034 102.8761 113.8699 108.6362 106.4281 110.5536 119.0774 106.2113 108.2745 107.1371 104.8374 112.2192 111.937 108.9311 107.897 106.9692 108.7144 110.7337 110.9533 112.036 108.0048 107.3547 107.5763 110.472 110.5675 111.7038 107.8175 107.9297 108.2172 122.692 120.2978 117.0075 130.0151 113.4703 116.1925 117.5873 120.657 121.7407 128.4666 114.4477 117.0352 119.7624 116.5927 123.5212 120.9373 118.3743 120.6823 124.1659 117.5256 118.2013 109.5083 100.1886 114.561 104.2763 110.411 116.9967 111.8895 106.4077 112.8723 108.8875 108.339 108.316 123.378 117.1185 119.1168 133.2026 120.0195 106.3992 116.5395 123.4093 120.0372 108.4386 111.6419 110.4582 109.4762 109.1294 107.6659 119.4844 120.1234 120.0633 122.3946 131.7751 105.6634 113.7744 121.596 124.6281 119.3248 119.1353 121.2918 120.0673 119.324 120.5539 115.5334 123.1387 121.3078 128.922 113.8557 116.8353 120.8274 116.0669 123.0784 109.7902 111.2146 108.9646 108.443 109.0144 109.3824 117.0922 125.9262 115.9465 121.5489 121.4343 116.9 111.0203 110.6953 110.9025 108.3312 107.0244 108.7447 112.0871 110.6238 110.523 108.6938 108.0809 106.6418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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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 41 41 41 29 29 99 99 99 104 104 104 47 47 47 34 34 34 46 46 43 43 43 54 54 54 46 46 123 123 124 124 128 128 14 14 14 23 23 23 24 24 24 14 14 14 18 18 18 24 24 24 14 14 14 18 18 18 23 23 23 27 28 16 16 16 28 28 28 16 16 16 27 27 27 15 15 62 62 119 119 52 52 119 119 13 13 13 20 20 20 65 65 65 13 13 13 19 19 19 65 65 65 18 18 18 66 66 66 67 67 67 18 18 18 68 68 68 69 69 69 19 19 19 70 70 70 71 71 71 13 13 13 74 74 74 75 75 75 13 13 13 76 76 76 77 77 77 29 29 29 33 33 33 78 78 78 26 26 26 33 33 33 78 78 78 26 26 26 29 29 29 78 78 78 2 2 2 25 25 25 79 79 79 1 1 1 25 25 25 84 84 84 26 26 26 36 36 36 85 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29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 39 39 39 39 40 40 40 40 41 41 41 41 41 41 42 42 42 42 44 44 44 44 44 44 44 44 45 45 45 45 46 46 46 46 46 46 46 46 46 46 46 46 46 46 46 48 48 48 48 48 48 48 48 48 48 48 48 49 49 49 49 49 49 49 49 52 52 52 52 54 54 54 54 55 55 55 55 55 55 55 55 57 57 57 57 57 57 57 57 57 57 58 58 58 58 61 61 61 61 61 61 61 61 61 29 29 29 41 41 26 26 26 32 32 32 34 34 34 47 47 47 43 43 46 46 46 46 46 46 54 54 50 50 56 56 59 59 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 16 16 27 27 27 27 27 27 28 28 28 28 28 28 42 42 52 52 52 52 62 62 62 62 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 36 36 36 36 36 36 36 36 36 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 35 35 35 35 35 35 35 35 35 39 39 39 39 39 39 38 38 38 38 38 38 38 38 38 40 40 40 40 40 40 43 43 43 43 45 45 45 45 51 51 51 51 51 51 44 44 44 44 50 50 50 50 52 52 52 52 58 58 58 58 53 53 53 53 53 53 60 60 60 60 60 60 60 60 60 49 49 49 49 50 50 50 50 55 55 55 55 53 53 53 53 54 54 54 54 56 56 56 56 57 57 57 57 56 56 56 56 59 59 59 59 59 59 59 59 63 63 63 63 63 63 61 61 61 61 62 62 62 62 64 64 64 64 64 25 31 84 7 51 25 30 79 30 35 87 31 39 91 109 110 111 39 107 6 53 60 5 53 60 49 57 44 48 52 55 55 57 19 20 65 19 20 65 19 20 65 27 74 75 27 74 75 27 74 75 28 76 77 28 76 77 28 76 77 42 42 23 80 81 23 80 81 24 82 83 24 82 83 44 106 44 56 44 56 12 61 12 61 21 66 67 21 66 67 21 66 67 22 68 69 22 68 69 22 68 69 22 70 71 22 70 71 22 70 71 21 72 73 21 72 73 21 72 73 20 72 73 20 72 73 20 72 73 15 80 81 15 80 81 15 80 81 15 82 83 15 82 83 15 82 83 2 30 79 2 30 79 2 30 79 1 31 84 1 31 84 1 31 84 88 89 90 88 89 90 88 89 90 32 36 85 32 36 85 32 36 85 34 37 86 34 37 86 34 37 86 3 35 87 3 35 87 3 35 87 93 94 95 93 94 95 93 94 95 4 39 91 4 39 91 4 39 91 96 97 98 96 97 98 96 97 98 38 40 92 38 40 92 38 40 92 43 103 43 103 43 103 100 101 102 100 101 102 100 101 102 45 105 45 105 45 105 5 107 5 107 58 108 58 108 112 113 114 112 113 114 50 52 50 52 8 48 8 48 17 56 17 56 61 115 61 115 9 49 9 49 9 49 116 117 118 116 117 118 116 117 118 53 54 53 54 8 44 8 44 56 59 56 59 9 46 9 46 6 57 6 57 10 55 10 55 59 63 59 63 10 52 10 52 11 57 11 57 11 55 11 55 120 121 122 120 121 122 62 64 62 64 12 17 12 17 125 126 127 125 126 148.8437 -85.4063 31.3359 177.9418 -3.4478 -166.3354 61.2603 -54.0236 82.7942 -42.5643 -159.9932 78.8206 -50.7061 -164.918 62.274 -178.9111 -60.2405 -141.2786 42.6221 55.4441 164.6813 -69.2163 92.0787 -14.4079 -140.8828 8.8483 -170.7229 176.3947 -2.2428 -68.6466 108.6781 -5.0379 173.1172 -61.1547 177.3622 57.2265 56.0536 -65.4295 174.4348 -175.2345 63.2824 -56.8532 -72.5055 47.9405 165.2597 172.8477 -66.7063 50.6128 43.6118 164.0579 -78.623 128.5971 5.6981 -110.384 -119.207 117.8939 1.8118 11.5986 -111.3005 132.6174 -128.9517 110.8872 -109.9473 10.6395 127.1157 7.6264 128.2131 -115.3106 167.4172 43.7094 -74.2062 49.5641 -74.1437 167.9407 1.0365 178.3483 136.421 -50.1591 -63.0812 110.3387 -35.9067 140.2176 163.7733 -20.1024 -113.235 129.7399 12.6191 12.425 -104.6002 138.279 132.8235 15.7984 -101.3224 137.6963 -99.6477 19.6348 12.7379 135.3939 -105.3236 -107.0228 15.6332 134.9157 -32.8205 84.907 -155.027 82.7319 -159.5407 -39.4747 -158.1336 -40.4062 79.6599 -33.2046 -156.1558 84.2543 -155.165 81.8838 -37.7061 86.0093 -36.9419 -156.5317 40.9329 162.9479 -76.6225 -77.2282 44.7868 165.2164 162.5406 -75.4444 44.9852 -56.41 -177.7363 66.0379 -175.5827 63.091 -53.1348 64.1009 -57.2254 -173.4513 -61.2447 63.0612 -179.7616 58.8261 -176.868 -59.6908 178.7859 -56.9082 60.269 -44.3682 79.9603 -159.7104 -177.0662 -52.7377 67.5916 69.1922 -166.4794 -46.1501 -111.675 124.9656 5.3815 20.6259 -102.7334 137.6825 136.4925 13.1331 -106.451 -47.6046 73.3344 -166.7455 178.5231 -60.5379 59.3822 63.4582 -175.6028 -55.6827 -160.4308 67.0257 -47.6968 76.9173 -55.6261 -170.3487 -42.9674 -175.5108 69.7666 -60.1484 172.8119 58.0734 61.2459 -65.7937 179.4677 -177.8886 55.0717 -59.6668 45.006 171.7521 -68.3694 176.9516 -56.3023 63.5762 -67.0883 59.6578 179.5364 -165.1319 73.3758 -46.8767 61.7783 -59.7141 -179.9666 -52.6562 -174.1486 65.599 68.3968 -162.6917 -44.2926 -166.5176 -37.6061 80.793 -49.3547 79.5568 -162.0441 -40.1204 -160.045 79.7008 -168.2396 71.8358 -48.4184 74.3505 -45.5741 -165.8282 -136.6689 -10.3923 107.4353 98.9743 -134.7491 -16.9215 -21.8313 104.4453 -137.7271 -75.6089 103.7769 156.0841 -24.5301 36.4279 -144.1864 -173.0683 67.6613 -52.918 54.8326 -64.4378 174.9828 -57.7511 -177.0215 62.3992 -54.311 132.5542 73.0389 -100.0959 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 812.5225000000008 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Gaussian 16 GINC-SANTANA 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 0 812.5225000000008 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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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 13 13 13 13 15 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 23 24 24 24 25 25 25 25 26 26 27 27 28 28 29 29 30 30 30 31 31 31 32 32 33 33 33 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 40 40 41 42 42 43 44 44 45 45 46 46 47 47 47 48 48 48 49 49 51 51 51 52 54 55 55 57 57 58 58 60 60 60 61 61 63 63 63 64 64 64 29 41 26 99 32 104 34 47 43 46 46 54 41 50 123 53 56 124 59 128 62 14 18 23 24 16 27 28 42 52 62 119 19 20 65 21 66 67 22 68 69 22 70 71 72 73 27 74 75 28 76 77 26 29 33 78 30 79 80 81 82 83 31 84 32 36 85 34 37 86 35 87 88 89 90 39 91 38 40 92 93 94 95 96 97 98 100 101 102 43 103 45 105 51 44 106 107 50 52 58 108 53 60 109 110 111 49 50 55 53 54 112 113 114 56 57 56 59 59 63 61 115 116 117 118 62 64 120 121 122 125 126 127 1.4641 1.331 1.4355 0.9669 1.4439 0.968 1.4426 1.4205 1.3761 1.4256 1.4396 1.3658 1.2291 1.3505 0.9983 1.2395 1.3911 0.9885 1.3375 0.9896 1.2285 1.0442 1.5292 1.5094 1.5309 1.4621 1.4855 1.4739 1.2796 1.4187 1.3916 1.0112 1.5527 1.5508 1.0912 1.5389 1.0942 1.0925 1.5431 1.0922 1.0942 1.5365 1.0967 1.0934 1.0933 1.0963 1.5275 1.0896 1.089 1.5211 1.0916 1.0895 1.5594 1.561 1.5319 1.095 1.5607 1.0966 1.0932 1.0953 1.1013 1.0908 1.5581 1.09 1.5572 1.5343 1.1025 1.5548 1.5431 1.0969 1.576 1.0918 1.0899 1.0896 1.0914 1.5181 1.0935 1.5495 1.5246 1.0954 1.0922 1.0938 1.093 1.0925 1.0916 1.0943 1.0938 1.0942 1.0927 1.3364 1.0846 1.3514 1.0881 1.5075 1.4931 1.0922 1.087 1.3942 1.4101 1.4469 1.087 1.5468 1.5099 1.0972 1.0923 1.0986 1.4373 1.424 1.4318 1.4304 1.4008 1.0886 1.0924 1.0938 1.3922 1.3941 1.4194 1.4541 1.3969 1.5048 1.356 1.0799 1.0923 1.0921 1.0917 1.4946 1.5033 1.0954 1.0906 1.0941 1.0908 1.0947 1.0956 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 29 26 32 34 43 46 50 56 59 14 14 14 18 18 23 16 16 27 15 52 52 62 13 13 13 19 19 20 18 18 18 21 21 66 18 18 18 22 22 68 19 19 19 22 22 70 20 20 20 21 21 72 13 13 13 27 27 74 13 13 13 28 28 76 26 26 26 29 29 33 2 2 2 25 25 30 15 15 15 23 23 80 15 15 15 24 24 82 1 1 1 25 25 31 26 26 26 32 32 36 29 29 29 34 34 37 3 3 3 30 30 35 25 25 25 88 88 89 4 4 4 31 31 39 32 32 32 38 38 40 30 30 30 93 93 94 31 31 31 96 96 97 35 35 35 100 100 101 34 34 43 35 35 45 1 1 7 16 16 44 5 5 39 42 42 50 40 40 58 5 5 5 6 6 53 4 4 4 109 109 110 49 49 50 48 48 53 8 8 44 41 41 41 112 112 113 17 17 44 9 9 46 6 6 49 48 48 56 10 10 52 54 54 59 45 45 61 11 11 55 46 46 46 116 116 117 58 58 62 12 12 17 57 57 57 120 120 121 61 61 61 125 125 126 1 2 3 4 5 6 8 10 11 13 13 13 13 13 13 15 15 15 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 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 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 46 46 46 47 47 47 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 51 51 51 52 52 52 53 53 53 54 54 54 55 55 55 56 56 56 57 57 57 58 58 58 59 59 59 60 60 60 60 60 60 61 61 61 62 62 62 63 63 63 63 63 63 64 64 64 64 64 64 41 99 104 47 46 54 123 124 128 18 23 24 23 24 24 27 28 28 42 62 119 119 19 20 65 20 65 65 21 66 67 66 67 67 22 68 69 68 69 69 22 70 71 70 71 71 21 72 73 72 73 73 27 74 75 74 75 