Gaussian 16 GINC-ART ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 12-Jun-2019 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 126 126 (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 676.4128000000003 2 1 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;13;14;1;2;3;4;5;6;7;8;9;10;11;12;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/rA:126nO0O0O0O0O0O0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2235,1.6185,-2.6559;-1.0139,3.0939,-1.9654;1.1588,-.675,-2.9842;3.6258,3.9691,-3.2409;-3.2457,2.621,-2.901;-1.9358,-1.1662,-.7664;-1.0045,4.6831,-4.6683;5.9615,1.2762,-2.2662;-3.1591,4.1267,-6.3071;-1.8244,-4.8555,-1.3118;-2.2575,-3.4421,-3.5512;-.1085,-.8432,.5855;.5535,-2.733,-4.8101;7.9089,3.2728,-3.1166;1.7842,1.6715,-2.9013;.9781,1.7551,-1.5257;1.4489,.4226,-3.8488;-.6187,1.7413,-1.5612;2.6672,-.0668,-4.7331;2.5263,-1.2728,-5.7423;-1.1797,1.1192,-.1989;4.0713,2.7915,-2.5205;1.4664,2.9608,-.6476;-2.3931,3.5142,-2.1479;.206,.7144,-4.7645;-2.3154,5.1152,-4.2085;5.5085,2.42,-2.9877;2.0257,-2.6332,-5.1339;6.484,3.6184,-2.7619;-2.4883,4.9779,-2.6609;-3.328,4.1311,-4.8859;.1873,-3.6758,-3.6742;-1.2243,-3.5565,-1.3281;5.9184,4.8925,-3.4596;-1.0471,-3.1418,-2.8495;-3.1601,2.6794,-4.3404;4.444,5.1502,-3.0276;-2.2416,-2.5743,-.6116;3.8965,-1.5018,-6.4535;-1.0122,-.3636,-.1394;-2.6419,1.4074,.2573;-2.6385,6.5827,-4.6438;.0683,-5.1669,-4.1094;.1177,-3.7044,-.5478;-2.6355,-2.8277,.8849;-.3224,-2.809,-6.0235;-4.2282,1.7159,-4.9109;3.8256,6.3305,-3.8102;8.9422,3.9808,-2.3024;8.2607,3.2151,-4.5666;-3.1719,-4.2323,1.25;.1682,5.436,-4.3139;1.2339,-.3909,-2.0702;5.8946,1.4452,-1.3236;-3.1216,3.2207,-6.6221;-1.9543,-5.1367,-.4032;-2.9589,-3.6162,-2.9192;.3277,-1.831,-4.4159;7.9476,2.3015,-2.8422;1.5562,2.6043,-3.417;1.2383,.8012,-1.0669;-1.1185,1.1605,-2.3365;2.8937,.7872,-5.3714;3.4017,-.4143,-4.0066;1.7453,-.9764,-6.4426;-.5441,1.6153,.5346;3.9576,3.0811,-1.4758;1.3636,2.707,.4075;2.5122,3.1723,-.8701;.8625,3.8405,-.8701;-2.7928,3.375,-1.1435;-.6645,.9187,-4.1411;.4135,1.5798,-5.3938;.0067,-.153,-5.3938;5.5149,2.1056,-4.0313;2.5223,-2.7315,-4.1687;2.1841,-3.3846,-5.9074;6.5805,3.8428,-1.6997;-3.5059,5.3021,-2.4429;-1.6423,5.5026,-2.2168;-4.3471,4.4876,-4.7363;1.0568,-3.6631,-3.0169;6.5017,5.7346,-3.0869;5.8947,4.6762,-4.5277;-.9145,-2.0599,-2.8454;-2.1505,2.3511,-4.5875;4.4155,5.3443,-1.9554;-3.1356,-2.7401,-1.2128;4.6774,-1.6324,-5.7044;3.8378,-2.3944,-7.0765;4.1313,-.6388,-7.0765;-2.6877,1.4164,1.3463;-2.9583,2.3768,-.1277;-3.3024,.6304,-.1277;-2.775,7.2028,-3.7578;-1.8136,6.9752,-5.2384;-3.5519,6.5925,-5.2384;.0176,-5.8008,-3.2242;-.8353,-5.3007,-4.7043;.9391,-5.4424,-4.7043;-.0808,-3.6825,.5238;.5885,-4.6516,-.8108;.7834,-2.8824,-.8108