Gaussian 16 GINC-ENVY SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 3-Dec-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 110 110 (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 636.3887000000001 -1 1 AuxInfo=1/0/N: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;1;2;3;4;5;6;7;8;9;10;11;12;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/rA:110nO0O0O0O0O0O0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.361,3.3,-1.373;-.685,2.14,.237;4.225,1.111,-.939;-2.726,1.645,1.358;4.586,-1.162,.53;-.089,-.64,.721;6.644,-1.439,1.671;-6.08,-1.108,-.7;4.545,-.486,3.196;-2.652,-3.563,-2.043;-4.862,-3.738,-1.569;-6.889,-1.837,1.334;2.714,3.011,-.966;-.735,3.516,-.192;.695,4.004,-.312;2.842,1.492,-.83;-1.347,2.012,1.51;2.921,3.723,.372;1.522,3.771,.939;-1.508,4.279,.884;2.078,.648,-1.852;-1.308,3.414,2.109;4.297,-.164,-1.6;2.864,-.65,-1.776;-.611,1,2.398;5.157,-1.113,-.786;-2.915,.349,.78;-2.313,-.746,1.686;3.668,3.527,-2.039;-1.433,3.577,-1.547;-.823,-.442,1.93;5.223,-2.533,-1.384;2.073,1.214,-3.272;-4.408,.175,.526;5.988,-3.467,-.436;5.397,-3.414,.982;5.323,-1.95,1.477;-3.053,-.886,3.023;-4.745,-1.159,-.19;5.862,-2.56,-2.772;-4.935,1.364,-.291;6.2,-4.335,1.904;4.563,-1.844,2.802;-3.767,-1.574,-1.314;-4.009,-.778,-2.597;-3.85,-3.055,-1.656;-7.061,-1.477,.178;-8.401,-1.369,-.51;-9.545,-1.782,.399;.717,5.068,-.582;2.511,1.174,.168;3.276,4.75,.22;3.638,3.224,1.031;1.342,2.811,1.416;1.411,4.567,1.681;-2.578,4.322,.645;-1.167,5.309,1.028;1.038,.501,-1.543;-.366,3.636,2.615;-2.109,3.578,2.838;4.756,.021,-2.577;2.518,-1.218,-.904;2.742,-1.291,-2.654;-.986,1.086,3.425;.463,1.206,2.419;6.162,-.681,-.699;-2.387,.372,-.179;-2.375,-1.715,1.179;3.451,3.212,-3.056;4.717,3.309,-1.813;3.587,4.621,-2.091;-.954,2.918,-2.28;-1.451,4.596,-1.946;-2.467,3.223,-1.465;-.401,-1.131,2.671;4.207,-2.942,-1.466;3.078,1.309,-3.693;1.526,2.152,-3.38;1.551,.503,-3.926;-4.968,.219,1.469;5.944,-4.495,-.817;7.049,-3.184,-.411;4.373,-3.807,.916;-3.153,.073,3.54;-2.52,-1.574,3.689;-4.056,-1.299,2.88;-4.677,-1.957,.561;6.861,-2.11,-2.757;5.255,-2.019,-3.503;5.962,-3.589,-3.133;-4.338,1.572,-1.179;-4.908,2.277,.316;-5.979,1.246,-.595;-.214,-1.565,.449;5.739,-4.414,2.892;6.246,-5.348,1.489;7.229,-3.983,2.032;5.055,-2.405,3.601;3.527,-2.183,2.694;-2.728,-1.438,-1.004;6.597,-.721,2.324;-5.067,-.713,-2.868;-3.597,.23,-2.527;-3.501,-1.252,-3.445;4.052,-.435,4.033;-8.545,-.33,-.826;-8.389,-2.015,-1.394;-10.501,-1.694,-.127;-9.586,-1.149,1.292;-9.43,-2.82,.729; g16 /usr/local/g16/l1.exe "/home/sgervasoni/laidlomycin_-1/geom/Gau-2287940.inp" -scrdir="/home/sgervasoni/laidlomycin_-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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 23 23 23 24 24 25 25 25 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 38 38 38 39 39 40 40 40 41 41 41 42 42 42 43 43 44 44 44 45 45 45 47 48 48 48 49 49 49 13 15 14 17 16 23 17 27 26 37 31 94 37 101 39 47 43 105 46 46 47 16 18 29 15 20 30 19 50 21 51 22 25 19 52 53 54 55 22 56 57 24 33 58 59 60 24 26 61 62 63 31 64 65 32 66 28 34 67 31 38 68 69 70 71 72 73 74 75 35 40 76 77 78 79 39 41 80 36 81 82 37 42 83 43 84 85 86 44 87 88 89 90 91 92 93 95 96 97 98 99 45 46 100 102 103 104 48 49 106 107 108 109 110 1.4421 1.437 1.4422 1.4405 1.4387 1.438 1.4351 1.4316 1.4354 1.4356 1.4282 0.9722 1.4296 0.9717 1.43 1.3673 1.4141 0.9727 1.3576 1.224 1.2229 1.5304 1.5297 1.5257 1.5157 1.5289 1.5254 1.5176 1.0979 1.5299 1.0985 1.5251 1.5344 1.5103 1.0972 1.0942 1.087 1.0938 1.5129 1.0972 1.0945 1.5193 1.5287 1.0948 1.0921 1.0954 1.5234 1.5175 1.0952 1.0967 1.0939 1.5308 1.0967 1.0938 1.5422 1.0974 1.5435 1.5244 1.095 1.5401 1.5345 1.0954 1.0866 1.095 1.0982 1.0959 1.0945 1.096 1.0963 1.535 1.5283 1.0983 1.0938 1.0912 1.0981 1.5511 1.5359 1.0976 1.5371 1.0972 1.0984 1.5472 1.5307 1.0988 1.5312 1.0941 1.0959 1.0941 1.5466 1.0979 1.0958 1.0934 1.0951 1.0901 1.0967 1.0937 1.0931 1.0957 1.095 1.0932 1.0954 1.5291 1.5222 1.0928 1.0941 1.0912 1.0963 1.5102 1.5184 1.0955 1.095 1.0947 1.0954 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 16 17 26 31 37 39 43 1 1 1 16 16 18 2 2 2 15 15 20 1 1 1 14 14 19 3 3 3 13 13 21 2 2 2 4 4 22 13 13 13 19 19 52 15 15 15 18 18 54 14 14 14 22 22 56 16 16 16 24 24 33 17 17 17 20 20 59 3 3 3 24 24 26 21 21 21 23 23 62 17 17 17 31 31 64 5 5 5 23 23 32 4 4 4 28 28 34 27 27 27 31 31 38 13 13 13 69 69 70 14 14 14 72 72 73 6 6 6 25 25 28 26 26 26 35 35 40 21 21 21 77 77 78 27 27 27 39 39 41 32 32 32 36 36 81 35 35 35 37 37 42 5 5 5 7 7 36 28 28 28 84 84 85 8 8 8 34 34 44 32 32 32 88 88 89 34 34 34 91 91 92 36 36 36 95 95 96 9 9 9 37 37 98 39 39 39 45 45 46 44 44 44 102 102 103 10 10 11 8 8 12 47 47 47 49 49 106 48 48 48 108 108 109 1 2 3 4 5 6 7 8 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 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 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 42 42 42 42 42 42 43 43 43 43 43 43 44 44 44 44 44 44 45 45 45 45 45 45 46 46 46 47 47 47 48 48 48 48 48 48 49 49 49 49 49 49 15 17 23 27 37 94 101 47 105 16 18 29 18 29 29 15 20 30 20 30 30 14 19 50 19 50 50 13 21 51 21 51 51 4 22 25 22 25 25 19 52 53 52 53 53 18 54 55 54 55 55 22 56 57 56 57 57 24 33 58 33 58 58 20 59 60 59 60 60 24 26 61 26 61 61 23 62 63 62 63 63 31 64 65 64 65 65 23 32 66 32 66 66 28 34 67 34 67 67 31 38 68 38 68 68 69 70 71 70 71 71 72 73 74 73 74 74 25 28 75 28 75 75 35 40 76 40 76 76 77 78 79 78 79 79 39 41 80 41 80 80 36 81 82 81 82 82 37 42 83 42 83 83 7 36 43 36 43 43 84 85 86 85 86 86 34 44 87 44 87 87 88 89 90 89 90 90 91 92 93 92 93 93 95 96 97 96 97 97 37 98 99 98 99 99 45 46 100 46 100 100 102 103 104 103 104 104 11 44 44 12 48 48 49 106 107 106 107 107 108 109 110 109 110 110 108.9428 109.3728 108.5287 113.6497 114.7911 107.6176 108.0969 115.5423 107.2499 107.6044 106.2918 108.6862 111.896 110.2356 111.908 107.3388 106.5189 108.5569 111.8418 110.3953 111.9529 109.754 106.3114 106.4939 113.5416 110.5103 109.9117 109.6649 106.4604 106.3697 116.5146 110.051 107.2616 111.7599 104.6934 110.4624 107.5338 110.7048 111.5146 102.5809 110.9943 113.777 108.7819 113.2883 107.3537 101.5478 114.0219 113.0877 106.8622 111.8261 109.1605 102.5729 111.0582 113.8737 109.1292 112.9758 107.1942 100.3433 114.703 111.0942 111.3756 111.2595 107.9855 101.7827 113.0108 112.3531 111.8984 110.8912 106.9747 106.791 109.6516 106.3366 113.3012 110.186 110.2822 102.7013 108.6043 113.7509 111.7248 112.6177 107.4281 112.2052 109.0391 110.9705 108.2285 108.6187 107.6381 106.7204 109.9441 107.7626 113.0838 108.3824 110.7337 110.7178 107.452 105.7197 113.5046 109.9331 109.1917 109.2867 112.8346 109.5011 110.2738 107.6197 107.1739 115.8071 112.7396 108.9104 109.0741 103.282 106.1858 111.7205 111.6282 110.6292 108.8573 105.5557 108.2087 108.5559 109.6172 106.6915 111.6139 109.3945 110.8196 110.0052 112.7265 109.4053 109.9849 106.2926 108.2041 112.7499 114.3215 108.3652 110.3558 105.2956 105.0315 112.8225 109.6531 110.6068 110.2249 108.676 104.5315 110.9236 109.6116 109.7971 109.7072 109.9692 106.7406 110.2521 109.4633 106.8916 113.685 108.2446 108.0505 111.5733 109.4446 106.1422 109.721 108.4496 111.4755 112.0757 110.6239 111.2628 107.9129 107.9902 106.7572 109.6817 109.9203 109.1287 115.3954 107.2115 105.243 111.1927 111.4901 110.7437 108.1848 107.8877 107.1719 113.1499 109.975 113.0696 106.1736 108.4775 105.4948 111.5095 110.497 111.7123 107.0512 108.2929 107.5786 108.2947 107.1508 108.2178 111.9343 111.266 109.8089 111.7161 112.9453 111.203 108.0181 108.8874 103.6896 113.0659 111.5485 110.5243 109.0336 106.3908 105.9064 122.7559 112.3328 124.8895 125.8423 108.9528 125.2049 112.107 108.4137 108.4146 109.3668 109.3356 109.1544 110.3922 111.0431 111.0414 108.2151 108.2194 107.817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 13 13 13 17 17 17 14 14 14 23 23 23 16 16 16 27 27 27 17 17 17 37 37 37 26 26 26 94 94 94 101 101 101 47 47 47 39 39 105 105 105 1 1 1 18 18 18 29 29 29 1 1 1 16 16 16 29 29 29 1 1 1 16 16 16 18 18 18 2 2 2 20 20 20 30 30 30 2 2 2 15 15 15 30 30 30 2 2 2 15 15 15 20 20 20 1 1 1 14 14 14 50 50 50 3 3 3 13 13 13 51 51 51 2 2 2 4 4 4 25 25 25 2 2 2 4 4 4 22 22 22 13 13 13 52 52 52 53 53 53 14 14 14 56 56 56 57 57 57 16 16 16 33 33 33 58 58 58 16 16 16 24 24 24 58 58 58 3 3 3 26 26 26 61 61 61 3 3 3 24 24 24 61 61 61 17 17 17 64 64 64 65 65 65 5 5 5 23 23 23 66 66 66 4 4 4 34 34 34 67 67 67 4 4 4 28 28 28 67 67 67 27 27 27 38 38 38 68 68 68 27 27 27 31 31 31 68 68 68 26 26 26 40 40 40 76 76 76 26 26 26 35 35 35 76 76 76 27 27 27 41 41 41 80 80 80 27 27 27 39 39 39 80 80 80 32 32 32 81 81 81 82 82 82 35 35 35 42 42 42 83 83 83 35 35 35 37 37 37 83 83 83 5 5 5 7 7 7 36 36 36 8 8 8 34 34 34 87 87 87 39 39 39 46 46 46 100 100 100 39 39 45 45 100 100 8 8 8 12 12 12 47 47 47 106 106 106 107 107 107 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 9 9 9 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 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 39 39 39 39 39 39 39 39 39 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 47 47 47 47 47 47 48 48 48 48 48 48 48 48 48 13 13 13 15 15 15 14 14 14 17 17 17 16 16 16 23 23 23 17 17 