75 28 76 77 76 77 77 29 33 78 33 78 78 25 30 79 30 79 79 23 80 81 80 81 81 24 82 83 82 83 83 25 31 84 31 84 84 32 36 85 36 85 85 34 37 86 37 86 86 30 35 87 35 87 87 88 89 90 89 90 90 31 39 91 39 91 91 38 40 92 40 92 92 93 94 95 94 95 95 96 97 98 97 98 98 100 101 102 101 102 102 43 103 103 45 105 105 7 51 51 44 106 106 39 107 107 50 52 52 58 108 108 6 53 60 53 60 60 109 110 111 110 111 111 50 55 55 53 54 54 44 48 48 112 113 114 113 114 114 44 56 56 46 49 49 49 57 57 56 59 59 52 55 55 59 63 63 61 115 115 55 57 57 116 117 118 117 118 118 62 64 64 17 61 61 120 121 122 121 122 122 125 126 127 126 127 127 125.4193 108.1272 109.507 116.2054 120.7315 107.4777 113.2022 111.0285 107.8086 103.2491 107.7397 106.3009 115.2613 112.268 111.205 107.8273 107.3644 111.4162 114.4678 122.9183 116.643 117.6177 112.8018 113.9514 102.6216 106.4184 110.0547 111.0402 105.5301 107.5242 113.4195 109.6853 114.2947 106.2137 104.838 111.824 111.0997 112.8933 109.3937 106.8454 103.0479 110.7359 112.342 110.1182 113.2295 107.3844 103.8581 112.107 109.9578 113.5237 109.819 107.5512 110.659 107.9154 108.3461 110.0369 111.2646 108.5223 112.2836 106.8461 107.8946 111.7858 109.7097 108.1429 115.8084 112.5343 102.113 113.393 105.0983 106.4498 105.1375 108.7749 109.3507 122.1592 105.0252 105.9554 114.7213 108.9086 108.6295 107.5623 109.5369 107.2265 110.6056 111.6893 108.3678 110.6473 108.1373 107.2417 107.1297 110.7588 108.3508 114.689 109.0386 106.7251 114.9537 112.571 103.1228 113.8374 104.208 106.7958 114.5183 108.856 106.3765 112.614 107.2047 106.788 109.4991 113.7996 103.812 111.3715 109.8107 108.237 109.8856 112.1769 111.4068 108.6213 107.5888 106.9931 111.5153 112.7034 102.8761 113.8699 108.6362 106.4281 110.5536 119.0774 106.2113 108.2745 107.1371 104.8374 112.2192 111.937 108.9311 107.897 106.9692 108.7144 110.7337 110.9533 112.036 108.0048 107.3547 107.5763 110.472 110.5675 111.7038 107.8175 107.9297 108.2172 122.692 120.2978 117.0075 130.0151 113.4703 116.1925 117.5873 120.657 121.7407 128.4666 114.4477 117.0352 119.7624 116.5927 123.5212 120.9373 118.3743 120.6823 124.1659 117.5256 118.2013 109.5083 100.1886 114.561 104.2763 110.411 116.9967 111.8895 106.4077 112.8723 108.8875 108.339 108.316 123.378 117.1185 119.1168 133.2026 120.0195 106.3992 116.5395 123.4093 120.0372 108.4386 111.6419 110.4582 109.4762 109.1294 107.6659 119.4844 120.1234 120.0633 122.3946 131.7751 105.6634 113.7744 121.596 124.6281 119.3248 119.1353 121.2918 120.0673 119.324 120.5539 115.5334 123.1387 121.3078 128.922 113.8557 116.8353 120.8274 116.0669 123.0784 109.7902 111.2146 108.9646 108.443 109.0144 109.3824 117.0922 125.9262 115.9465 121.5489 121.4343 116.9 111.0203 110.6953 110.9025 108.3312 107.0244 108.7447 112.0871 110.6238 110.523 108.6938 108.0809 106.6418 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 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 41 41 41 29 29 99 99 99 104 104 104 47 47 47 34 34 34 46 46 43 43 43 54 54 54 46 46 123 123 124 124 128 128 14 14 14 23 23 23 24 24 24 14 14 14 18 18 18 24 24 24 14 14 14 18 18 18 23 23 23 27 28 16 16 16 28 28 28 16 16 16 27 27 27 15 15 62 62 119 119 52 52 119 119 13 13 13 20 20 20 65 65 65 13 13 13 19 19 19 65 65 65 18 18 18 66 66 66 67 67 67 18 18 18 68 68 68 69 69 69 19 19 19 70 70 70 71 71 71 13 13 13 74 74 74 75 75 75 13 13 13 76 76 76 77 77 77 29 29 29 33 33 33 78 78 78 26 26 26 33 33 33 78 78 78 26 26 26 29 29 29 78 78 78 2 2 2 25 25 25 79 79 79 1 1 1 25 25 25 84 84 84 26 26 26 36 36 36 85 85 85 26 26 26 32 32 32 85 85 85 29 29 29 37 37 37 86 86 86 29 29 29 34 34 34 86 86 86 3 3 3 30 30 30 87 87 87 4 4 31 31 91 91 32 32 32 40 40 40 92 92 92 32 32 38 38 92 92 34 34 103 103 35 35 105 105 1 1 1 7 7 7 16 16 106 106 42 42 52 52 42 42 50 50 40 40 108 108 5 5 6 6 60 60 5 5 5 6 6 6 53 53 53 50 50 55 55 49 49 55 55 49 49 50 50 48 48 54 54 48 48 53 53 17 17 44 44 6 6 49 49 48 48 59 59 48 48 56 56 54 54 63 63 54 54 54 59 59 59 45 45 115 115 58 58 64 64 58 58 58 62 62 62 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 8 8 10 10 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 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 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 39 39 39 39 40 40 40 40 41 41 41 41 41 41 42 42 42 42 44 44 44 44 44 44 44 44 45 45 45 45 46 46 46 46 46 46 46 46 46 46 46 46 46 46 46 48 48 48 48 48 48 48 48 48 48 48 48 49 49 49 49 49 49 49 49 52 52 52 52 54 54 54 54 55 55 55 55 55 55 55 55 57 57 57 57 57 57 57 57 57 57 58 58 58 58 61 61 61 61 61 61 61 61 61 61 29 29 29 41 41 26 26 26 32 32 32 34 34 34 47 47 47 43 43 46 46 46 46 46 46 54 54 50 50 56 56 59 59 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 16 16 27 27 27 27 27 27 28 28 28 28 28 28 42 42 52 52 52 52 62 62 62 62 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 36 36 36 36 36 36 36 36 36 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 35 35 35 35 35 35 35 35 35 39 39 39 39 39 39 38 38 38 38 38 38 38 38 38 