;-1.7075,-2.7291,1.4482;-3.4675,-2.1519,1.0827;-.5043,-3.8538,-6.2755;-1.2717,-2.3143,-5.818;.1716,-2.3143,-6.8598;-4.7603,1.2359,-4.0895;-4.9345,2.2774,-5.5224;-3.7422,.9557,-5.5224;3.4387,7.069,-3.1082;4.5893,6.7905,-4.4373;3.0127,5.9644,-4.4373;8.7315,3.8364,-1.2428;9.9275,3.577,-2.5353;8.9214,5.0454,-2.5353;8.337,2.1742,-4.8808;7.4861,3.7145,-5.1486;9.2159,3.7145,-4.7288;-3.2114,-4.3356,2.3344;-4.1726,-4.3579,.8364;-2.5098,-4.9929,.8364;.2514,5.4894,-3.2284;1.0519,4.9458,-4.7223;.0902,6.4436,-4.7223; g16 Output=mol.log NProcShared=16 Mem=8Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 13 14 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 23 24 24 25 25 25 26 26 26 27 27 28 28 29 29 30 30 31 31 32 32 32 33 33 33 34 34 34 35 36 36 37 37 38 38 39 39 39 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 15 22 18 24 17 53 22 37 24 36 38 40 26 52 27 54 31 55 33 56 35 57 40 28 32 46 58 29 49 50 59 16 17 60 18 23 61 19 25 21 62 20 63 64 28 39 65 40 41 66 27 67 68 69 70 30 71 72 73 74 30 31 42 29 75 76 77 34 78 79 80 36 81 35 43 82 35 38 44 37 83 84 85 47 86 48 87 45 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 51 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1.461 1.4535 1.466 1.4533 1.4271 0.96 1.4506 1.4526 1.4464 1.4431 1.4492 1.3749 1.4548 1.438 1.4262 0.96 1.4312 0.96 1.431 0.96 1.4309 0.96 1.2539 1.5107 1.5209 1.4985 1.01 1.5085 1.4939 1.4932 1.01 1.5966 1.6031 1.09 1.5972 1.5695 1.09 1.5829 1.5711 1.5993 1.09 1.5788 1.09 1.09 1.5721 1.5608 1.09 1.4935 1.5586 1.09 1.5562 1.09 1.09 1.09 1.09 1.5539 1.09 1.09 1.09 1.09 1.5633 1.5661 1.5644 1.5616 1.09 1.09 1.09 1.5588 1.09 1.09 1.09 1.5599 1.09 1.5777 1.5579 1.09 1.5869 1.5854 1.5593 1.5579 1.09 1.09 1.09 1.5475 1.09 1.5453 1.09 1.5681 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.5473 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 15 18 17 22 24 38 26 27 31 33 35 28 28 28 32 32 46 29 29 29 49 49 50 1 1 1 16 16 17 15 15 15 18 18 23 3 3 3 15 15 19 2 2 2 16 16 21 17 17 17 20 20 63 19 19 19 28 28 39 18 18 18 40 40 41 1 1 1 4 4 27 16 16 16 68 68 69 2 2 2 5 5 30 17 17 17 72 72 73 7 7 7 30 30 31 8 8 8 22 22 29 13 13 13 20 20 76 14 14 14 27 27 34 24 24 24 26 26 79 9 9 9 26 26 36 13 13 13 35 35 43 10 10 10 35 35 38 29 29 29 37 37 83 11 11 11 32 32 33 5 5 5 31 31 47 4 4 4 34 34 48 6 6 6 33 33 45 20 20 20 89 89 90 6 6 12 21 21 21 92 92 93 26 26 26 95 95 96 32 32 32 98 98 99 33 33 33 101 101 102 38 38 38 51 51 104 13 13 13 106 106 107 36 36 36 109 109 110 37 37 37 112 112 113 14 14 14 115 115 116 14 14 14 118 118 119 45 45 45 121 121 122 7 7 7 124 124 125 1 2 3 4 5 6 7 8 9 10 11 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 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 