17 27 27 27 26 26 26 37 37 37 31 31 31 37 37 37 39 39 39 47 47 43 43 43 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 29 29 29 29 29 29 29 29 29 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 30 30 30 30 30 30 30 30 30 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 33 33 33 33 33 33 33 33 33 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 28 28 28 28 28 28 28 28 28 34 34 34 34 34 34 34 34 34 31 31 31 31 31 31 31 31 31 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 40 40 40 40 40 40 40 40 40 39 39 39 39 39 39 39 39 39 41 41 41 41 41 41 41 41 41 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 45 45 45 45 45 45 45 45 45 46 46 46 46 46 46 48 48 48 48 48 48 49 49 49 49 49 49 49 49 49 16 18 29 14 19 50 15 20 30 4 22 25 13 21 51 24 26 61 2 22 25 28 34 67 23 32 66 7 36 43 25 28 75 5 36 43 34 44 87 12 48 37 98 99 3 21 51 3 21 51 3 21 51 19 52 53 19 52 53 19 52 53 69 70 71 69 70 71 69 70 71 1 19 50 1 19 50 1 19 50 22 56 57 22 56 57 22 56 57 72 73 74 72 73 74 72 73 74 18 54 55 18 54 55 18 54 55 24 33 58 24 33 58 24 33 58 20 59 60 20 59 60 20 59 60 31 64 65 31 64 65 31 64 65 15 54 55 15 54 55 15 54 55 17 59 60 17 59 60 17 59 60 23 62 63 23 62 63 23 62 63 77 78 79 77 78 79 77 78 79 21 62 63 21 62 63 21 62 63 5 32 66 5 32 66 5 32 66 6 28 75 6 28 75 6 28 75 35 40 76 35 40 76 35 40 76 31 38 68 31 38 68 31 38 68 39 41 80 39 41 80 39 41 80 6 25 75 6 25 75 6 25 75 84 85 86 84 85 86 84 85 86 36 81 82 36 81 82 36 81 82 88 89 90 88 89 90 88 89 90 8 44 87 8 44 87 8 44 87 91 92 93 91 92 93 91 92 93 37 42 83 37 42 83 37 42 83 5 7 43 5 7 43 5 7 43 95 96 97 95 96 97 95 96 97 9 98 99 9 98 99 9 98 99 45 46 100 45 46 100 45 46 100 102 103 104 102 103 104 102 103 104 10 11 10 11 10 11 49 106 107 49 106 107 108 109 110 108 109 110 108 109 110 113.6203 -6.4028 -127.0138 -140.6678 -17.4873 99.6892 118.7596 -1.1827 -121.9054 93.678 -22.4269 -142.5935 -145.5695 -18.7052 95.4543 -5.953 -129.0794 111.6956 64.6389 179.0026 -58.9529 62.362 -173.1748 -56.6577 -176.0769 60.9319 -59.8457 60.9808 -60.6465 178.9317 178.5325 -59.3177 60.7353 83.4173 -155.1155 -33.1387 -86.3795 145.7351 30.7942 0.0181 -179.9876 179.4512 -59.6335 58.7221 157.9294 36.9614 -85.3892 -85.6649 153.3671 31.0165 39.5566 -81.4114 156.238 27.5502 -88.4892 150.3006 -89.6474 154.3133 33.1031 146.0598 30.0205 -91.1897 -51.3268 -177.9294 64.4851 66.3804 -60.2222 -177.8078 -168.405 64.9924 -52.5931 66.0568 -52.7573 -176.7866 -177.4532 63.7327 -60.2966 -52.0927 -170.9068 65.0639 24.298 -92.167 146.7141 -92.6873 150.8476 29.7287 142.8162 26.3511 -94.7677 -54.7971 -176.9523 62.4877 62.6032 -59.5519 179.8881 -172.0993 65.7455 -54.8145 34.1362 -80.3958 154.1104 154.9081 40.3762 -85.1176 -80.7382 164.7298 39.236 35.228 -84.2297 152.968 157.8812 38.4235 -84.3789 -78.3219 162.2204 39.4181 36.8851 -83.2814 155.5472 -82.1125 157.7209 36.5496 156.3473 36.1807 -84.9906 -72.9079 167.2057 48.8112 51.4276 -68.4588 173.1467 171.1096 51.2232 -67.1713 -36.6802 83.0617 -157.5427 80.9415 -159.3166 -39.9209 -159.7594 -40.0175 79.3781 -36.634 84.3113 -156.3338 81.207 -157.8477 -38.4928 -159.6556 -38.7103 80.6446 -37.3962 81.0428 -159.3937 84.4497 -157.1113 -37.5478 -155.0141 -36.5751 82.9884 60.6017 -66.516 176.7449 -52.4949 -179.6126 63.6483 -174.937 57.9452 -58.7939 28.09 -88.1315 150.8527 148.9159 32.6945 -88.3213 -86.9956 156.7829 35.7671 55.7317 176.742 -60.0853 -63.4637 57.5466 -179.2807 172.5003 -66.4893 56.6834 71.9316 -48.9943 -172.0047 -167.7109 71.3632 -51.6472 -51.1222 -172.048 64.9416 -55.0959 -178.2456 61.3139 -174.2624 62.5879 -57.8526 63.8754 -59.2743 -179.7149 -56.5037 66.5672 -174.1581 -177.444 -54.3732 64.9015 59.9379 -176.9913 -57.7166 176.1917 52.9236 -61.8434 -61.0488 175.6831 60.9161 61.9778 -61.2903 -176.0574 -69.6632 50.6421 172.8367 165.7562 -73.9385 48.2561 49.1674 169.4727 -68.3327 -51.9858 -172.4676 69.0419 70.5341 -49.9476 -168.4382 -172.5996 66.9186 -51.5719 53.0108 174.3084 -68.7395 177.7532 -60.9492 56.0029 -65.3348 55.9628 172.9149 55.7435 -65.079 175.685 -67.4175 171.76 52.524 176.8707 56.0482 -63.1878 -165.1922 -40.4163 76.4391 -42.2422 82.5337 -160.6108 71.7615 -163.4626 -46.6072 50.1675 -68.3705 173.999 -74.6181 166.8439 49.2134 168.7644 50.2264 -67.4041 -53.1443 -178.9133 64.2938 -174.3857 59.8453 -56.9476 68.5052 -57.2638 -174.0567 54.9979 -67.7386 172.1094 178.3425 55.606 -64.546 -61.6001 175.6634 55.5114 -173.3352 -54.4011 65.3283 62.8907 -178.1752 -58.4458 -57.2763 61.6578 -178.6128 -61.3602 -179.2621 57.4564 58.6452 -59.2567 177.4618 179.5434 61.6415 -61.64 47.3646 -74.6518 169.2514 -77.2873 160.6963 44.5995 164.7523 42.7358 -73.3609 -46.129 77.1867 -165.2669 78.6785 -158.0058 -40.4595 -169.3396 -46.0239 71.5225 -147.3797 30.9602 88.5491 -93.1109 -26.8922 151.4478 179.2299 -59.9412 58.4393 -0.7758 120.0531 -121.5664 -179.9515 60.0264 -59.925 59.7722 -60.25 179.7986 -59.695 -179.7172 60.3314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 110 1.00e+00 60 T Berny optimization. local minimum Step number 142 out of a maximum of 660 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00170 0.00246 0.00260 0.00283 0.00316 0.00338 0.00345 0.00356 0.00379 0.00389 0.00412 0.00443 0.00488 0.00509 0.00523 0.00550 0.00596 0.00627 0.00688 0.00762 0.00807 0.00885 0.01065 0.01141 0.01173 0.01272 0.01318 0.01384 0.01723 0.01789 0.01952 0.02100 0.02139 0.02611 0.02661 0.02752 0.03087 0.03224 0.03252 0.03294 0.03372 0.03449 0.03487 0.03577 0.03701 0.03749 0.03851 0.04002 0.04029 0.04217 0.04236 0.04313 0.04333 0.04447 0.04472 0.04489 0.04533 0.04554 0.04596 0.04684 0.04707 0.04766 0.04850 0.04883 0.04902 0.04964 0.05107 0.05147 0.05205 0.05263 0.05290 0.05296 0.05333 0.05357 0.05378 0.05383 0.05392 0.05413 0.05420 0.05444 0.05467 0.05496 0.05517 0.05561 0.05571 0.05597 0.05607 0.05617 0.05621 0.05626 0.05657 0.05679 0.05690 0.05695 0.05727 0.05767 0.05817 0.05850 0.05894 0.05967 0.06047 0.06160 0.06299 0.06388 0.06538 0.06697 0.06832 0.06934 0.06987 0.07023 0.07101 0.07161 0.07264 0.07286 0.07601 0.07952 0.08106 0.08166 0.08258 0.08357 0.08433 0.08497 0.08526 0.08800 0.08930 0.09068 0.09247 0.09303 0.09419 0.09582 0.09665 0.09812 0.09913 0.10465 0.10508 0.10796 0.11206 0.11493 0.11893 0.12082 0.12626 0.13209 0.13233 0.13642 0.14558 0.14709 0.15304 0.15350 0.15471 0.15580 0.15711 0.15793 0.15865 0.15880 0.15897 0.15948 0.15973 0.15981 0.15991 0.15996 0.15998 0.16001 0.16001 0.16003 0.16009 0.16012 0.16013 0.16026 0.16040 0.16045 0.16065 0.16093 0.16115 0.16115 0.16159 0.16203 0.16284 0.16563 0.16976 0.17385 0.17571 0.17692 0.17893 0.18286 0.18450 0.18624 0.18746 0.18965 0.19512 0.20147 0.20403 0.20617 0.21749 0.22172 0.22800 0.23106 0.23704 0.24349 0.24820 0.25045 0.25063 0.25704 0.25938 0.26486 0.26563 0.26728 0.27447 0.27698 0.27937 0.28133 0.28308 0.28371 0.28556 0.28653 0.28766 0.28890 0.29097 0.29285 0.29335 0.29442 0.29577 0.29627 0.29749 0.29803 0.29915 0.30058 0.30257 0.30547 0.30586 0.30807 0.31288 0.31515 0.31732 0.31989 0.32253 0.33003 0.33256 0.33503 0.33552 0.33803 0.33840 0.33854 0.33874 0.33879 0.33887 0.33897 0.33953 0.33964 0.33987 0.33991 0.34001 0.34015 0.34046 0.34100 0.34134 0.34141 0.34150 0.34154 0.34164 0.34170 0.34184 0.34191 0.34194 0.34213 0.34222 0.34234 0.34236 0.34254 0.34268 0.34276 0.34294 0.34300 0.34321 0.34343 0.34354 0.34363 0.34384 0.34388 0.34406 0.34420 0.34430 0.34440 0.34472 0.34494 0.34540 0.34625 0.34648 0.34756 0.34819 0.34887 0.35029 0.35121 0.35518 0.35568 0.36078 0.36628 0.36955 0.37202 0.37540 0.37953 0.38118 0.38425 0.38921 0.39296 0.40334 0.40581 0.40807 0.41953 0.41970 0.42880 0.45015 0.46007 0.48536 0.50362 0.52632 0.52921 0.53176 0.55124 0.68946 0.91678 0.93989 1.12088 1.42517 -6.90468536e-13 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 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 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 2.73599 2.71910 2.74504 2.69734 2.71492 2.72522 2.70483 2.73565 2.70901 2.69966 2.69664 1.86731 2.66547 1.83998 2.77326 2.54289 2.71163 1.82386 2.36984 2.40484 2.30302 2.92423 2.92647 2.89214 2.92345 2.93421 2.89298 2.89766 2.08360 2.91953 2.07730 2.89808 2.90345 2.89609 2.06982 2.06586 2.06333 2.06598 2.89546 2.06629 2.06670 2.92507 2.89677 2.06526 2.06758 2.06367 2.92421 2.89920 2.07113 2.06366 2.06683 2.90282 2.07286 2.06687 2.90782 2.07886 2.91807 2.91200 2.06449 2.91686 2.90459 2.06716 2.05923 2.06531 2.06792 2.06285 2.07108 2.06260 2.08317 2.90743 2.90034 2.07789 2.06938 2.06552 2.07053 2.93457 2.90475 2.07370 2.90858 2.07282 2.07629 2.91530 2.89908 2.07689 2.90242 2.06669 2.07033 2.06771 2.92637 2.06115 2.07221 2.06696 2.06965 2.06912 2.06251 2.06525 2.06745 2.06924 2.06640 2.06640 2.06898 2.90368 2.95470 2.06782 2.06632 2.06405 2.07006 2.86589 2.88476 2.07215 2.07206 2.06623 2.06627 2.06623 1.95578 1.95219 1.89827 1.99059 2.03304 1.94979 1.82062 2.06271 1.88861 1.86192 1.82934 1.90644 1.92001 1.99868 1.93809 1.89452 1.84033 1.90921 1.94468 1.91964 1.95288 1.91752 1.84397 1.88827 2.03255 1.86025 1.91773 1.90139 1.83347 1.89720 2.12113 1.85888 1.84320 1.93342 1.82724 1.92452 1.86094 1.93178 1.98280 1.81139 1.91696 1.94743 1.92949 1.97614 1.88220 1.79396 1.91444 