40 40 40 40 40 40 43 43 43 43 45 45 45 45 51 51 51 51 51 51 44 44 44 44 50 50 50 50 52 52 52 52 58 58 58 58 53 53 53 53 53 53 60 60 60 60 60 60 60 60 60 49 49 49 49 50 50 50 50 55 55 55 55 53 53 53 53 54 54 54 54 56 56 56 56 57 57 57 57 56 56 56 56 59 59 59 59 59 59 59 59 63 63 63 63 63 63 61 61 61 61 62 62 62 62 64 64 64 64 64 64 25 31 84 7 51 25 30 79 30 35 87 31 39 91 109 110 111 39 107 6 53 60 5 53 60 49 57 44 48 52 55 55 57 19 20 65 19 20 65 19 20 65 27 74 75 27 74 75 27 74 75 28 76 77 28 76 77 28 76 77 42 42 23 80 81 23 80 81 24 82 83 24 82 83 44 106 44 56 44 56 12 61 12 61 21 66 67 21 66 67 21 66 67 22 68 69 22 68 69 22 68 69 22 70 71 22 70 71 22 70 71 21 72 73 21 72 73 21 72 73 20 72 73 20 72 73 20 72 73 15 80 81 15 80 81 15 80 81 15 82 83 15 82 83 15 82 83 2 30 79 2 30 79 2 30 79 1 31 84 1 31 84 1 31 84 88 89 90 88 89 90 88 89 90 32 36 85 32 36 85 32 36 85 34 37 86 34 37 86 34 37 86 3 35 87 3 35 87 3 35 87 93 94 95 93 94 95 93 94 95 4 39 91 4 39 91 4 39 91 96 97 98 96 97 98 96 97 98 38 40 92 38 40 92 38 40 92 43 103 43 103 43 103 100 101 102 100 101 102 100 101 102 45 105 45 105 45 105 5 107 5 107 58 108 58 108 112 113 114 112 113 114 50 52 50 52 8 48 8 48 17 56 17 56 61 115 61 115 9 49 9 49 9 49 116 117 118 116 117 118 116 117 118 53 54 53 54 8 44 8 44 56 59 56 59 9 46 9 46 6 57 6 57 10 55 10 55 59 63 59 63 10 52 10 52 11 57 11 57 11 55 11 55 120 121 122 120 121 122 62 64 62 64 12 17 12 17 125 126 127 125 126 127 148.8437 -85.4063 31.3359 177.9418 -3.4478 -166.3354 61.2603 -54.0236 82.7942 -42.5643 -159.9932 78.8206 -50.7061 -164.918 62.274 -178.9111 -60.2405 -141.2786 42.6221 55.4441 164.6813 -69.2163 92.0787 -14.4079 -140.8828 8.8483 -170.7229 176.3947 -2.2428 -68.6466 108.6781 -5.0379 173.1172 -61.1547 177.3622 57.2265 56.0536 -65.4295 174.4348 -175.2345 63.2824 -56.8532 -72.5055 47.9405 165.2597 172.8477 -66.7063 50.6128 43.6118 164.0579 -78.623 128.5971 5.6981 -110.384 -119.207 117.8939 1.8118 11.5986 -111.3005 132.6174 -128.9517 110.8872 -109.9473 10.6395 127.1157 7.6264 128.2131 -115.3106 167.4172 43.7094 -74.2062 49.5641 -74.1437 167.9407 1.0365 178.3483 136.421 -50.1591 -63.0812 110.3387 -35.9067 140.2176 163.7733 -20.1024 -113.235 129.7399 12.6191 12.425 -104.6002 138.279 132.8235 15.7984 -101.3224 137.6963 -99.6477 19.6348 12.7379 135.3939 -105.3236 -107.0228 15.6332 134.9157 -32.8205 84.907 -155.027 82.7319 -159.5407 -39.4747 -158.1336 -40.4062 79.6599 -33.2046 -156.1558 84.2543 -155.165 81.8838 -37.7061 86.0093 -36.9419 -156.5317 40.9329 162.9479 -76.6225 -77.2282 44.7868 165.2164 162.5406 -75.4444 44.9852 -56.41 -177.7363 66.0379 -175.5827 63.091 -53.1348 64.1009 -57.2254 -173.4513 -61.2447 63.0612 -179.7616 58.8261 -176.868 -59.6908 178.7859 -56.9082 60.269 -44.3682 79.9603 -159.7104 -177.0662 -52.7377 67.5916 69.1922 -166.4794 -46.1501 -111.675 124.9656 5.3815 20.6259 -102.7334 137.6825 136.4925 13.1331 -106.451 -47.6046 73.3344 -166.7455 178.5231 -60.5379 59.3822 63.4582 -175.6028 -55.6827 -160.4308 67.0257 -47.6968 76.9173 -55.6261 -170.3487 -42.9674 -175.5108 69.7666 -60.1484 172.8119 58.0734 61.2459 -65.7937 179.4677 -177.8886 55.0717 -59.6668 45.006 171.7521 -68.3694 176.9516 -56.3023 63.5762 -67.0883 59.6578 179.5364 -165.1319 73.3758 -46.8767 61.7783 -59.7141 -179.9666 -52.6562 -174.1486 65.599 68.3968 -162.6917 -44.2926 -166.5176 -37.6061 80.793 -49.3547 79.5568 -162.0441 -40.1204 -160.045 79.7008 -168.2396 71.8358 -48.4184 74.3505 -45.5741 -165.8282 -136.6689 -10.3923 107.4353 98.9743 -134.7491 -16.9215 -21.8313 104.4453 -137.7271 -75.6089 103.7769 156.0841 -24.5301 36.4279 -144.1864 -173.0683 67.6613 -52.918 54.8326 -64.4378 174.9828 -57.7511 -177.0215 62.3992 -54.311 132.5542 73.0389 -100.0959 -172.8509 14.0143 7.1393 -177.0451 -172.2654 3.5502 9.8138 -174.0255 -177.2048 -1.0441 177.9348 57.2444 -62.5228 -3.5134 -124.2038 116.029 -75.2535 103.853 107.4939 -73.3996 -5.0348 173.6514 175.8794 -5.4345 -1.2809 -174.7048 177.8279 4.404 173.1677 0.6246 -2.9689 -175.512 77.7281 -98.0857 -168.9537 15.2325 -46.711 137.4752 -177.6387 62.3392 -58.3126 58.1794 -61.8427 177.5055 -60.8246 179.1533 58.5016 -1.5276 170.348 -174.3127 -2.437 10.3749 -168.2171 -176.9765 4.4315 170.6682 -3.6855 -2.437 -176.7907 -12.8742 162.3848 174.454 -10.2869 -172.4026 7.1534 1.4329 -179.011 1.5267 -175.7646 174.9083 -2.3831 174.6474 -3.7364 -4.8757 176.7405 -175.8647 1.4467 -1.6365 175.6749 -175.9279 6.05 9.8332 -168.1889 -179.9167 -1.8075 -1.5007 176.6086 -114.7268 5.6271 126.424 66.9801 -172.6659 -51.8691 -162.6706 5.1707 9.6854 177.5267 145.8318 -30.2972 -23.2345 160.6365 10.7944 -110.6923 131.4279 178.7582 57.2715 -60.6083 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate 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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 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. 