46 46 46 47 47 47 47 47 47 48 48 48 48 48 48 49 49 49 49 49 49 50 50 50 50 50 50 51 51 51 51 51 51 52 52 52 52 52 52 22 24 53 37 36 40 52 54 55 56 57 32 46 58 46 58 58 49 50 59 50 59 59 16 17 60 17 60 60 18 23 61 23 61 61 15 19 25 19 25 25 16 21 62 21 62 62 20 63 64 63 64 64 28 39 65 39 65 65 40 41 66 41 66 66 4 27 67 27 67 67 68 69 70 69 70 70 5 30 71 30 71 71 72 73 74 73 74 74 30 31 42 31 42 42 22 29 75 29 75 75 20 76 77 76 77 77 27 34 78 34 78 78 26 79 80 79 80 80 26 36 81 36 81 81 35 43 82 43 82 82 35 38 44 38 44 44 37 83 84 83 84 84 32 33 85 33 85 85 31 47 86 47 86 86 34 48 87 48 87 87 33 45 88 45 88 88 89 90 91 90 91 91 12 21 21 92 93 94 93 94 94 95 96 97 96 97 97 98 99 100 99 100 100 101 102 103 102 103 103 51 104 105 104 105 105 106 107 108 107 108 108 109 110 111 110 111 111 112 113 114 113 114 114 115 116 117 116 117 117 118 119 120 119 120 120 121 122 123 122 123 123 124 125 126 125 126 126 124.1239 123.8734 109.4714 114.4703 117.3463 131.3201 120.0917 109.4714 109.4714 109.4713 109.4716 115.8328 113.5396 104.0334 115.632 102.0256 103.3347 114.6234 117.3674 101.1138 112.6141 106.3304 102.5657 110.7688 106.0888 108.4554 116.3888 104.9007 110.0764 119.0236 111.4216 101.3152 109.2771 103.914 111.2538 106.4728 104.8999 109.5827 114.2086 111.4238 109.9201 105.5254 119.9458 99.8978 109.581 118.6063 103.7556 121.6378 104.1704 104.171 104.0497 104.0493 120.0 116.2355 108.9676 105.4822 109.2026 104.819 112.0941 112.3823 120.4323 101.0475 106.0903 111.0803 105.4246 115.4507 108.5448 104.0543 109.1664 103.1913 116.5823 109.4714 109.4717 109.4714 109.471 109.4708 109.4711 116.4988 111.8453 101.2661 111.9449 100.6459 113.7025 109.4713 109.4715 109.4711 109.4712 109.4712 109.4711 112.7386 105.0241 112.1331 107.5495 109.5715 109.6031 109.4471 110.1154 104.5462 110.5052 111.2062 110.8605 116.7744 104.3707 104.3701 106.0045 106.0044 120.0 112.3463 115.1353 101.1059 109.6301 110.7426 107.46 113.7479 105.7426 105.7424 105.9723 105.9718 119.9993 110.8035 109.3726 104.3413 111.3387 109.856 110.9157 111.6523 113.7701 104.543 114.2168 107.7563 103.9182 107.1546 106.7475 105.6124 110.0633 114.1108 112.6339 110.7583 106.5142 106.5141 106.492 106.4928 120.0004 109.5427 108.7129 108.2479 120.0027 104.0508 105.6225 112.3404 107.5497 105.5939 112.1004 107.5016 111.608 110.9699 108.7393 105.9342 111.3827 109.0852 110.5944 114.7235 108.1801 105.1869 119.4985 100.5304 107.2089 109.4713 109.4711 109.4711 109.4711 109.4716 109.4712 121.6355 119.0832 118.9255 109.471 109.4712 109.4711 109.4719 109.471 109.4713 109.4714 109.4713 109.4714 109.471 109.471 109.4711 109.4716 109.4714 109.4713 109.4707 109.4716 109.4707 109.4709 109.4712 109.4714 109.471 109.4712 