1.96288 1.93062 1.96881 1.89194 1.82032 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1.87521 1.94945 1.91948 1.93441 1.87985 1.88572 1.89309 1.96266 1.91971 1.93270 1.87338 1.88464 1.88820 1.87121 1.92763 1.93248 1.91453 1.90721 1.91035 1.96019 1.88943 1.91659 1.90531 1.90342 1.88750 1.92375 1.95322 1.91831 1.89940 1.87927 1.88803 2.20771 2.03269 2.04226 2.17176 1.93346 2.17797 1.97856 1.87592 1.87636 1.94195 1.94251 1.84162 1.92429 1.93973 1.93954 1.88885 1.88905 1.88058 1.91488 -0.12123 -2.19913 -2.44999 -0.24419 1.80883 2.20308 0.11748 -1.98537 1.57229 -0.42735 -2.56635 -2.88540 -0.58733 1.37884 0.21444 -1.96183 2.28870 1.17642 -3.12839 -0.96391 1.14928 -2.93600 -0.90180 -3.03240 1.06341 -1.01545 1.07697 -1.03151 3.12619 -2.17315 -0.00605 2.07198 1.31472 -2.85088 -0.67480 -1.57026 2.49612 0.47526 0.01294 -3.12652 -2.57168 -0.48649 1.63242 2.94251 0.80998 -1.29721 -1.36582 2.78484 0.67765 0.83121 -1.30132 2.87468 0.43488 -1.62832 2.56861 -1.56085 2.65913 0.57288 2.49135 0.42814 -1.65811 -1.03702 3.14040 1.06008 1.04955 -1.05621 -3.13653 -3.04606 1.13136 -0.94896 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2.94852 0.85420 0.82852 -1.26506 2.92380 2.95860 0.86502 -1.22931 -0.61446 -2.71934 1.50668 -2.71770 1.46061 -0.59656 1.38479 -0.72008 -2.77725 -1.02807 1.08826 -3.09673 1.06762 -3.09924 -1.00104 3.12646 -1.04040 1.05780 1.23709 -1.87190 -0.90161 2.27259 -2.97042 0.20378 3.13869 -0.99101 0.98417 -0.00076 2.15273 -2.15527 -3.13966 1.04908 -1.04509 1.02673 -1.06771 3.12130 -1.02188 -3.11632 1.07269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000036 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -6.609935e-13 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 23 23 23 24 24 25 25 25 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 38 38 38 39 39 40 40 40 41 41 41 42 42 42 43 43 44 44 44 45 45 45 47 48 48 48 49 49 49 13 15 14 17 16 23 17 27 26 37 31 94 37 101 39 47 43 105 46 46 47 16 18 29 15 20 30 19 50 21 51 22 25 19 52 53 54 55 22 56 57 24 33 58 59 60 24 26 61 62 63 31 64 65 32 66 28 34 67 31 38 68 69 70 71 72 73 74 75 35 40 76 77 78 79 39 41 80 36 81 82 37 42 83 43 84 85 86 44 87 88 89 90 91 92 93 95 96 97 98 99 45 46 100 102 103 104 48 49 106 107 108 109 110 1.4478 1.4389 1.4526 1.4274 1.4367 1.4421 1.4313 1.4476 1.4335 1.4286 1.427 0.9881 1.4105 0.9737 1.4675 1.3456 1.4349 0.9651 1.2541 1.2726 1.2187 1.5474 1.5486 1.5305 1.547 1.5527 1.5309 1.5334 1.1026 1.545 1.0993 1.5336 1.5364 1.5325 1.0953 1.0932 1.0919 1.0933 1.5322 1.0934 1.0937 1.5479 1.5329 1.0929 1.0941 1.092 1.5474 1.5342 1.096 1.092 1.0937 1.5361 1.0969 1.0937 1.5388 1.1001 1.5442 1.541 1.0925 1.5435 1.537 1.0939 1.0897 1.0929 1.0943 1.0916 1.096 1.0915 1.1024 1.5385 1.5348 1.0996 1.0951 1.093 1.0957 1.5529 1.5371 1.0974 1.5392 1.0969 1.0987 1.5427 1.5341 1.099 1.5359 1.0936 1.0956 1.0942 1.5486 1.0907 1.0966 1.0938 1.0952 1.0949 1.0914 1.0929 1.094 1.095 1.0935 1.0935 1.0949 1.5366 1.5636 1.0942 1.0934 1.0922 1.0954 1.5166 1.5266 1.0965 1.0965 1.0934 1.0934 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 16 17 26 31 37 39 43 1 1 1 16 16 18 2 2 2 15 15 20 1 1 1 14 14 19 3 3 3 13 13 21 2 2 2 4 4 22 13 13 13 19 19 52 15 15 15 18 18 54 14 14 14 22 22 56 16 16 16 24 24 33 17 17 17 20 20 59 3 3 3 24 24 26 21 21 21 23 23 62 17 17 17 31 31 64 5 5 5 23 23 32 4 4 4 28 28 34 27 27 27 31 31 38 13 13 13 69 69 70 14 14 14 72 72 73 6 6 6 25 25 28 26 26 26 35 35 40 21 21 21 77 77 78 27 27 27 39 39 41 32 32 32 36 36 81 35 35 35 37 37 42 5 5 5 7 7 36 28 28 28 84 84 85 8 8 8 34 34 44 32 32 32 88 88 89 34 34 34 91 91 92 36 36 36 95 95 96 9 9 9 37 37 98 39 39 39 45 45 46 44 44 44 102 102 103 10 10 11 8 8 12 47 47 47 49 49 106 48 48 48 108 108 109 1 2 3 4 5 6 7 8 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 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 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 42 42 42 42 42 42 43 43 43 43 43 43 44 44 44 44 44 44 45 45 45 45 45 45 46 46 46 47 47 47 48 48 48 48 48 48 49 49 49 49 49 49 15 17 23 27 37 94 101 47 105 16 18 29 18 29 29 15 20 30 20 30 30 14 19 50 19 50 50 13 21 51 21 51 51 4 22 25 22 25 25 19 52 53 52 53 53 18 54 55 54 55 55 22 56 57 56 57 57 24 33 58 33 58 58 20 59 60 59 60 60 24 26 61 26 61 61 23 62 63 62 63 63 31 64 65 64 65 65 23 32 66 32 66 66 28 34 67 34 67 67 31 38 68 38 68 68 69 70 71 70 71 71 72 73 74 73 74 74 25 28 75 28 75 75 35 40 76 40 76 76 77 78 79 78 79 79 39 41 80 41 80 80 36 81 82 81 82 82 37 42 83 42 83 83 7 36 43 36 43 43 84 85 86 85 86 86 34 44 87 44 87 87 88 89 90 89 90 90 91 92 93 92 93 93 95 96 97 96 97 97 37 98 99 98 99 99 45 46 100 46 100 100 102 103 104 103 104 104 11 44 44 12 48 48 49 106 107 106 107 107 108 109 110 109 110 110 112.0579 111.8523 108.7628 114.0522 116.4848 111.715 104.3141 118.1847 108.2093 106.6801 104.8133 109.2309 110.0084 114.5161 111.0445 108.5477 105.4431 109.3894 111.4217 109.9871 111.8917 109.8656 105.6517 108.1897 116.4565 106.5846 109.8781 108.9418 105.0499 108.7017 121.532 106.506 105.6076 110.7767 104.6929 110.2666 106.624 110.6828 113.606 103.7848 109.834 111.5796 110.5517 113.2243 107.8423 102.7865 109.6891 112.4647 110.6165 112.8048 108.4002 104.2966 109.782 112.1566 110.4849 112.785 107.3476 99.4264 117.61 108.6413 111.897 110.1374 108.7452 103.5941 108.9992 111.1937 111.1948 113.6332 108.133 106.2093 109.6932 106.5109 114.8655 111.3982 107.8474 104.5828 109.9266 112.3054 109.865 111.8974 108.2314 115.0951 106.7586 109.9661 108.1522 109.5256 106.9922 106.3898 110.2249 108.8124 115.0241 107.5094 108.7005 108.8711 107.1626 108.069 115.7914 108.3799 108.3311 107.7357 113.0246 109.3119 112.3363 106.349 107.8498 112.415 110.0544 109.2926 108.1774 108.1995 108.6124 110.6867 110.3486 109.9737 108.1908 109.158 108.4272 110.3452 112.8346 107.6212 110.5097 107.294 108.0113 108.345 113.1446 107.5955 110.709 108.0778 108.8058 112.0061 111.6336 109.5877 108.3696 107.4116 107.6484 112.8745 111.3076 107.3438 112.152 105.2838 107.4248 113.4265 109.6006 108.9802 109.078 108.9665 106.5583 109.6869 110.8788 107.8565 113.7906 105.5537 108.7761 111.041 109.9579 103.8311 109.0713 109.3533 113.5216 111.6225 110.6775 110.9763 108.0868 107.8129 107.5039 106.461 108.4103 106.1012 117.2768 110.0338 107.9978 111.0542 112.437 110.2811 107.8935 107.5339 107.4414 111.6953 109.9783 110.8338 107.7073 108.0439 108.466 112.4523 109.9912 110.7358 107.337 107.9822 108.1859 107.2123 110.4451 110.7228 109.6945 109.275 109.4547 112.3105 108.2566 109.8126 109.1662 109.0577 108.1456 110.223 111.9111 109.9109 108.8273 107.6744 108.1759 126.4923 116.4644 117.0131 124.4325 110.779 124.7884 113.3632 107.4824 107.5073 111.2654 111.2976 105.5172 110.2537 111.1383 111.1275 108.2231 108.2346 107.7496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 15 15 15 13 13 13 17 17 17 14 14 14 23 23 23 16 16 16 27 27 27 17 17 17 37 37 37 26 26 26 94 94 94 101 101 101 47 47 47 39 39 105 105 105 1 1 1 18 18 18 29 29 29 1 1 1 16 16 16 29 29 29 1 1 1 16 16 16 18 18 18 2 2 2 20 20 20 30 30 30 2 2 2 15 15 15 30 30 30 2 2 2 15 15 15 20 20 20 1 1 1 14 14 14 50 50 50 3 3 3 13 13 13 51 51 51 2 2 2 4 4 4 25 25 25 2 2 2 4 4 4 22 22 22 13 13 13 52 52 52 53 53 53 14 14 14 56 56 56 57 57 57 16 16 16 33 33 33 58 58 58 16 16 16 24 24 24 58 58 58 3 3 3 26 26 26 61 61 61 3 3 3 24 24 24 61 61 61 17 17 17 64 64 64 65 65 65 5 5 5 23 23 23 66 66 66 4 4 4 34 34 34 67 67 67 4 4 4 28 28 28 67 67 67 27 27 27 38 38 38 68 68 68 27 27 27 31 31 31 68 68 68 26 26 26 40 40 40 76 76 76 26 26 26 35 35 35 76 76 76 27 27 27 41 41 41 80 80 80 27 27 27 39 39 39 80 80 80 32 32 32 81 81 81 82 82 82 35 35 35 42 42 42 83 83 83 35 35 35 37 37 37 83 83 83 5 5 5 7 7 7 36 36 36 8 8 8 34 34 34 87 87 87 39 39 39 46 46 46 100 100 100 39 39 45 45 100 100 8 8 8 12 12 12 47 47 47 106 106 106 107 107 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 9 9 9 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 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 39 39 39 39 39 39 39 39 39 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 47 47 47 47 47 47 48 48 48 48 48 48 48 48 13 13 13 15 15 15 14 14 14 17 17 17 16 16 16 23 23 23 17 17 17 27 27 27 26 26 26 37 37 37 31 31 31 37 37 37 39 39 39 47 47 43 43 43 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 29 29 29 29 29 29 29 29 29 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 30 30 30 30 30 30 30 30 30 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 33 33 33 33 33 33 33 33 33 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 28 28 28 28 28 28 28 28 28 34 34 34 34 34 34 34 34 34 31 31 31 31 31 31 31 31 31 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 40 40 40 40 40 40 40 40 40 39 39 39 39 39 39 39 39 39 41 41 41 41 41 41 41 41 41 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 45 45 45 45 45 45 45 45 45 46 46 46 46 46 46 48 48 48 48 48 48 49 49 49 49 49 49 49 49 16 18 29 14 19 50 15 20 30 4 22 25 13 21 51 24 26 61 2 22 25 28 34 67 23 32 66 7 36 43 25 28 75 5 36 43 34 44 87 12 48 37 98 99 3 21 51 3 21 51 3 21 51 19 52 53 19 52 53 19 52 53 69 70 71 69 70 71 69 70 71 1 19 50 1 19 50 1 19 50 22 56 57 22 56 57 22 56 57 72 73 74 72 