0.00029 0.00052 0.00055 0.00089 0.00119 0.00141 0.00207 0.00218 0.00232 0.00247 0.00267 0.00286 0.00329 0.00353 0.00360 0.00368 0.00414 0.00430 0.00459 0.00486 0.00521 0.00609 0.00668 0.00709 0.00745 0.00760 0.00836 0.00911 0.00969 0.00996 0.01065 0.01105 0.01158 0.01301 0.01318 0.01365 0.01399 0.01437 0.01501 0.01511 0.01555 0.01584 0.01615 0.01692 0.01733 0.01825 0.01846 0.01944 0.02003 0.02137 0.02180 0.02297 0.02371 0.02430 0.02532 0.02626 0.02833 0.02941 0.03034 0.03061 0.03380 0.03538 0.03596 0.03639 0.03795 0.03847 0.03882 0.03896 0.03971 0.03999 0.04032 0.04073 0.04115 0.04143 0.04195 0.04241 0.04259 0.04312 0.04346 0.04372 0.04415 0.04437 0.04440 0.04484 0.04530 0.04549 0.04559 0.04586 0.04593 0.04623 0.04642 0.04662 0.04682 0.04697 0.04715 0.04748 0.04783 0.04858 0.04880 0.04900 0.05026 0.05073 0.05112 0.05185 0.05321 0.05350 0.05486 0.05551 0.05564 0.05585 0.05644 0.05671 0.05736 0.05745 0.05793 0.05838 0.05895 0.05990 0.06109 0.06148 0.06184 0.06274 0.06309 0.06407 0.06570 0.06641 0.06738 0.06833 0.06869 0.07133 0.07152 0.07491 0.07592 0.07780 0.07913 0.08078 0.08170 0.08507 0.08647 0.08814 0.08881 0.09045 0.09099 0.09237 0.09387 0.09447 0.09951 0.10013 0.11002 0.11076 0.11415 0.11639 0.11780 0.11924 0.12052 0.12103 0.12154 0.12206 0.12238 0.12293 0.12313 0.12377 0.12473 0.12519 0.12768 0.12960 0.13048 0.13096 0.13347 0.13709 0.13762 0.13793 0.14155 0.14187 0.14351 0.14475 0.14643 0.14706 0.14760 0.14791 0.14923 0.15020 0.15058 0.15246 0.15324 0.15575 0.15616 0.15727 0.15822 0.15992 0.16221 0.16331 0.16483 0.16756 0.17143 0.17389 0.17566 0.17686 0.17948 0.18072 0.18171 0.18394 0.18480 0.18588 0.18688 0.18777 0.18893 0.19046 0.19109 0.19185 0.19340 0.19456 0.19601 0.19709 0.19875 0.20135 0.20149 0.20349 0.20513 0.20714 0.20979 0.21004 0.21202 0.21410 0.21444 0.21474 0.21971 0.22288 0.22454 0.22501 0.22827 0.23070 0.23178 0.23232 0.23330 0.23390 0.23713 0.24022 0.24162 0.24643 0.24828 0.25031 0.25661 0.25967 0.26180 0.26397 0.26427 0.26683 0.26880 0.27158 0.27403 0.27543 0.27831 0.28125 0.28277 0.28597 0.28655 0.28970 0.29004 0.29139 0.29468 0.29524 0.29787 0.30008 0.30477 0.30646 0.30771 0.31029 0.31334 0.31557 0.31794 0.31899 0.32184 0.32324 0.32536 0.32701 0.32765 0.32802 0.32956 0.33059 0.33181 0.33263 0.33283 0.33312 0.33452 0.33540 0.33588 0.33619 0.33690 0.33693 0.33780 0.33849 0.33881 0.33910 0.33935 0.34032 0.34088 0.34161 0.34201 0.34247 0.34288 0.34309 0.34343 0.34403 0.34421 0.34475 0.34501 0.34527 0.34559 0.34581 0.34637 0.34664 0.34686 0.34694 0.34735 0.34772 0.34831 0.34876 0.34945 0.35053 0.35070 0.35075 0.35132 0.35189 0.35234 0.35257 0.35331 0.35404 0.35420 0.35496 0.35645 0.35681 0.35747 0.35966 0.36037 0.36133 0.36236 0.36355 0.36497 0.36929 0.37062 0.37143 0.37707 0.37791 0.38267 0.39081 0.39842 0.39954 0.40703 0.41131 0.41268 0.42150 0.42693 0.44206 0.44680 0.45907 0.46725 0.47063 0.47831 0.49891 0.51741 0.52124 0.52150 0.54539 0.55798 0.56078 0.59661 0.60257 0.63205 0.69642 0.74163 0.77766 0.80228 0.81716 0.82349 1.08305 1.32984 6.22577 Angle between quadratic step and forces= 81.18 degrees. 1 2 0.00001739 0.00000002 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 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 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 2.76673 2.51514 2.71272 1.82721 2.72850 1.82932 2.72613 2.68440 2.60039 2.69402 2.72044 2.58106 2.32270 2.55216 1.88649 2.34233 2.62884 1.86807 2.52743 1.87011 2.32145 1.97325 2.88984 2.85228 2.89292 2.76305 2.80710 2.78526 2.41811 2.68092 2.62973 1.91087 2.93413 2.93053 2.06198 2.90806 2.06766 2.06443 2.91608 2.06393 2.06770 2.90357 2.07241 2.06615 2.06600 2.07163 2.88661 2.05896 2.05791 2.87454 2.06290 2.05880 2.94681 2.94985 2.89482 2.06916 2.94930 2.07220 2.06592 2.06976 2.08118 2.06139 2.94443 2.05982 2.94271 2.89947 2.08334 2.93808 2.91605 2.07276 2.97812 2.06322 2.05953 2.05897 2.06240 2.86883 2.06646 2.92809 2.88104 2.07007 2.06388 2.06703 2.06545 2.06445 2.06277 2.06791 2.06699 2.06778 2.06485 2.52543 2.04954 2.55379 2.05628 2.84875 2.82156 2.06404 2.05413 2.63465 2.66466 2.73429 2.05421 2.92311 2.85321 2.07349 2.06423 2.07601 2.71613 2.69103 2.70576 2.70311 2.64717 2.05721 2.06426 2.06705 2.63079 2.63441 2.68235 2.74782 2.63980 2.84360 2.56249 2.04077 2.06410 2.06381 2.06304 2.82431 2.84087 2.06997 2.06089 2.06758 2.06130 2.06875 2.07035 2.18898 1.88718 1.91126 2.02817 2.10716 1.87584 1.97575 1.93781 1.88162 1.80204 1.88041 1.85530 2.01169 1.95945 1.94089 1.88194 1.87386 1.94458 1.99784 2.14533 2.03580 2.05282 1.96876 1.98883 1.79109 1.85735 1.92082 1.93802 1.84185 1.87665 1.97954 1.91437 1.99482 1.85378 1.82977 1.95170 1.93905 1.97036 1.90928 1.86480 1.79852 1.93271 1.96074 1.92193 1.97623 1.87421 1.81267 1.95664 1.91913 1.98136 1.91670 1.87712 1.93136 1.88348 1.89100 1.92051 1.94193 1.89407 1.95972 1.86482 1.88312 1.95103 1.91479 1.88745 2.02124 1.96409 1.78221 1.97908 1.83431 1.85790 1.83500 1.89848 1.90853 2.13208 1.83304 1.84927 2.00226 1.90081 1.89594 1.87732 1.91178 1.87146 1.93043 1.94935 1.89138 1.93116 