73 74 72 73 74 18 54 55 18 54 55 18 54 55 24 33 58 24 33 58 24 33 58 20 59 60 20 59 60 20 59 60 31 64 65 31 64 65 31 64 65 15 54 55 15 54 55 15 54 55 17 59 60 17 59 60 17 59 60 23 62 63 23 62 63 23 62 63 77 78 79 77 78 79 77 78 79 21 62 63 21 62 63 21 62 63 5 32 66 5 32 66 5 32 66 6 28 75 6 28 75 6 28 75 35 40 76 35 40 76 35 40 76 31 38 68 31 38 68 31 38 68 39 41 80 39 41 80 39 41 80 6 25 75 6 25 75 6 25 75 84 85 86 84 85 86 84 85 86 36 81 82 36 81 82 36 81 82 88 89 90 88 89 90 88 89 90 8 44 87 8 44 87 8 44 87 91 92 93 91 92 93 91 92 93 37 42 83 37 42 83 37 42 83 5 7 43 5 7 43 5 7 43 95 96 97 95 96 97 95 96 97 9 98 99 9 98 99 9 98 99 45 46 100 45 46 100 45 46 100 102 103 104 102 103 104 102 103 104 10 11 10 11 10 11 49 106 107 49 106 107 108 109 110 108 109 110 108 109 109.7147 -6.9462 -126.0008 -140.3741 -13.991 103.6382 126.2269 6.7312 -113.7532 90.0855 -24.4852 -147.0413 -165.3212 -33.6518 79.0015 12.2864 -112.4044 131.1328 67.4038 -179.2436 -55.2279 65.8491 -168.2204 -51.6691 -173.7437 60.9288 -58.1808 61.7057 -59.1014 179.1173 -124.5124 -0.3465 118.7156 75.3281 -163.3432 -38.6631 -89.9692 143.0172 27.2304 0.7413 -179.1363 -147.3465 -27.8737 93.5307 168.5934 46.4085 -74.3245 -78.2558 159.5593 38.8263 47.6247 -74.5602 164.7068 24.917 -93.296 147.1706 -89.4303 152.3567 32.8234 142.7438 24.5308 -95.0026 -59.4169 179.9319 60.7381 60.1348 -60.5165 -179.7102 -174.5264 64.8223 -54.3714 69.1909 -50.8236 -173.813 -175.1289 64.8567 -58.1328 -50.456 -170.4705 66.5401 13.7969 -104.5917 136.1603 -103.7764 137.8351 18.587 132.6259 14.2373 -105.0107 -59.2201 -178.9526 61.4758 59.9131 -59.8194 -179.3909 -175.6852 64.5823 -54.9893 28.9647 -88.7258 150.5607 151.2142 33.5237 -87.1898 -87.5243 154.7852 34.0717 39.8713 -81.0231 154.9785 163.8818 42.9873 -81.0111 -74.954 164.1515 40.1532 31.9219 -86.5451 154.3416 -85.53 156.0031 36.8897 152.2792 33.8123 -85.301 -77.7551 162.2248 46.4954 45.173 -74.847 169.4235 165.0876 45.0675 -70.6619 -32.6213 84.4115 -153.9857 85.0945 -157.8727 -36.2699 -153.7774 -36.7446 84.8583 -27.5909 89.3459 -148.3751 90.3161 -152.7471 -30.4682 -149.5408 -32.604 89.675 -31.6152 86.2757 -153.166 93.3483 -148.7608 -28.2026 -145.5685 -27.6776 92.8806 55.4672 -66.2654 174.5705 -58.701 179.5664 60.4023 179.4134 57.6808 -61.4833 13.6104 -104.3227 135.4297 135.0444 17.1114 -103.1363 -101.9708 140.0961 19.8485 66.3064 -171.351 -50.1329 -53.2092 69.1334 -169.6484 -178.0765 -55.7339 65.4843 79.3449 -46.149 -163.6801 -161.4054 73.1008 -44.4303 -45.1368 -170.6307 71.8382 -54.1557 -177.3106 62.4679 -174.4107 62.4344 -57.7871 65.022 -58.1329 -178.3544 -62.7456 61.9674 -177.9109 176.4891 -58.798 61.3237 54.5753 179.2883 -60.59 -175.8928 56.9624 -60.3309 -54.2108 178.6445 61.3512 67.729 -59.4158 -176.7091 -70.7226 53.3529 170.4419 164.1525 -71.7721 45.317 46.3852 170.4607 -72.4503 -51.3143 -171.7489 68.9766 70.8573 -49.5772 -168.8518 -172.2692 67.2963 -51.9783 52.6937 174.8629 -68.8806 177.3086 -60.5222 55.7343 -63.6182 58.551 174.8075 54.9234 -66.0839 174.0284 -66.9152 172.0775 52.1897 174.4522 53.4449 -66.4429 175.9873 -62.4877 61.433 -57.3158 64.2092 -171.8701 59.1986 -179.2764 -55.3556 58.5312 -61.0028 179.0672 -69.0061 171.46 51.5299 175.7753 56.2414 -63.6887 -51.8129 -178.3273 62.6728 -174.2721 59.2135 -59.7864 69.769 -56.7454 -175.7453 51.6427 -70.3428 167.4562 176.4909 54.5054 -67.6956 -64.3105 173.7041 51.503 -174.7897 -55.2228 64.3047 61.0023 -179.4307 -59.9032 -56.3454 63.2216 -177.2509 -71.109 168.9378 48.9419 47.4705 -72.4827 167.5214 169.515 49.5618 -70.4341 -35.2062 -155.8068 86.3263 -155.7129 83.6865 -34.1804 79.3427 -41.2578 -159.1248 -58.9038 62.3526 -177.4297 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Gaussian 16 GINC-ENVY SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 636.3887000000001 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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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 23 23 23 24 24 25 25 25 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 38 38 38 39 39 40 40 40 41 41 41 42 42 42 43 43 44 44 44 45 45 45 47 48 48 48 49 49 49 13 15 14 17 16 23 17 27 26 37 31 94 37 101 39 47 43 105 46 46 47 16 18 29 15 20 30 19 50 21 51 22 25 19 52 53 54 55 22 56 57 24 33 58 59 60 24 26 61 62 63 31 64 65 32 66 28 34 67 31 38 68 69 70 71 72 73 74 75 35 40 76 77 78 79 39 41 80 36 81 82 37 42 83 43 84 85 86 44 87 88 89 90 91 92 93 95 96 97 98 99 45 46 100 102 103 104 48 49 106 107 108 109 110 1.4478 1.4389 1.4526 1.4274 1.4367 1.4421 1.4313 1.4476 1.4335 1.4286 1.427 0.9881 1.4105 0.9737 1.4675 1.3456 1.4349 0.9651 1.2541 1.2726 1.2187 1.5474 1.5486 1.5305 1.547 1.5527 1.5309 1.5334 1.1026 1.545 1.0993 1.5336 1.5364 1.5325 1.0953 1.0932 1.0919 1.0933 1.5322 1.0934 1.0937 1.5479 1.5329 1.0929 1.0941 1.092 1.5474 1.5342 1.096 1.092 1.0937 1.5361 1.0969 1.0937 1.5388 1.1001 1.5442 1.541 1.0925 1.5435 1.537 1.0939 1.0897 1.0929 1.0943 1.0916 1.096 1.0915 1.1024 1.5385 1.5348 1.0996 1.0951 1.093 1.0957 1.5529 1.5371 1.0974 1.5392 1.0969 1.0987 1.5427 1.5341 1.099 1.5359 1.0936 1.0956 1.0942 1.5486 1.0907 1.0966 1.0938 1.0952 1.0949 1.0914 1.0929 1.094 1.095 1.0935 1.0935 1.0949 1.5366 1.5636 1.0942 1.0934 1.0922 1.0954 1.5166 1.5266 1.0965 1.0965 1.0934 1.0934 1.0934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 14 16 17 26 31 37 39 43 1 1 1 16 16 18 2 2 2 15 15 20 1 1 1 14 14 19 3 3 3 13 13 21 2 2 2 4 4 22 13 13 13 19 19 52 15 15 15 18 18 54 14 14 14 22 22 56 16 16 16 24 24 33 17 17 17 20 20 59 3 3 3 24 24 26 21 21 21 23 23 62 17 17 17 31 31 64 5 5 5 23 23 32 4 4 4 28 28 34 27 27 27 31 31 38 13 13 13 69 69 70 14 14 14 72 72 73 6 6 6 25 25 28 26 26 26 35 35 40 21 21 21 77 77 78 27 27 27 39 39 41 32 32 32 36 36 81 35 35 35 37 37 42 5 5 5 7 7 36 28 28 28 84 84 85 8 8 8 34 34 44 32 32 32 88 88 89 34 34 34 91 91 92 36 36 36 95 95 96 9 9 9 37 37 98 39 39 39 45 45 46 44 44 44 102 102 103 10 10 11 8 8 12 47 47 47 49 49 106 48 48 48 108 108 109 1 2 3 4 5 6 7 8 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 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 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 42 42 42 42 42 42 43 43 43 43 43 43 44 44 44 44 44 44 45 45 45 45 45 45 46 46 46 47 47 47 48 48 48 48 48 48 49 49 49 49 49 49 15 17 23 27 37 94 101 47 105 16 18 29 18 29 29 15 20 30 20 30 30 14 19 50 19 50 50 13 21 51 21 51 51 4 22 25 22 25 25 19 52 53 52 53 53 18 54 55 54 55 55 22 56 57 56 57 57 24 33 58 33 58 58 20 59 60 59 60 60 24 26 61 26 61 61 23 62 63 62 63 63 31 64 65 64 65 65 23 32 66 32 66 66 28 34 67 34 67 67 31 38 68 38 68 68 69 70 71 70 71 71 72 73 74 73 74 74 25 28 75 28 75 75 35 40 76 40 76 76 77 78 79 78 79 79 39 41 80 41 80 80 36 81 82 81 82 82 37 42 83 42 83 83 7 36 43 36 43 43 84 85 86 85 86 86 34 44 87 44 87 87 88 89 90 89 90 90 91 92 93 92 93 93 95 96 97 96 97 97 37 98 99 98 99 99 45 46 100 46 100 100 102 103 104 103 104 104 11 44 44 12 48 48 49 106 107 106 107 107 108 109 110 109 110 110 112.0579 111.8523 108.7628 114.0522 116.4848 111.715 104.3141 118.1847 108.2093 106.6801 104.8133 109.2309 110.0084 114.5161 111.0445 108.5477 105.4431 109.3894 111.4217 109.9871 111.8917 109.8656 105.6517 108.1897 116.4565 106.5846 109.8781 108.9418 105.0499 108.7017 121.532 106.506 105.6076 110.7767 104.6929 110.2666 106.624 110.6828 113.606 103.7848 109.834 111.5796 110.5517 113.2243 107.8423 102.7865 109.6891 112.4647 110.6165 112.8048 108.4002 104.2966 109.782 112.1566 110.4849 112.785 107.3476 99.4264 117.61 108.6413 111.897 110.1374 108.7452 103.5941 108.9992 111.1937 111.1948 113.6332 108.133 106.2093 109.6932 106.5109 114.8655 111.3982 107.8474 104.5828 109.9266 112.3054 109.865 111.8974 108.2314 115.0951 106.7586 109.9661 108.1522 109.5256 106.9922 106.3898 110.2249 108.8124 115.0241 107.5094 108.7005 108.8711 107.1626 108.069 115.7914 108.3799 108.3311 107.7357 113.0246 109.3119 112.3363 106.349 107.8498 112.415 110.0544 109.2926 108.1774 108.1995 108.6124 110.6867 110.3486 109.9737 108.1908 109.158 108.4272 110.3452 112.8346 107.6212 110.5097 107.294 108.0113 108.345 113.1446 107.5955 110.709 108.0778 108.8058 112.0061 111.6336 109.5877 108.3696 107.4116 107.6484 112.8745 111.3076 107.3438 112.152 105.2838 107.4248 113.4265 109.6006 108.9802 109.078 108.9665 106.5583 109.6869 110.8788 107.8565 113.7906 105.5537 108.7761 111.041 109.9579 103.8311 109.0713 109.3533 113.5216 111.6225 110.6775 110.9763 108.0868 107.8129 107.5039 106.461 108.4103 106.1012 117.2768 110.0338 107.9978 111.0542 112.437 110.2811 107.8935 107.5339 107.4414 111.6953 109.9783 110.8338 107.7073 108.0439 108.466 112.4523 109.9912 110.7358 107.337 107.9822 108.1859 107.2123 110.4451 110.7228 109.6945 109.275 109.4547 112.3105 108.2566 109.8126 109.1662 109.0577 108.1456 110.223 111.9111 109.9109 108.8273 107.6744 108.1759 126.4923 116.4644 117.0131 124.4325 110.779 124.7884 113.3632 107.4824 107.5073 111.2654 111.2976 105.5172 110.2537 111.1383 111.1275 108.2231 108.2346 107.7496 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate 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 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 15 15 15 13 13 13 17 17 17 14 14 14 23 23 23 16 16 16 27 27 27 17 17 17 37 37 37 26 26 26 94 94 94 101 101 101 47 47 47 39 39 105 105 105 1 1 1 18 18 18 29 29 29 1 1 1 16 16 16 29 29 29 1 1 1 16 16 16 18 18 18 2 2 2 20 20 20 30 30 30 2 2 2 15 15 15 30 30 30 2 2 2 15 15 15 20 20 20 1 1 1 14 14 14 50 50 50 3 3 3 13 13 13 51 51 51 2 2 2 4 4 4 25 25 25 2 2 2 4 4 4 22 22 22 13 13 13 52 52 52 53 53 53 14 14 14 56 56 56 57 57 57 16 16 16 33 33 33 58 58 58 16 16 16 24 24 24 58 58 58 3 3 3 26 26 26 61 61 61 3 3 3 24 24 24 61 61 61 17 17 17 64 64 64 65 65 65 5 5 5 23 23 23 66 66 66 4 4 4 34 34 34 67 67 67 4 4 4 28 28 28 67 67 67 27 27 27 38 38 38 68 68 68 27 27 27 31 31 31 68 68 68 26 26 26 40 40 40 76 76 76 26 26 26 35 35 35 76 76 76 27 27 27 41 41 41 80 80 80 27 27 27 39 39 39 80 80 80 32 32 32 81 81 81 82 82 82 35 35 35 42 42 42 83 83 83 35 35 35 37 37 37 83 83 83 5 5 5 7 7 7 36 36 36 8 8 8 34 34 34 87 87 87 39 39 39 46 46 46 100 100 100 39 39 45 45 100 100 8 8 8 12 12 12 47 47 47 106 106 106 107 107 107 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 9 9 9 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 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 39 39 39 39 39 39 39 39 39 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 47 47 47 47 47 47 48 48 48 48 48 48 48 48 48 13 13 13 15 15 15 14 14 14 17 17 17 16 16 16 23 23 23 17 17 17 27 27 27 26 26 26 37 37 37 31 31 31 37 37 37 39 39 39 47 47 43 43 43 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 29 29 29 29 29 29 29 29 29 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 30 30 30 30 30 30 30 30 30 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 33 33 33 33 33 33 33 33 33 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 28 28 28 28 28 28 28 28 28 34 34 34 34 34 34 34 34 34 31 31 31 31 31 31 31 31 31 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 40 40 40 40 40 40 40 40 40 39 39 39 39 39 39 39 39 39 41 41 41 41 41 41 41 41 41 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 43 43 43 44 44 44 44 44 44 44 44 44 45 45 45 45 45 45 45 45 45 46 46 46 46 46 46 48 48 48 48 48 48 49 49 49 49 49 49 49 49 49 16 18 29 14 19 50 15 20 30 4 22 25 13 21 51 24 26 61 2 22 25 28 34 67 23 32 66 7 36 43 25 28 75 5 36 43 34 44 87 12 48 37 98 99 3 21 51 3 21 51 3 21 51 19 52 53 19 52 53 19 52 53 69 70 71 69 70 71 69 70 71 1 19 50 1 19 50 1 19 50 22 56 57 22 56 57 22 56 57 72 73 74 72 73 74 72 73 74 18 54 55 18 54 55 18 54 55 24 33 58 24 33 58 24 33 58 20 59 60 20 59 60 20 59 60 31 64 65 31 64 65 31 64 65 15 54 55 15 54 55 15 54 55 17 59 60 17 59 60 17 59 60 23 62 63 23 62 63 23 62 63 77 78 79 77 78 79 77 78 79 21 62 63 21 62 63 21 62 63 5 32 66 5 32 66 5 32 66 6 28 75 6 28 75 6 28 75 35 40 76 35 40 76 35 40 76 31 38 68 31 38 68 31 38 68 39 41 80 39 41 80 39 41 80 6 25 75 6 25 75 6 25 75 84 85 86 84 85 86 84 85 86 36 81 82 36 81 82 36 81 82 88 89 90 88 89 90 88 89 90 8 44 87 8 44 87 8 44 87 91 92 93 91 92 93 91 92 93 37 42 83 37 42 83 37 42 83 5 7 43 5 7 43 5 7 43 95 96 97 95 96 97 95 96 97 9 98 99 9 98 99 9 98 99 45 46 100 45 46 100 45 46 100 102 103 104 102 103 104 102 103 104 10 11 10 11 10 11 49 106 107 49 106 107 108 109 110 108 109 110 108 109 110 109.7147 -6.9462 -126.0008 -140.3741 -13.991 103.6382 126.2269 6.7312 -113.7532 90.0855 -24.4852 -147.0413 -165.3212 -33.6518 79.0015 12.2864 -112.4044 131.1328 67.4038 -179.2436 -55.2279 65.8491 -168.2204 -51.6691 -173.7437 60.9288 -58.1808 61.7057 -59.1014 179.1173 -124.5124 -0.3465 118.7156 75.3281 -163.3432 -38.6631 -89.9692 143.0172 27.2304 0.7413 -179.1363 -147.3465 -27.8737 93.5307 168.5934 46.4085 -74.3245 -78.2558 159.5593 38.8263 47.6247 -74.5602 164.7068 24.917 -93.296 147.1706 -89.4303 152.3567 32.8234 142.7438 24.5308 -95.0026 -59.4169 179.9319 60.7381 60.1348 -60.5165 -179.7102 -174.5264 64.8223 -54.3714 69.1909 -50.8236 -173.813 -175.1289 64.8567 -58.1328 -50.456 -170.4705 66.5401 13.7969 -104.5917 136.1603 -103.7764 137.8351 18.587 132.6259 14.2373 -105.0107 -59.2201 -178.9526 61.4758 59.9131 -59.8194 -179.3909 -175.6852 64.5823 -54.9893 28.9647 -88.7258 150.5607 151.2142 33.5237 -87.1898 -87.5243 154.7852 34.0717 39.8713 -81.0231 154.9785 163.8818 42.9873 -81.0111 -74.954 164.1515 40.1532 31.9219 -86.5451 154.3416 -85.53 156.0031 36.8897 152.2792 33.8123 -85.301 -77.7551 162.2248 46.4954 45.173 -74.847 169.4235 165.0876 45.0675 -70.6619 -32.6213 84.4115 -153.9857 85.0945 -157.8727 -36.2699 -153.7774 -36.7446 84.8583 -27.5909 89.3459 -148.3751 90.3161 -152.7471 -30.4682 -149.5408 -32.604 89.675 -31.6152 86.2757 -153.166 93.3483 -148.7608 -28.2026 -145.5685 -27.6776 92.8806 55.4672 -66.2654 174.5705 -58.701 179.5664 60.4023 179.4134 57.6808 -61.4833 13.6104 -104.3227 135.4297 135.0444 17.1114 -103.1363 -101.9708 140.0961 19.8485 66.3064 -171.351 -50.1329 -53.2092 69.1334 -169.6484 -178.0765 -55.7339 65.4843 79.3449 -46.149 -163.6801 -161.4054 73.1008 -44.4303 -45.1368 -170.6307 71.8382 -54.1557 -177.3106 62.4679 -174.4107 62.4344 -57.7871 65.022 -58.1329 -178.3544 -62.7456 61.9674 -177.9109 176.4891 -58.798 61.3237 54.5753 179.2883 -60.59 -175.8928 56.9624 -60.3309 -54.2108 178.6445 61.3512 67.729 -59.4158 -176.7091 -70.7226 53.3529 170.4419 164.1525 -71.7721 45.317 46.3852 170.4607 -72.4503 -51.3143 -171.7489 68.9766 70.8573 -49.5772 -168.8518 -172.2692 67.2963 -51.9783 52.6937 174.8629 -68.8806 177.3086 -60.5222 55.7343 -63.6182 58.551 174.8075 54.9234 -66.0839 174.0284 -66.9152 172.0775 52.1897 174.4522 53.4449 -66.4429 175.9873 -62.4877 61.433 -57.3158 64.2092 -171.8701 59.1986 -179.2764 -55.3556 58.5312 -61.0028 179.0672 -69.0061 171.46 51.5299 175.7753 56.2414 -63.6887 -51.8129 -178.3273 62.6728 -174.2721 59.2135 -59.7864 69.769 -56.7454 -175.7453 51.6427 -70.3428 167.4562 176.4909 54.5054 -67.6956 -64.3105 173.7041 51.503 -174.7897 -55.2228 64.3047 61.0023 -179.4307 -59.9032 -56.3454 63.2216 -177.2509 -71.109 168.9378 48.9419 47.4705 -72.4827 167.5214 169.515 49.5618 -70.4341 -35.2062 -155.8068 86.3263 -155.7129 83.6865 -34.1804 79.3427 -41.2578 -159.1248 -58.9038 62.3526 -177.4297 61.1703 -177.5733 -57.3556 179.1332 -59.6104 60.6073 70.8802 -107.2517 -51.6582 130.21 -170.1924 11.6757 179.8343 -56.7802 56.3896 -0.0427 123.3428 -123.4874 -179.8891 60.1082 -59.8791 58.8274 -61.1753 178.8374 -58.5491 -178.5518 61.4609 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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. 0.00056 0.00165 0.00176 0.00186 0.00197 0.00211 0.00222 0.00229 0.00249 0.00260 0.00274 0.00303 0.00320 0.00346 0.00361 0.00383 0.00438 0.00443 0.00484 0.00502 0.00536 0.00664 0.00713 0.00767 0.00787 0.00865 0.01159 0.01197 0.01382 0.01454 0.01757 0.01871 0.01904 0.01929 0.02246 0.02404 0.02466 0.02491 0.02606 0.02700 0.02824 0.02957 0.03026 0.03114 0.03310 0.03450 0.03603 0.03656 0.03685 0.03706 0.03813 0.03861 0.03923 0.03973 0.03992 0.04010 0.04013 0.04124 0.04139 0.04153 0.04165 0.04215 0.04242 0.04251 0.04274 0.04282 0.04352 0.04362 0.04400 0.04450 0.04472 0.04475 0.04520 0.04531 0.04551 0.04577 0.04582 0.04592 0.04617 0.04631 0.04643 0.04652 0.04666 0.04682 0.04686 0.04693 0.04710 0.04747 0.04766 0.04786 0.04903 0.04911 0.04963 0.05019 0.05121 0.05146 0.05234 0.05357 0.05583 0.05596 0.05677 0.05817 0.05873 0.05952 0.06053 0.06075 0.06159 0.06182 0.06257 0.06332 0.06497 0.06537 0.06766 0.06995 0.07014 0.07100 0.07152 0.07187 0.07259 0.07326 0.07608 0.07706 0.07768 0.08205 0.08313 0.08494 0.08533 0.08628 0.08704 0.08795 0.08820 0.09021 0.09116 0.09220 0.09713 0.09950 0.09995 0.10200 0.10611 0.10777 0.10929 0.11520 0.11718 0.12014 0.12074 0.12085 0.12106 0.12187 0.12224 0.12269 0.12298 0.12377 0.12391 0.12500 0.12654 0.13185 0.13392 0.13830 0.14086 0.14102 0.14189 0.14348 0.14390 0.14504 0.14541 0.14632 0.14741 0.14938 0.14956 0.15001 0.15115 0.15238 0.15331 0.15413 0.15513 0.15721 0.16151 0.16270 0.16353 0.16495 0.16916 0.17190 0.17820 0.17841 0.18078 0.18170 0.18673 0.18879 0.18951 0.19034 0.19247 0.19555 0.19698 0.19997 0.20394 0.20530 0.20657 0.20835 0.21008 0.21265 0.21823 0.21962 0.22074 0.22300 0.22464 0.23154 0.23389 0.23661 0.23805 0.23964 0.24259 0.24458 0.24693 0.24884 0.24961 0.25371 0.25748 0.25839 0.26055 0.26267 0.26488 0.26763 0.27081 0.27127 0.27351 0.27650 0.27903 0.28106 0.28199 0.28324 0.28767 0.28854 0.29123 0.29347 0.29591 0.29628 0.29830 0.30100 0.30190 0.30465 0.30528 0.30812 0.30926 0.31285 0.31666 0.31782 0.31845 0.32208 0.32448 0.32565 0.32573 0.32641 0.32699 0.33034 0.33166 0.33180 0.33238 0.33312 0.33334 0.33395 0.33421 0.33465 0.33535 0.33559 0.33581 0.33590 0.33621 0.33703 0.33728 0.33755 0.33776 0.33804 0.33816 0.33888 0.33902 0.33927 0.33957 0.33977 0.34014 0.34022 0.34041 0.34048 0.34121 0.34193 0.34267 0.34279 0.34328 0.34392 0.34402 0.34511 0.34524 0.34534 0.34577 0.34625 0.34669 0.34686 0.34716 0.34724 0.34762 0.34836 0.34863 0.34879 0.34919 0.35019 0.35085 0.35266 0.36225 0.36326 0.36422 0.38242 0.38580 0.39673 0.40145 0.40688 0.44751 0.47547 0.49770 0.49844 0.53105 0.54936 0.74200 0.84193 0.88645 1.14418 Angle between quadratic step and forces= 84.18 degrees. 