1.88735 1.87172 1.86977 1.93311 1.89108 2.00170 1.90308 1.86270 2.00632 1.96474 1.79983 1.98684 1.81877 1.86394 1.99872 1.89990 1.85662 1.96548 1.87107 1.86380 1.91112 1.98618 1.81186 1.94380 1.91656 1.88909 1.91787 1.95786 1.94442 1.89580 1.87778 1.86738 1.94631 1.96705 1.79553 1.98740 1.89606 1.85752 1.92952 2.07829 1.85374 1.88975 1.86990 1.82976 1.95859 1.95367 1.90121 1.88316 1.86696 1.89742 1.93267 1.93650 1.95540 1.88504 1.87369 1.87756 1.92810 1.92977 1.94960 1.88177 1.88373 1.88875 2.14138 2.09959 2.04217 2.26919 1.98043 2.02794 2.05229 2.10586 2.12478 2.24217 1.99749 2.04265 2.09025 2.03493 2.15585 2.11075 2.06602 2.10630 2.16710 2.05121 2.06300 1.91128 1.74862 1.99947 1.81996 1.92704 2.04198 1.95284 1.85716 1.96999 1.90044 1.89087 1.89047 2.15335 2.04410 2.07898 2.32482 2.09473 1.85702 2.03400 2.15390 2.09504 1.89261 1.94852 1.92786 1.91072 1.90467 1.87912 2.08540 2.09655 2.09550 2.13619 2.29991 1.84417 1.98574 2.12225 2.17517 2.08261 2.07930 2.11694 2.09557 2.08260 2.10406 2.01644 2.14918 2.11722 2.25011 1.98716 2.03916 2.10884 2.02575 2.14812 1.91620 1.94106 1.90179 1.89269 1.90266 1.90908 2.04365 2.19783 2.02365 2.12143 2.11943 2.04029 1.93767 1.93200 1.93561 1.89074 1.86793 1.89795 1.95629 1.93075 1.92899 1.89706 1.88637 1.86125 2.59781 -1.49062 0.54691 3.10567 -0.06018 -2.90310 1.06919 -0.94289 1.44503 -0.74289 -2.79241 1.37568 -0.88499 -2.87836 1.08689 -3.12259 -1.05140 -2.46578 0.74390 0.96768 2.87423 -1.20805 1.60708 -0.25147 -2.45887 0.15443 -2.97968 3.07867 -0.03914 -1.19811 1.89679 -0.08793 3.02146 -1.06735 3.09555 0.99879 0.97832 -1.14196 3.04446 -3.05842 1.10449 -0.99228 -1.26546 0.83672 2.88433 3.01676 -1.16424 0.88336 0.76117 2.86335 -1.37223 2.24444 0.09945 -1.92656 -2.08056 2.05764 0.03162 0.20243 -1.94256 2.31461 -2.25063 1.93535 -1.91894 0.18569 2.21859 0.13311 2.23774 -2.01255 2.92198 0.76287 -1.29514 0.86506 -1.29405 2.93112 0.01809 3.11277 2.38100 -0.87544 -1.10097 1.92577 -0.62669 2.44726 2.85838 -0.35085 -1.97632 2.26439 0.22024 0.21686 -1.82562 2.41342 2.31821 0.27573 -1.76841 2.40325 -1.73918 0.34269 0.22232 2.36307 -1.83824 -1.86790 0.27285 2.35472 -0.57282 1.48191 -2.70573 1.44394 -2.78451 -0.68896 -2.75995 -0.70522 1.39033 -0.57953 -2.72543 1.47052 -2.70814 1.42914 -0.65810 1.50115 -0.64476 -2.73199 0.71441 2.84398 -1.33731 -1.34789 0.78168 2.88357 2.83687 -1.31675 0.78514 -0.98454 -3.10208 1.15258 -3.06450 1.10115 -0.92738 1.11877 -0.99877 -3.02730 -1.06892 1.10063 -3.13743 1.02671 -3.08693 -1.04180 3.12040 -0.99324 1.05189 -0.77437 1.39557 -2.78747 -3.09039 -0.92045 1.17970 1.20763 -2.90561 -0.80547 -1.94910 2.18106 0.09393 0.35999 -1.79304 2.40301 2.38224 0.22922 -1.85792 -0.83086 1.27993 -2.91026 3.11582 -1.05659 1.03641 1.10755 -3.06485 -0.97185 -2.80005 1.16982 -0.83247 1.34246 -0.97086 -2.97315 -0.74992 -3.06324 1.21766 -1.04979 3.01614 1.01357 1.06894 -1.14832 3.13230 -3.10474 0.96118 -1.04138 0.78550 2.99764 -1.19327 3.08839 -0.98266 1.10961 -1.17091 1.04123 3.13350 -2.88209 1.28065 -0.81815 1.07823 -1.04221 -3.14101 -0.91902 -3.03947 1.14492 1.19375 -2.83951 -0.77305 -2.90628 -0.65635 1.41010 -0.86140 1.38853 -2.82820 -0.70023 -2.79331 1.39104 -2.93634 1.25377 -0.84506 1.29766 -0.79542 -2.89425 -2.38532 -0.18138 1.87510 1.72743 -2.35181 -0.29534 -0.38103 1.82291 -2.40379 -1.31962 1.81125 2.72418 -0.42813 0.63579 -2.51653 -3.02061 1.18091 -0.92359 0.95701 -1.12465 3.05403 -1.00795 -3.08961 1.08907 -0.94791 2.31351 1.27477 -1.74700 -3.01682 0.24460 0.12460 -3.09002 -3.00660 0.06196 0.17128 -3.03732 -3.09281 -0.01822 3.10555 0.99910 -1.09123 -0.06132 -2.16777 2.02509 -1.31342 1.81258 1.87612 -1.28107 -0.08787 3.03079 3.06967 -0.09485 -0.02236 -3.04917 3.10368 0.07686 3.02235 0.01090 -0.05182 -3.06326 1.35661 -1.71192 -2.94880 0.26586 -0.81526 2.39939 -3.10038 1.08802 -1.01775 1.01542 -1.07936 3.09806 -1.06159 3.12682 1.02104 -0.02666 2.97313 -3.04233 -0.04253 0.18108 -2.93594 -3.08882 0.07734 2.97872 -0.06432 -0.04253 -3.08558 -0.22470 2.83415 3.04480 -0.17954 -3.00899 0.12485 0.02501 -3.12433 0.02665 -3.06767 3.05273 -0.04159 3.04817 -0.06521 -0.08510 3.08470 -3.06942 0.02525 -0.02856 3.06610 -3.07052 0.10559 0.17162 -2.93545 -3.14014 -0.03155 -0.02619 3.08240 -2.00236 0.09821 2.20652 1.16902 -3.01359 -0.90529 -2.83914 0.09025 0.16904 3.09843 2.54524 -0.52879 -0.40552 2.80364 0.18840 -1.93194 2.29385 3.11992 0.99958 -1.05781 -0.00000 -0.00000 0.00000 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0.000010 0.000060 0.000040 YES YES NO YES -6.474335e-11 6-31G(d,p) (6D, 7F) 128 128 128 1.00e+00 60 T 0.0421676 0.0383771 0.0316296 3 -2951.69928468 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111111111111111111 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 387 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 387 vectors produced by pass 0 Test12= 2.43D-13 1.00D-09 XBig12= 7.39D+02 1.53D+01. AX will form 48 AO Fock derivatives at one time. 387 vectors produced by pass 1 Test12= 2.43D-13 1.00D-09 XBig12= 1.38D+02 2.26D+00. 