1 2 0.00000275 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 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 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 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2.06260 2.08317 2.90743 2.90034 2.07789 2.06938 2.06552 2.07053 2.93457 2.90475 2.07370 2.90858 2.07282 2.07629 2.91530 2.89908 2.07689 2.90242 2.06669 2.07033 2.06771 2.92637 2.06115 2.07221 2.06696 2.06965 2.06912 2.06251 2.06525 2.06745 2.06924 2.06640 2.06640 2.06898 2.90368 2.95470 2.06782 2.06632 2.06405 2.07006 2.86589 2.88476 2.07215 2.07206 2.06623 2.06627 2.06623 1.95578 1.95219 1.89827 1.99059 2.03304 1.94979 1.82062 2.06271 1.88861 1.86192 1.82934 1.90644 1.92001 1.99868 1.93809 1.89452 1.84033 1.90921 1.94468 1.91964 1.95288 1.91752 1.84397 1.88827 2.03255 1.86025 1.91773 1.90139 1.83347 1.89720 2.12113 1.85888 1.84320 1.93342 1.82723 1.92452 1.86094 1.93178 1.98280 1.81139 1.91696 1.94743 1.92949 1.97614 1.88220 1.79396 1.91444 1.96288 1.93062 1.96881 1.89194 1.82032 1.91606 1.95750 1.92833 1.96847 1.87357 1.73532 2.05268 1.89615 1.95297 1.92226 1.89796 1.80806 1.90239 1.94070 1.94072 1.98327 1.88728 1.85370 1.91451 1.85897 2.00478 1.94427 1.88229 1.82531 1.91858 1.96010 1.91751 1.95298 1.88899 2.00879 1.86329 1.91927 1.88761 1.91158 1.86737 1.85685 1.92379 1.89913 2.00755 1.87639 1.89718 1.90016 1.87034 1.88616 2.02094 1.89159 1.89073 1.88034 1.97265 1.90785 1.96064 1.85614 1.88233 1.96201 1.92081 1.90752 1.88805 1.88844 1.89564 1.93185 1.92595 1.91940 1.88829 1.90517 1.89241 1.92589 1.96934 1.87834 1.92876 1.87263 1.88515 1.89098 1.97475 1.87790 1.93224 1.88631 1.89902 1.95487 1.94837 1.91267 1.89141 1.87469 1.87882 1.97003 1.94268 1.87350 1.95742 1.83755 1.87492 1.97967 1.91289 1.90206 1.90377 1.90182 1.85979 1.91440 1.93520 1.88245 1.98602 1.84226 1.89850 1.93803 1.91913 1.81219 1.90365 1.90858 1.98133 1.94818 1.93169 1.93690 1.88647 1.88169 1.87630 1.85809 1.89212 1.85182 2.04687 1.92045 1.88492 1.93826 1.96240 1.92477 1.88310 1.87682 1.87521 1.94945 1.91948 1.93441 1.87985 1.88572 1.89309 1.96266 1.91971 1.93270 1.87338 1.88464 1.88820 1.87121 1.92763 1.93248 1.91453 1.90721 1.91035 1.96019 1.88943 1.91659 1.90531 1.90342 1.88750 1.92375 1.95322 1.91831 1.89940 1.87927 1.88803 2.20771 2.03269 2.04226 2.17176 1.93346 2.17797 1.97856 1.87592 1.87636 1.94195 1.94251 1.84162 1.92429 1.93973 1.93954 1.88885 1.88905 1.88058 1.91488 -0.12123 -2.19913 -2.44999 -0.24419 1.80883 2.20308 0.11748 -1.98537 1.57229 -0.42735 -2.56635 -2.88540 -0.58733 1.37884 0.21444 -1.96183 2.28870 1.17642 -3.12839 -0.96391 1.14928 -2.93600 -0.90180 -3.03240 1.06341 -1.01545 1.07697 -1.03151 3.12619 -2.17315 -0.00605 2.07198 1.31472 -2.85088 -0.67480 -1.57026 2.49612 0.47526 0.01294 -3.12652 -2.57168 -0.48649 1.63242 2.94251 0.80998 -1.29721 -1.36582 2.78484 0.67765 0.83121 -1.30132 2.87468 0.43488 -1.62832 2.56861 -1.56085 2.65913 0.57288 2.49135 0.42814 -1.65811 -1.03702 3.14040 1.06008 1.04955 -1.05621 -3.13653 -3.04606 1.13136 -0.94896 1.20761 -0.88704 -3.03361 -3.05658 1.13196 -1.01461 -0.88062 -2.97527 1.16134 0.24080 -1.82547 2.37645 -1.81124 2.40568 0.32440 2.31476 0.24849 -1.83278 -1.03359 -3.12331 1.07296 1.04568 -1.04404 -3.13096 -3.06629 1.12717 -0.95974 0.50553 -1.54856 2.62778 2.63919 0.58510 -1.52175 -1.52759 2.70151 0.59466 0.69589 -1.41412 2.70488 2.86028 0.75027 -1.41391 -1.30819 2.86498 0.70080 0.55714 -1.51050 2.69377 -1.49278 2.72277 0.64385 2.65777 0.59014 -1.48878 -1.35708 2.83136 0.81150 0.78842 -1.30633 2.95700 2.88132 0.78658 -1.23328 -0.56935 1.47326 -2.68756 1.48518 -2.75540 -0.63303 -2.68392 -0.64131 1.48106 -0.48155 1.55938 -2.58963 1.57631 -2.66594 -0.53177 -2.60998 -0.56905 1.56512 -0.55179 1.50580 -2.67325 1.62923 -2.59637 -0.49223 -2.54065 -0.48307 1.62107 0.96809 -1.15655 3.04683 -1.02453 3.13403 1.05422 3.13135 1.00672 -1.07309 0.23755 -1.82077 2.36369 2.35697 0.29865 -1.80007 -1.77973 2.44514 0.34642 1.15726 -2.99064 -0.87498 -0.92868 1.20661 -2.96092 -3.10802 -0.97274 1.14292 1.38483 -0.80545 -2.85676 -2.81706 1.27585 -0.77546 -0.78779 -2.97807 1.25381 -0.94520 -3.09465 1.09027 -3.04404 1.08969 -1.00858 1.13485 -1.01461 -3.11287 -1.09512 1.08154 -3.10513 3.08032 -1.02622 1.07030 0.95252 3.12917 -1.05750 -3.06991 0.99418 -1.05297 -0.94616 3.11793 1.07078 1.18209 -1.03700 -3.08416 -1.23434 0.93118 2.97477 2.86500 -1.25266 0.79093 0.80958 2.97510 -1.26450 -0.89560 -2.99758 1.20387 1.23669 -0.86529 -2.94702 -3.00666 1.17454 -0.90719 0.91968 3.05193 -1.20219 3.09462 -1.05631 0.97275 -1.11035 1.02191 3.05097 0.95859 -1.15338 3.03737 -1.16789 3.00332 0.91088 3.04477 0.93279 -1.15965 3.07156 -1.09062 1.07221 -1.00035 1.12066 -2.99970 1.03321 -3.12896 -0.96614 1.02156 -1.06470 3.12531 -1.20438 2.99254 0.89937 3.06786 0.98160 -1.11158 -0.90431 -3.11240 1.09385 -3.04162 1.03347 -1.04347 1.21770 -0.99039 -3.06733 0.90133 -1.22771 2.92266 3.08035 0.95130 -1.18151 -1.12243 3.03171 0.89890 -3.05066 -0.96382 1.12233 1.06469 -3.13166 -1.04551 -0.98341 1.10342 -3.09361 -1.24109 2.94852 0.85420 0.82852 -1.26506 2.92380 2.95860 0.86502 -1.22931 -0.61446 -2.71934 1.50668 -2.71770 1.46060 -0.59656 1.38479 -0.72008 -2.77725 -1.02807 1.08826 -3.09673 1.06762 -3.09924 -1.00104 3.12646 -1.04040 1.05780 1.23709 -1.87189 -0.90161 2.27259 -2.97042 0.20378 3.13871 -0.99099 0.98419 -0.00074 2.15275 -2.15525 -3.13965 1.04909 -1.04508 1.02673 -1.06771 3.12130 -1.02187 -3.11632 1.07270 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000038 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.905970e-13 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 23 23 23 24 24 25 25 25 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 38 38 38 39 39 40 40 40 41 41 41 42 42 42 43 43 44 44 44 45 45 45 47 48 48 48 49 49 49 13 15 14 17 16 23 17 27 26 37 31 94 37 101 39 47 43 105 46 46 47 16 18 29 15 20 30 19 50 21 51 22 25 19 52 53 54 55 22 56 57 24 33 58 59 60 24 26 61 62 63 31 64 65 32 66 28 34 67 31 38 68 69 70 71 72 73 74 75 35 40 76 77 78 79 39 41 80 36 81 82 37 42 83 43 84 85 86 44 87 88 89 90 91 92 93 95 96 97 98 99 45 46 100 102 103 104 48 49 106 107 108 109 110 1.4478 1.4389 1.4526 1.4274 1.4367 1.4421 1.4313 1.4476 1.4335 1.4286 1.427 0.9881 1.4105 0.9737 1.4675 1.3456 1.4349 0.9651 1.2541 1.2726 1.2187 1.5474 1.5486 1.5305 1.547 1.5527 1.5309 1.5334 1.1026 1.545 1.0993 1.5336 1.5364 1.5325 1.0953 1.0932 1.0919 1.0933 1.5322 1.0934 1.0937 1.5479 1.5329 1.0929 1.0941 1.092 1.5474 1.5342 1.096 1.092 1.0937 1.5361 1.0969 1.0937 1.5388 1.1001 1.5442 1.541 1.0925 1.5435 1.537 1.0939 1.0897 1.0929 1.0943 1.0916 1.096 1.0915 1.1024 1.5385 1.5348 1.0996 1.0951 1.093 1.0957 1.5529 1.5371 1.0974 1.5392 1.0969 1.0987 1.5427 1.5341 1.099 1.5359 1.0936 1.0956 1.0942 1.5486 1.0907 1.0966 1.0938 1.0952 1.0949 1.0914 1.0929 1.094 1.095 1.0935 1.0935 1.0949 1.5366 1.5636 1.0942 1.0934 1.0922 1.0954 1.5166 1.5266 1.0965 1.0965 1.0934 1.0934 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 16 17 26 31 37 39 43 1 1 1 16 16 18 2 2 2 15 15 20 1 1 1 14 14 19 3 3 3 13 13 21 2 2 2 4 4 22 13 13 13 19 19 52 15 15 15 18 18 54 14 14 14 22 22 56 16 16 16 24 24 33 17 17 17 20 20 59 3 3 3 24 24 26 21 21 21 23 23 62 17 17 17 31 31 64 5 5 5 23 23 32 4 4 4 28 28 34 27 27 27 31 31 38 13 13 13 69 69 70 14 14 14 72 72 73 6 6 6 25 25 28 26 26 26 35 35 40 21 21 21 77 77 78 27 27 27 39 39 41 32 32 32 36 36 81 35 35 35 37 37 42 5 5 5 7 7 36 28 28 28 84 84 85 8 8 8 34 34 44 32 32 32 88 88 89 34 34 34 91 91 92 36 36 36 95 95 96 9 9 9 37 37 98 39 39 39 45 45 46 44 44 44 102 102 103 10 10 11 8 8 12 47 47 47 49 49 106 48 48 48 108 108 109 1 2 3 4 5 6 7 8 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 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 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 42 42 42 42 42 42 43 43 43 43 43 43 44 44 44 44 44 44 45 45 45 45 45 45 46 46 46 47 47 47 48 48 48 48 48 48 49 49 49 49 49 49 15 17 23 27 37 94 101 47 105 16 18 29 18 29 29 15 20 30 20 30 30 14 19 50 19 50 50 13 21 51 21 51 51 4 22 25 22 25 25 19 52 53 52 53 53 18 54 55 54 55 55 22 56 57 56 57 57 24 33 58 33 58 58 20 59 60 59 60 60 24 26 61 26 61 61 23 62 63 62 63 63 31 64 65 64 65 65 23 32 66 32 66 66 28 34 67 34 67 67 31 38 68 38 68 68 69 70 71 70 71 71 72 73 74 73 74 74 25 28 75 28 75 75 35 40 76 40 76 76 77 78 79 78 79 79 39 41 80 41 80 80 36 81 82 81 82 82 37 42 83 42 83 83 7 36 43 36 43 43 84 85 86 85 86 86 34 44 87 44 87 87 88 89 90 89 90 90 91 92 93 92 93 93 95 96 97 96 97 97 37 98 99 98 99 99 45 46 100 46 100 100 102 103 104 103 104 104 11 44 44 12 48 48 49 106 107 106 107 107 108 109 110 109 110 110 112.0579 111.8523 108.7628 114.0522 116.4848 111.715 104.3141 118.1847 108.2093 106.6801 104.8133 109.2309 110.0084 114.5161 111.0445 108.5477 105.4431 109.3894 111.4217 109.9871 111.8917 109.8656 105.6517 108.1897 116.4565 106.5846 109.8781 108.9418 105.0499 108.7017 121.532 106.506 105.6076 110.7767 104.6929 110.2666 106.624 110.6828 113.606 103.7848 109.834 111.5796 110.5517 113.2243 107.8423 102.7865 109.6891 112.4647 110.6165 112.8048 108.4002 104.2966 109.782 112.1566 110.4849 112.785 107.3476 99.4264 117.61 108.6413 111.897 110.1374 108.7452 103.5941 108.9992 111.1937 111.1948 113.6332 108.133 106.2093 109.6932 