387 vectors produced by pass 2 Test12= 2.43D-13 1.00D-09 XBig12= 1.32D+00 9.38D-02. 384 vectors produced by pass 3 Test12= 2.43D-13 1.00D-09 XBig12= 5.07D-03 3.16D-03. 384 vectors produced by pass 4 Test12= 2.43D-13 1.00D-09 XBig12= 9.08D-06 1.45D-04. 218 vectors produced by pass 5 Test12= 2.43D-13 1.00D-09 XBig12= 9.95D-09 4.62D-06. 31 vectors produced by pass 6 Test12= 2.43D-13 1.00D-09 XBig12= 9.38D-12 2.25D-07. 3 vectors produced by pass 7 Test12= 2.43D-13 1.00D-09 XBig12= 1.00D-14 9.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 2181 with 387 vectors. Isotropic polarizability for W= 0.000000 791.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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0.68884 0.69240 0.69674 0.69823 0.70181 0.70496 0.70679 0.71030 0.71216 0.71742 0.72064 0.72315 0.72350 0.73155 0.73586 0.73685 0.73882 0.74400 0.74876 0.75140 0.75428 0.75568 0.75876 0.76557 0.76637 0.76911 0.77180 0.77459 0.77665 0.78664 0.78845 0.78992 0.79343 0.79541 0.80161 0.80478 0.81001 0.81406 0.81603 0.81815 0.82161 0.82311 0.82581 0.82853 0.83025 0.83312 0.83363 0.83593 0.83707 0.83909 0.84003 0.84230 0.84511 0.84770 0.84884 0.85113 0.85424 0.85560 0.85884 0.85941 0.86011 0.86562 0.86571 0.86759 0.87066 0.87441 0.87789 0.88074 0.88301 0.88535 0.88579 0.88799 0.89247 0.89509 0.89703 0.90051 0.90284 0.90338 0.90658 0.90994 0.91193 0.91438 0.91611 0.91802 0.92030 0.92395 0.92606 0.92640 0.92946 0.93077 0.93319 0.93657 0.93904 0.94069 0.94636 0.95013 0.95122 0.95328 0.95613 0.95866 0.96399 0.96498 0.97090 0.97240 0.97546 0.97987 0.98341 0.98511 0.99030 0.99215 0.99536 1.00174 1.00633 1.00716 1.00835 1.01041 1.01445 1.01909 1.02086 1.02437 1.02684 1.03166 1.03376 1.03582 1.03803 1.04450 1.04576 1.05318 1.05467 1.05668 1.06427 1.06676 1.06942 1.07282 1.07380 1.07642 1.07905 1.08316 1.08465 1.09015 1.09294 1.09768 1.10078 1.10386 1.10834 1.11110 1.11247 1.11858 1.12400 1.12579 1.12794 1.13471 1.14255 1.14539 1.15184 1.15471 1.15971 1.16442 1.17170 1.17469 1.17741 1.17963 1.18559 1.18999 1.19360 1.20010 1.20076 1.21219 1.21504 1.22022 1.22397 1.23346 1.24004 1.24135 1.24507 1.24915 1.24995 1.25895 1.26409 1.26571 1.26911 1.27471 1.28940 1.29101 1.29523 1.30287 1.30657 1.30827 1.30999 1.32034 1.32100 1.32904 1.33051 1.33953 1.34346 1.34870 1.35308 1.35839 1.35951 1.36207 1.36831 1.37178 1.37912 1.38317 1.38658 1.38902 1.39420 1.39905 1.40367 1.40605 1.41345 1.41768 1.42089 1.42515 1.43141 1.43263 1.43419 1.44166 1.44783 1.45251 1.45708 1.46041 1.46573 1.46735 1.47476 1.48090 1.48556 1.48962 1.49209 1.49343 1.50709 1.50847 1.51054 1.51621 1.51964 1.52482 1.52762 1.53481 1.53650 1.54829 1.55147 1.55699 1.56530 1.56698 1.56969 1.57598 1.58062 1.58839 1.59242 1.59467 1.60317 1.60491 1.60990 1.61067 1.61482 1.62316 1.62739 1.63091 1.63138 1.63717 1.63906 1.64340 1.65101 1.65434 1.65576 1.65741 1.66067 1.66484 1.67754 1.67809 1.68071 1.68389 1.69052 1.69507 1.69934 1.70014 1.70780 1.71043 1.71641 1.71740 1.72408 1.72691 1.73123 1.73796 1.74008 1.74137 1.74663 1.75207 1.75646 1.75729 1.75773 1.76200 1.76505 1.77028 1.77213 1.77512 1.77994 1.78263 1.78541 1.78804 1.78912 1.79051 1.79402 1.79697 1.79989 1.80287 1.80525 1.80550 1.80889 1.81032 1.81328 1.82012 1.82195 1.82522 1.82968 1.83175 1.83394 1.84083 1.84248 1.84496 1.84793 1.85006 1.85582 1.85715 1.85905 1.86536 1.86731 1.87073 1.87423 1.87549 1.87834 1.88430 1.88508 1.88844 1.89242 1.89344 1.89962 1.90291 1.90751 1.90977 1.91448 1.91821 1.91980 1.92056 1.92599 1.92786 1.92935 1.93426 1.94012 1.94304 1.94459 1.94602 1.94849 1.95274 1.95725 1.96036 1.96288 1.96692 1.96810 1.97398 1.97720 1.98393 1.98460 1.98733 1.99023 1.99275 1.99766 1.99792 2.00231 2.00650 2.00872 2.01309 2.01416 2.01839 2.02043 2.02512 2.02605 2.02986 2.03278 2.03735 2.03923 2.04090 2.04205 2.04404 2.04566 2.04982 2.05239 2.05619 2.05716 2.06083 2.06322 2.06628 2.06776 2.07658 2.07913 2.08378 2.08660 2.08947 2.08973 2.09098 2.09501 2.09763 2.09986 2.10132 2.10488 2.10797 2.11318 2.11376 2.11506 2.11832 2.12507 2.12556 2.12928 2.13050 2.13417 2.13723 2.13967 2.14634 2.14735 2.15019 2.15081 2.15373 2.15729 2.16176 2.16620 2.16961 2.17417 2.17595 2.17900 2.18120 2.18705 2.19198 2.19260 2.19667 2.19690 2.20046 2.20539 2.20729 2.20983 2.21409 2.21547 2.21918 2.22197 2.22670 2.23109 2.23434 2.23881 2.23994 2.24386 2.25088 2.25449 2.26194 2.26411 2.26670 2.27293 2.27762 2.27915 2.28011 2.29106 2.29796 2.30280 2.30932 2.31061 2.31817 2.32118 2.32466 2.32830 2.33069 2.33634 2.34197 2.34993 2.35430 2.35828 2.35904 2.36092 2.36460 2.37117 2.37378 2.37629 2.37940 2.38308 2.38501 2.38775 2.39589 2.39854 2.40001 2.40295 2.40450 2.40708 2.40901 2.41108 2.42050 2.42291 2.42518 2.42537 2.43043 2.43197 2.43344 2.43996 2.44412 2.45228 2.45675 2.46126 2.46860 2.47114 2.47649 2.48177 2.48468 2.48659 2.49292 2.49389 2.49795 2.50192 2.50519 2.50979 2.51190 2.51430 2.51895 2.52138 2.52675 2.53017 2.53665 2.53815 2.54209 2.54733 2.54973 2.55233 2.56073 2.56316 2.56514 2.56763 2.56973 2.57043 2.57196 2.57777 2.58361 2.58461 2.58618 2.59244 2.59486 2.59699 2.60281 2.60530 2.60887 2.61037 2.61599 2.62025 2.62479 2.62758 2.63060 2.63236 2.63512 2.63889 2.64574 2.64764 2.65370 2.65727 2.65965 2.66203 2.66492 2.66674 2.67082 2.67229 2.67915 2.68355 2.68684 2.68842 2.69402 2.69649 2.70078 2.70497 2.70667 2.70793 2.71062 2.71655 2.71977 2.72070 2.72142 2.72589 2.72636 2.73276 2.73516 2.73592 2.74108 2.74183 2.74425 2.74935 2.75288 2.75853 2.75996 2.76661 2.76730 2.77290 2.77574 2.77649 2.78018 2.78686 2.78994 2.79138 2.79732 2.80031 2.80123 2.80493 2.80854 2.81121 2.81690 2.81716 2.82044 2.82597 2.82862 2.83693 2.83754 2.84478 2.84552 2.84654 2.85013 2.85219 2.85806 2.86197 2.86437 2.86885 2.87576 2.87789 2.87959 2.88168 2.88248 2.88518 2.88915 2.89092 2.89563 2.89615 2.89955 2.90263 2.90957 2.91504 2.92145 2.92245 2.92571 2.93045 2.93294 2.93783 2.94312 2.94717 2.95720 2.95984 2.96943 2.97521 2.97851 2.98329 2.98579 2.98756 3.01062 3.01365 3.02544 3.03064 3.03753 3.03932 3.04581 3.04784 3.06028 3.06934 3.08471 3.09983 3.10600 3.10874 3.11828 3.13129 3.14111 3.14569 3.14827 3.16258 3.16387 3.16996 3.17443 3.19804 3.20637 3.21306 3.21594 3.22026 3.23479 3.23774 3.23933 3.25071 3.26196 3.26672 3.27379 3.28405 3.29143 3.29500 3.29957 3.30360 3.30827 3.31449 3.31830 3.32898 3.33274 3.33640 3.37338 3.37974 3.39398 3.40934 3.41305 3.42061 3.42405 3.42822 3.43002 3.43119 3.43151 3.43979 3.44376 3.44601 3.44710 3.45380 3.45539 3.45745 3.45856 3.46478 3.46569 3.47195 3.47407 3.48364 3.48718 3.48912 3.49151 3.49843 3.50176 3.50322 3.50452 3.50971 3.51596 3.51891 3.52530 3.52994 3.53317 3.54790 3.55184 3.56885 3.57968 3.58601 3.60097 3.61724 3.62792 3.63516 3.64537 4.01194 4.01788 4.02726 4.05376 4.06988 4.08633 4.09601 4.10679 4.11681 4.13565 4.15245 4.20457 4.21260 4.21942 4.22490 4.23545 4.24387 4.25512 4.27211 4.28051 4.29477 4.31306 4.32309 4.34111 4.34640 4.35544 4.40052 4.41530 4.43237 4.43521 4.44698 4.45818 4.47620 4.47845 4.49421 4.50280 4.50738 4.54829 4.55256 4.56518 4.57668 4.58397 4.59145 4.59848 4.61304 4.61512 4.63655 4.64160 4.67659 4.67879 4.69641 4.72237 4.72960 4.77079 4.79071 4.79604 4.79794 4.84308 4.84912 4.87458 4.89274 4.95739 5.07447 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 O O O O O O O O O O O O N H 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 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 -0.458776 -0.571146 -0.580667 -0.506801 -0.488958 -0.551936 -0.521102 -0.621620 -0.580144 -0.675731 -0.565938 -0.541012 -0.482987 0.365207 -0.368669 -0.264232 -0.657679 0.037638 -0.215537 -0.206781 -0.198083 -0.198182 -0.094785 -0.100270 -0.104126 0.150821 -0.047410 -0.042112 0.166225 -0.096723 -0.109265 0.188870 -0.332316 0.173805 -0.131333 -0.350091 -0.334254 -0.320463 -0.159998 -0.118907 0.621937 0.091380 0.167696 0.026712 -0.075561 0.437026 -0.083036 0.080851 0.008328 0.234430 -0.417352 0.243433 0.353690 0.272650 0.054088 0.262444 0.058535 -0.087153 0.252310 -0.334456 0.018233 0.559333 -0.367826 -0.367467 0.158488 0.134806 0.125004 0.132085 0.126838 0.113189 0.113677 0.113975 0.117521 0.170582 0.170354 0.186875 0.167879 0.121389 0.101328 0.147734 0.141199 0.111769 0.153886 0.133205 0.097812 0.106471 0.113247 0.104686 0.125752 0.121032 0.108334 0.119031 0.119938 0.117065 0.118678 0.123507 0.116522 0.117982 0.327940 0.117920 0.117576 0.118377 0.116176 0.338432 0.115380 0.147496 0.127327 0.104938 0.105244 0.121323 0.100289 0.155633 0.165429 0.167846 0.082506 0.142855 0.140693 0.145473 0.295499 0.138022 0.129730 0.136043 0.365897 0.376249 0.119396 0.136295 0.129776 0.367644 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 O O O O O O O O O O O O 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 -0.458776 -0.243206 -0.242235 -0.506801 -0.488958 -0.551936 -0.521102 -0.255723 -0.580144 -0.299483 -0.198294 -0.541012 -0.117781 -0.368669 -0.264232 -0.362180 0.196126 0.044273 0.052141 0.028784 0.033315 0.246151 0.254484 0.017263 0.252149 0.241522 0.223543 0.299431 0.001089 -0.002794 0.302118 0.019153 0.282139 -0.012302 0.005590 0.023757 0.033411 -0.043822 -0.003527 0.621937 0.238876 0.295023 0.026712 0.029377 0.437026 0.243820 0.080851 0.008328 0.234430 0.071556 0.243433 0.353690 0.272650 0.054088 0.262444 0.058535 -0.004647 0.252310 0.094566 0.018233 0.559333 0.035969 0.017999 0.99998 743.159 18.267 831.510 -12.376 -45.859 799.009 821.532 30.896 958.723 5.004 -10.377 884.883 -4.4094 -0.8599 -0.0019 -0.0014 -0.0008 6.6265 20.3697 23.9550 28.8920 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.3660 23.8738 28.8688 32.7038 33.5935 36.9360 40.6202 44.9586 50.1748 50.9375 52.7558 56.6843 62.0095 62.6386 68.5726 71.1147 73.4241 79.7572 87.2783 89.2241 92.3654 100.2113 101.8523 104.9533 109.2912 115.3352 118.4677 122.8226 124.7265 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