106.5109 114.8655 111.3982 107.8474 104.5828 109.9266 112.3054 109.865 111.8974 108.2314 115.0951 106.7586 109.9661 108.1522 109.5256 106.9922 106.3898 110.2249 108.8124 115.0241 107.5094 108.7005 108.8711 107.1626 108.069 115.7914 108.3799 108.3311 107.7357 113.0246 109.3119 112.3363 106.349 107.8498 112.415 110.0544 109.2926 108.1774 108.1995 108.6124 110.6867 110.3486 109.9737 108.1908 109.158 108.4272 110.3452 112.8346 107.6212 110.5097 107.294 108.0113 108.345 113.1446 107.5955 110.709 108.0778 108.8058 112.0061 111.6336 109.5877 108.3696 107.4116 107.6484 112.8745 111.3076 107.3438 112.152 105.2838 107.4248 113.4265 109.6006 108.9802 109.078 108.9665 106.5583 109.6869 110.8788 107.8565 113.7906 105.5537 108.7761 111.041 109.9579 103.8311 109.0713 109.3533 113.5216 111.6225 110.6775 110.9763 108.0868 107.8129 107.5039 106.461 108.4103 106.1012 117.2768 110.0338 107.9978 111.0542 112.437 110.2811 107.8935 107.5339 107.4414 111.6953 109.9783 110.8338 107.7073 108.0439 108.466 112.4523 109.9912 110.7358 107.337 107.9822 108.1859 107.2123 110.4451 110.7228 109.6945 109.275 109.4547 112.3105 108.2566 109.8126 109.1662 109.0577 108.1456 110.223 111.9111 109.9109 108.8273 107.6744 108.1759 126.4923 116.4644 117.0131 124.4325 110.779 124.7884 113.3632 107.4824 107.5073 111.2654 111.2976 105.5172 110.2537 111.1383 111.1275 108.2231 108.2346 107.7496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 110 110 110 1.00e+00 60 T 0.0903823 0.0378505 0.0338158 2 -2349.63923207 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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 333 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 333 vectors produced by pass 0 Test12= 1.62D-13 1.00D-09 XBig12= 2.65D+02 2.39D+00. AX will form 96 AO Fock derivatives at one time. 333 vectors produced by pass 1 Test12= 1.62D-13 1.00D-09 XBig12= 3.19D+01 1.25D+00. 331 vectors produced by pass 2 Test12= 1.62D-13 1.00D-09 XBig12= 2.00D-01 3.63D-02. 330 vectors produced by pass 3 Test12= 1.62D-13 1.00D-09 XBig12= 6.83D-04 2.58D-03. 330 vectors produced by pass 4 Test12= 1.62D-13 1.00D-09 XBig12= 1.05D-06 8.80D-05. 159 vectors produced by pass 5 Test12= 1.62D-13 1.00D-09 XBig12= 8.77D-10 3.59D-06. 8 vectors produced by pass 6 Test12= 1.62D-13 1.00D-09 XBig12= 7.22D-13 5.71D-08. 3 vectors produced by pass 7 Test12= 1.62D-13 1.00D-09 XBig12= 7.60D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 1827 with 333 vectors. Isotropic polarizability for W= 0.000000 547.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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1.75999 1.77016 1.77375 1.77866 1.78454 1.78711 1.79208 1.79425 1.79800 1.80004 1.80133 1.80562 1.81116 1.81237 1.82139 1.82442 1.82825 1.82973 1.83591 1.84265 1.84912 1.85462 1.85867 1.85976 1.86183 1.86424 1.86529 1.86785 1.87134 1.87537 1.87717 1.87957 1.88231 1.88534 1.88812 1.89175 1.89339 1.89658 1.89740 1.90235 1.90445 1.90642 1.90943 1.91427 1.91719 1.92057 1.92123 1.92654 1.92853 1.93031 1.93108 1.93430 1.93950 1.94468 1.94692 1.94957 1.95641 1.95838 1.96555 1.96956 1.97343 1.97357 1.98490 1.98559 1.99467 2.00085 2.00131 2.00305 2.01018 2.01331 2.01677 2.02249 2.02455 2.02935 2.03237 2.03624 2.04314 2.04451 2.04606 2.05104 2.05164 2.05533 2.05733 2.05881 2.06027 2.06290 2.06589 2.06869 2.07039 2.07273 2.07596 2.07633 2.08147 2.08429 2.08777 2.09055 2.09290 2.09636 2.09986 2.10504 2.10689 2.11255 2.11523 2.11651 2.11792 2.11910 2.12074 2.12261 2.12632 2.12851 2.13391 2.13768 2.14082 2.14416 2.14630 2.14893 2.15176 2.15532 2.15759 2.16239 2.16479 2.17178 2.17577 2.17632 2.18106 2.18546 2.19039 2.19310 2.20055 2.20797 2.20961 2.21214 2.21529 2.21691 2.22161 2.22749 2.22904 2.23286 2.23783 2.23930 2.24308 2.24903 2.25330 2.25361 2.26025 2.26579 2.27664 2.27882 2.28416 2.28684 2.29023 2.29385 2.29864 2.30125 2.30720 2.30859 2.32081 2.32730 2.33372 2.33534 2.33716 2.34270 2.34815 2.34952 2.35225 2.35706 2.36227 2.36883 2.37162 2.37403 2.38025 2.38551 2.38856 2.39301 2.39553 2.40073 2.40265 2.41000 2.41776 2.41899 2.42887 2.43559 2.43830 2.44576 2.44698 2.45298 2.45800 2.45998 2.46318 2.46642 2.47010 2.47679 2.48683 2.49397 2.49983 2.50824 2.51418 2.51671 2.52010 2.53230 2.53412 2.54455 2.54807 2.55367 2.56229 2.56765 2.57751 2.58342 2.58476 2.59234 2.59600 2.60199 2.60513 2.61148 2.61951 2.62281 2.62540 2.63043 2.63915 2.64786 2.65055 2.65419 2.65489 2.65823 2.66082 2.66184 2.66878 2.67122 2.67724 2.68313 2.68793 2.69233 2.69306 2.69591 2.70003 2.70926 2.71190 2.71481 2.71967 2.72445 2.72452 2.73465 2.73682 2.73975 2.74388 2.74730 2.75034 2.75182 2.75393 2.75720 2.75975 2.76201 2.76416 2.76875 2.77485 2.77562 2.77806 2.78087 2.78984 2.79307 2.79396 2.80066 2.80213 2.80943 2.81241 2.81523 2.82281 2.82560 2.82947 2.83111 2.83536 2.83912 2.84223 2.84371 2.84910 2.85023 2.85350 2.86261 2.86299 2.87062 2.87166 2.88151 2.88903 2.89007 2.89180 2.89583 2.90103 2.90278 2.90767 2.91110 2.91565 2.92018 2.92356 2.92657 2.93230 2.93460 2.93615 2.93916 2.94206 2.94587 2.95113 2.95356 2.96226 2.96368 2.96558 2.97395 2.97753 2.98398 2.99062 2.99347 3.00336 3.00684 3.01288 3.02487 3.03209 3.04106 3.04442 3.05028 3.05835 3.06236 3.07307 3.08132 3.09383 3.11689 3.12781 3.13403 3.14293 3.14424 3.16237 3.17111 3.19903 3.21247 3.21374 3.21431 3.22019 3.22946 3.23426 3.23789 3.24530 3.24641 3.25442 3.25676 3.26776 3.28508 3.29787 3.31194 3.32640 3.33058 3.33371 3.33651 3.34105 3.35687 3.36732 3.36952 3.38780 3.39254 3.39618 3.40409 3.41259 3.41752 3.42724 3.43152 3.45625 3.46023 3.46229 3.46358 3.46478 3.46689 3.47115 3.47307 3.47874 3.48409 3.48540 3.49015 3.49597 3.49727 3.50217 3.50335 3.51001 3.51086 3.51616 3.51800 3.52199 3.52749 3.52949 3.53437 3.53712 3.54151 3.55075 3.55257 3.56950 3.57027 3.58057 3.59547 3.66156 4.00326 4.03445 4.08415 4.10461 4.11440 4.14738 4.18949 4.19432 4.22812 4.24733 4.29311 4.33486 4.34031 4.35818 4.39329 4.41911 4.43459 4.44154 4.45730 4.46219 4.48072 4.48362 4.49682 4.50264 4.53059 4.53774 4.55293 4.57812 4.59564 4.61142 4.63397 4.64644 4.65993 4.67497 4.68273 4.72371 4.74672 4.75306 4.77803 4.79215 4.81374 4.83675 4.84076 4.86398 4.87407 4.89087 4.90282 4.91458 5.06831 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 O O O O O O O O O O O O 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 -0.572368 -0.555927 -0.570356 -0.575177 -0.551220 -0.639259 -0.581333 -0.497878 -0.569422 -0.636201 -0.651389 -0.519768 0.283660 0.288383 0.214105 0.208467 0.537204 -0.224800 -0.234029 -0.235910 -0.085347 -0.217831 0.186713 -0.235476 -0.208049 0.189679 0.188726 -0.122574 -0.325842 -0.333058 0.188938 -0.077609 -0.327297 -0.094864 -0.184493 -0.071637 0.495595 -0.342038 0.160495 -0.330629 -0.326298 -0.324867 0.025621 -0.116454 -0.312517 0.551870 0.629753 -0.272347 -0.314780 0.078640 0.082072 0.099897 0.111026 0.125863 0.107487 0.111850 0.110082 0.100244 0.111958 0.111049 0.089734 0.117872 0.099287 0.097104 0.109952 0.080569 0.102761 0.105192 0.105822 0.111346 0.097836 0.115895 0.098836 0.113805 0.060371 0.093575 0.105753 0.112275 0.097861 0.094755 0.095811 0.098188 0.096745 0.107401 0.096744 0.113341 0.116768 0.107432 0.109573 0.105609 0.106156 0.114277 0.101731 0.339138 0.103668 0.103572 0.114749 0.110874 0.121711 0.077541 0.322063 0.102309 0.098826 0.093647 0.341003 0.143469 0.143489 0.109710 0.116583 0.116940 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 O O O O O O O O O O O O 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 -0.572368 -0.555927 -0.570356 -0.575177 -0.551220 -0.300121 -0.259270 -0.497878 -0.228419 -0.636201 -0.651389 -0.519768 0.283660 0.288383 0.292745 0.290539 0.537204 -0.013878 -0.000679 -0.013978 0.014897 0.005176 0.276447 -0.018317 -0.000994 0.270248 0.291487 -0.017382 -0.010838 -0.004521 0.249309 0.015966 -0.011408 -0.000109 0.009506 0.025108 0.495595 -0.024553 0.277264 -0.008014 -0.004134 -0.002877 0.258206 -0.038913 -0.017736 0.551870 0.629753 0.014611 0.028453 -1.00001 562.807 2.769 541.253 -5.991 -1.477 538.082 589.581 6.431 580.759 -5.885 -7.047 579.596 -6.1215 -0.0022 -0.0004 0.0007 3.7287 10.3028 19.4035 21.1958 23.7251 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9941 21.0705 23.3618 30.4530 35.8592 39.3536 43.8941 48.6989 52.2188 54.2814 55.7180 60.2325 72.5858 74.4970 90.1668 100.2304 102.9614 110.6631 119.4626 125.4931 134.4189 144.7181 147.6611 150.0015 153.6125 157.0474 168.8828 172.8838 177.0187 182.6574 196.7820 201.1187 205.1463 206.9125 212.8942 215.5361 220.4318 222.7546 225.6565 228.9807 231.4084 232.1628 236.7720 245.5489 250.2140 259.3701 265.9246 267.0290 272.5567 280.4927 288.6227 293.7343 299.6337 314.1679 316.4263 325.6724 326.2319 328.4116 334.4642 343.9662 350.5537 353.2096 354.4562 365.8453 385.4041 401.8726 403.0756 425.2494 433.8209 448.2869 457.4176 462.8359 467.7894 489.3398 491.4428 502.0017 509.6633 517.7569 523.6335 536.8123 544.6839 554.5957 566.9890 567.9638 569.3644 580.4706 598.4214 619.8704 634.3301 647.0307 648.3760 659.1104 661.9596 663.2488 681.8897 698.0017 704.4286 724.0144 773.1798 781.0545 782.9695 791.7006 792.7660 804.4095 811.3162 825.6399 835.8354 844.8826 850.6422 857.9167 868.0208 877.7070 884.1341 888.7438 891.2818 898.5472 904.7872 906.5724 910.8233 920.5281 926.5633 928.6158 934.2179 936.0212 953.7457 955.4547 956.4243 964.7767 980.3025 984.0510 988.5866 992.2612 993.6939 997.2939 1002.2889 1007.7962 1017.3124 1021.0145 1022.7762 1024.4257 1032.3507 1033.8315 1038.6235 1052.1770 1059.2653 1061.5562 1063.3603 1073.1009 1076.8200 1080.0816 1081.7744 1089.2321 1095.1891 1097.9725 1100.2507 1102.6713 1103.8385 1106.4758 1112.5079 1119.1984 1130.9750 1134.1087 1136.9213 1149.1844 1150.5061 1160.0945 1161.0340 1169.4756 1169.9651 1177.1314 1184.7323 1189.6440 1199.2390 1201.0583 1202.2653 1221.5698 1224.4420 1228.1179 1231.4394 1238.2343 1238.4766 1252.4318 1260.0138 1264.8650 1267.9898 1283.9879 1284.9293 1293.4257 1300.5871 1302.1543 1304.5925 1317.3928 1318.7875 1320.4039 1320.6196 1326.0469 1335.0297 1343.7028 1346.6107 1351.2346 1355.3722 1359.1298 1362.5860 1363.8123 1364.6111 1372.5974 1374.0364 1375.3932 1378.2198 1383.6665 1385.1799 1390.6451 1393.0267 1393.7670 1394.2527 1398.3648 1400.3899 1400.9152 1405.6074 1409.0667 1409.9355 1413.1480 1413.7935 1415.9399 1419.1324 1420.0492 1422.1981 1422.3914 1424.2447 1426.3569 1440.1459 1445.5664 1459.7689 1461.5625 1461.6503 1480.1754 1487.8565 1489.2893 1492.4854 1493.4799 1497.1713 1497.4021 1499.2565 1499.4264 1502.5452 1502.6525 1503.0734 1503.9008 1505.0040 1505.1190 1505.6329 1505.8093 1507.8539 1509.0023 1509.2694 1511.4624 1511.8964 1513.0843 1514.8397 1519.0415 1521.6321 1668.9225 1775.2061 2963.4484 2973.4569 3009.2846 3020.2984 3022.9724 3025.0692 3028.8295 3037.1506 3040.3737 3040.9867 3044.7806 3046.8908 3048.3333 3050.1611 3052.6172 3053.0058 3053.9889 3055.2315 3057.2440 3058.3854 3063.6086 3065.0151 3069.8482 3071.3661 3074.2266 3076.2055 3078.2980 3083.7302 3084.6981 3086.4919 3098.9733 3101.6992 3107.4069 3108.9524 3110.1973 3111.6746 3112.7338 3114.6913 3115.1072 3115.3682 3117.0118 3121.8167 3123.4472 3124.5246 3126.6609 3128.2028 3130.2572 3130.7142 3131.8285 3131.9730 3133.1210 3133.2406 3136.4422 3137.5243 3140.2128 3146.0829 3161.4306 3168.6384 3369.0851 3697.7725 3842.9654 4.3851 4.4869 4.5222 3.7129 3.6248 4.0166 4.1561 4.5808 5.4257 4.1815 4.4258 3.7353 4.7423 3.4079 3.7362 4.0431 8.6994 4.2843 3.6257 3.4157 3.5284 3.4586 3.7246 3.7987 2.2369 3.0403 4.2067 2.7986 3.9754 3.3291 2.1168 1.6623 1.8725 1.5881 1.5542 1.9679 1.4468 1.7342 1.4220 1.7362 1.4838 1.5443 1.4205 1.9581 2.4105 2.1986 2.6043 1.8680 2.8464 2.8540 2.5977 2.7112 4.3094 2.3275 2.4449 1.8018 2.3838 2.8060 2.8699 2.7535 3.8335 3.9875 3.8355 2.8608 2.6925 3.2887 3.3609 2.5931 3.6342 3.0674 3.2565 2.8150 3.6092 2.1174 2.8946 2.2802 2.8278 3.5237 4.1872 3.7161 2.3469 3.8386 3.9363 3.7342 2.4520 3.0031 2.3041 3.0525 1.4596 2.1634 3.1922 3.0438 3.8249 3.3704 3.4661 4.2468 3.7156 2.8757 3.0721 3.8583 4.9755 3.5088 4.8480 3.2992 1.4240 2.8274 3.1219 2.5963 2.6555 3.0538 2.4943 3.0795 1.6157 2.6305 2.2123 2.3043 2.1207 3.2483 2.3453 2.0653 2.1782 1.9627 2.0006 1.8156 4.8413 1.9439 2.2536 2.2125 1.8690 2.8002 2.4026 2.1108 1.7549 2.2578 1.9888 1.8548 2.3227 1.8836 1.8258 1.9312 1.8778 1.6429 2.1951 2.2705 1.9767 2.0812 2.3252 2.4616 2.3380 2.0879 2.5725 2.0664 1.8743 2.2743 2.3961 2.1886 2.6910 1.6919 2.0476 3.1221 2.7044 2.4347 2.8421 2.1708 2.1753 2.4733 2.3214 2.2004 2.1801 1.9748 2.0408 2.2540 2.2855 2.1523 2.4183 3.1808 1.4554 2.4938 1.4093 1.6241 1.7048 1.5966 1.5318 1.5348 1.5917 1.1755 2.2095 1.8913 1.4281 1.1874 1.2725 1.3244 1.3955 1.4097 1.2886 1.2849 1.2796 1.4325 1.3188 1.3624 1.4500 1.2174 1.3149 1.4222 1.3524 1.3041 1.9803 1.3030 1.4384 1.4186 1.4704 1.4203 1.4245 1.3844 1.5208 1.4919 1.3019 1.4747 1.3613 1.2725 1.3670 1.2971 1.3441 1.3179 1.3846 1.8513 1.2616 1.2557 1.3356 1.3453 1.4391 1.4060 1.5821 1.2779 1.1000 1.0970 1.0887 1.0573 1.0570 1.0886 1.0806 1.0526 1.0392 1.0757 1.0608 1.0512 1.0745 1.0487 1.0656 1.0516 1.0585 1.0615 1.0565 1.0837 1.0697 1.0705 1.0845 1.0614 1.0689 1.0546 1.0517 9.9329 11.5441 1.0843 1.0838 1.0811 1.0740 1.0830 1.0818 1.0690 1.0396 1.0370 1.0589 1.0606 1.0373 1.0371 1.0643 1.0842 1.0420 1.0617 1.0401 1.0580 1.0355 1.0465 1.0572 1.1020 1.0598 1.0822 1.0647 1.0630 1.0852 1.0618 1.1011 1.0981 1.1015 1.0855 1.0999 1.0983 1.1026 1.1044 1.0996 1.0924 1.0998 1.1011 1.1081 1.0892 1.0979 1.0984 1.1006 1.1026 1.0939 1.1030 1.1004 1.1033 1.1044 1.1011 1.1029 1.1034 1.1016 1.1034 1.0985 1.0737 1.0646 1.0673 0.0009 0.0012 0.0015 0.0020 0.0027 0.0037 0.0047 0.0064 0.0087 0.0073 0.0081 0.0080 0.0147 0.0111 0.0179 0.0239 0.0543 0.0309 0.0305 0.0317 0.0376 0.0427 0.0478 0.0504 0.0311 0.0442 0.0707 0.0493 0.0734 0.0654 0.0483 0.0396 0.0464 0.0401 0.0415 0.0539 0.0414 0.0507 0.0427 0.0536 0.0468 0.0490 0.0469 0.0696 0.0889 0.0871 0.1085 0.0785 0.1246 0.1323 0.1275 0.1378 0.2280 0.1354 0.1442 0.1126 0.1495 0.1783 0.1892 0.1919 0.2776 0.2931 0.2839 0.2256 0.2356 0.3129 0.3217 0.2763 0.4030 0.3632 0.4014 0.3553 0.4653 0.2987 0.4119 0.3386 0.4328 0.5565 0.6764 0.6309 0.4102 0.6956 0.7456 0.7097 0.4683 0.5962 0.4861 0.6911 0.3460 0.5336 0.7907 0.7791 0.9875 0.8735 0.9496 1.2191 1.0863 0.8881 1.0820 1.3868 1.7971 1.2958 1.7952 1.2578 0.5522 1.1356 1.2850 1.0920 1.1321 1.3243 1.1073 1.3977 0.7441 1.2242 1.0354 1.0962 1.0229 1.5729 1.1463 1.0311 1.1018 0.9972 1.0287 0.9372 2.5946 1.0456 1.2146 1.2134 1.0582 1.5976 1.3834 1.2245 1.0209 1.3231 1.1772 1.1099 1.4163 1.1569 1.1253 1.1941 1.1791 1.0346 1.3952 1.4810 1.3067 1.3818 1.5491 1.6701 1.5973 1.4351 1.7737 1.4445 1.3246 1.6154 1.7090 1.5679 1.9319 1.2204 1.4931 2.3042 2.0381 1.8450 2.1645 1.6890 1.6965 1.9612 1.8437 1.7731 1.7582 1.6122 1.6877 1.8795 1.9366 1.8293 2.0595 2.7965 1.2856 2.2162 1.2591 1.4671 1.5406 1.4756 1.4329 1.4467 1.5078 1.1418 2.1493 1.8642 1.4233 1.1862 1.2760 1.3542 1.4300 1.4481 1.3241 1.3311 1.3437 1.5239 1.4090 1.4656 1.5694 1.3250 1.4384 1.5586 1.4838 1.4476 2.2028 1.4523 1.6098 1.6002 1.6622 1.6183 1.6287 1.5845 1.7418 1.7188 1.5043 1.7052 1.5846 1.4886 1.6011 1.5261 1.5829 1.5567 1.6430 2.1995 1.5035 1.4969 1.5962 1.6126 1.7586 1.7310 1.9864 1.6083 1.3846 1.4161 1.4200 1.3817 1.3873 1.4307 1.4271 1.3906 1.3762 1.4249 1.4111 1.3985 1.4303 1.3975 1.4221 1.4036 1.4138 1.4181 1.4153 1.4540 1.4357 1.4409 1.4605 1.4317 1.4451 1.4337 1.4347 16.3005 21.4342 5.6102 5.6456 5.7681 5.7725 5.8313 5.8329 5.7779 5.6501 5.6479 5.7694 5.7929 5.6739 5.6778 5.8340 5.9526 5.7222 5.8344 5.7201 5.8265 5.7066 5.7868 5.8518 6.1187 5.8902 6.0259 5.9365 5.9346 6.0799 5.9527 6.1803 6.2134 6.2435 6.1755 6.2637 6.2594 6.2900 6.3045 6.2852 6.2455 6.2888 6.3029 6.3629 6.2606 6.3152 6.3266 6.3454 6.3652 6.3169 6.3744 6.3596 6.3812 6.3878 6.3821 6.3966 6.4105 6.4240 6.4977 6.4985 7.1806 8.5767 9.2865 0.6737 2.5330 1.1466 3.4143 2.3856 1.1714 1.4472 1.1975 0.8762 3.5270 0.9661 5.0620 1.5755 2.4352 1.6475 1.4791 5.4769 1.1173 0.9108 2.4834 5.2515 5.6470 4.3892 3.9100 4.3109 2.9094 10.9872 6.9214 7.3573 3.1258 1.7137 1.2271 10.4141 5.4142 8.2544 5.8530 4.5401 3.9995 27.7234 18.0272 3.7764 4.9038 112.1398 4.6272 15.9126 2.2136 7.4407 3.7941 3.6067 6.0421 0.2468 11.8819 20.4084 1.8446 2.8801 1.5943 6.2604 1.8992 3.9718 1.5328 12.8928 11.1645 0.3815 11.3638 4.1011 2.8299 6.4573 5.8956 10.8200 2.0456 5.2545 0.2255 4.1081 35.9800 26.8246 40.7690 13.1898 1.4451 19.6507 18.5530 99.1455 14.5991 0.3474 6.5578 7.8529 5.7196 5.7542 1.8222 31.1896 28.9644 36.5298 9.1592 4.5678 2.0156 3.4451 11.2135 32.8979 0.1180 10.6425 11.9996 9.5549 18.4085 5.2020 8.3659 19.8114 5.5178 4.1987 6.6508 25.0057 107.1652 23.4881 69.6026 12.7110 22.9817 10.5230 1.4779 37.3748 31.4469 55.5123 12.2344 40.8823 65.9390 2.5626 25.9111 124.7110 169.1421 173.2355 75.6854 1.8588 16.9742 109.2918 63.3559 57.9858 11.7524 122.2931 44.2050 10.5181 44.4325 39.8670 68.4722 48.4732 43.6186 185.3216 15.6088 54.3681 25.9640 78.6738 48.6523 23.0468 92.1071 26.3193 73.1331 55.2015 100.1622 2.4907 141.5152 49.9248 1.7138 97.9764 179.5450 45.7042 120.4847 39.6238 29.3766 5.0020 61.1393 44.6949 15.9501 7.1313 12.0084 24.2054 28.7916 55.3236 39.4413 47.6134 520.0534 21.2770 100.1280 41.8680 11.9635 1.6916 30.2173 21.6381 81.6183 17.4438 0.1612 12.3560 17.9926 17.8417 23.7429 23.9065 33.2552 1.9852 8.0580 12.0858 6.3549 0.8327 0.6979 15.0872 9.2733 7.8702 1.1077 27.1394 9.2021 2.7630 3.8745 177.7864 1.2530 19.9776 17.3227 32.7335 13.8732 1.2616 72.8036 0.3633 3.4043 2.4225 30.1046 6.3334 11.3660 24.7481 23.5465 20.8019 23.3833 0.8655 157.6437 3.7521 3.5931 6.9998 42.2985 7.3255 4.7692 19.7263 84.0867 25.5084 7.6027 8.5943 0.5653 3.7864 2.4707 1.8382 11.9752 7.4299 7.3257 2.4481 7.7945 1.9624 8.8205 9.1777 4.7731 5.3823 18.0953 16.8625 9.3017 6.1535 2.9173 4.5172 13.9917 6.1652 5.6382 8.3425 679.8822 370.8668 174.7098 116.8499 12.3629 30.6726 1.7993 64.4939 95.2161 49.5293 28.0431 6.1625 41.8556 57.3749 38.5058 64.7599 105.9030 23.4980 19.0845 35.2805 17.3799 31.4652 76.4884 34.1307 74.5600 53.7550 40.7627 23.4933 51.7059 0.9211 42.2029 6.5504 30.7448 63.2637 15.1023 27.7673 31.6981 44.0725 23.5510 53.7093 39.5503 23.3595 55.4801 49.6591 19.2240 55.1832 35.8586 45.0219 43.1580 29.6869 37.7862 38.3321 44.2119 45.7017 35.3759 47.0704 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