109.4717 117.3223 105.3499 105.3503 104.7937 104.7947 120.0004 109.4713 109.4713 109.4714 109.4708 109.4712 109.4714 109.471 109.4715 109.4714 109.471 109.4714 109.471 109.4706 109.4712 109.4718 109.4713 109.471 109.4714 109.4708 109.4713 109.4716 109.4713 109.4707 109.4716 109.4715 109.4712 109.4709 109.4719 109.471 109.4708 109.4712 109.4709 109.4715 109.4706 109.4713 109.4718 109.471 109.4719 109.4712 109.4712 109.4707 109.4713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 22 22 22 15 15 15 24 24 24 18 18 18 53 53 53 37 37 37 22 22 22 36 36 36 24 24 24 40 40 40 38 38 52 52 52 26 26 26 54 54 54 55 55 55 56 56 56 57 57 57 32 32 32 46 46 46 58 58 58 28 28 28 46 46 46 58 58 58 28 28 28 32 32 32 58 58 58 49 49 49 50 50 50 59 59 59 29 29 29 50 50 50 59 59 59 29 29 29 49 49 49 59 59 59 1 1 1 17 17 17 60 60 60 1 1 1 16 16 16 60 60 60 15 15 15 23 23 23 61 61 61 15 15 15 18 18 18 61 61 61 3 3 3 15 15 15 25 25 25 3 3 3 15 15 15 19 19 19 2 2 2 16 16 16 62 62 62 17 17 17 63 63 63 64 64 64 19 19 19 39 39 39 65 65 65 19 19 19 28 28 28 65 65 65 18 18 41 41 66 66 18 18 18 40 40 40 66 66 66 1 1 1 4 4 4 67 67 67 2 2 2 5 5 5 71 71 71 7 7 7 31 31 31 42 42 42 7 7 7 30 30 30 42 42 42 7 7 7 30 30 30 31 31 31 8 8 8 22 22 22 75 75 75 14 14 14 27 27 27 78 78 78 9 9 9 26 26 26 81 81 81 13 13 13 43 43 43 82 82 82 13 13 13 35 35 35 82 82 82 10 10 10 38 38 38 44 44 44 10 10 10 35 35 35 44 44 44 10 10 10 35 35 35 38 38 38 29 29 29 83 83 83 84 84 84 5 5 5 31 31 31 86 86 86 4 4 4 34 34 34 87 87 87 6 6 6 33 33 33 88 88 88 38 38 38 104 104 104 105 105 105 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 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 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 45 45 45 45 45 45 45 45 45 15 15 15 22 22 22 18 18 18 24 24 24 17 17 17 22 22 22 37 37 37 24 24 24 36 36 36 38 38 38 40 40 26 26 26 52 52 52 27 27 27 31 31 31 33 33 33 35 35 35 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 46 46 46 46 46 46 46 46 46 29 29 29 29 29 29 29 29 29 49 49 49 49 49 49 49 49 49 50 50 50 50 50 50 50 50 50 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 28 28 28 28 28 28 28 28 28 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 42 42 42 42 42 42 42 42 42 29 29 29 29 29 29 29 29 29 34 34 34 34 34 34 34 34 34 36 36 36 36 36 36 36 36 36 35 35 35 35 35 35 35 35 35 43 43 43 43 43 43 43 43 43 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 44 44 44 44 44 44 44 44 44 37 37 37 37 37 37 37 37 37 47 47 47 47 47 47 47 47 47 48 48 48 48 48 48 48 48 48 45 45 45 45 45 45 45 45 45 51 51 51 51 51 51 51 51 51 16 17 60 4 27 67 16 21 62 5 30 71 15 19 25 1 27 67 34 48 87 2 30 71 31 47 86 33 45 88 12 21 30 31 42 124 125 126 22 29 75 26 36 81 35 38 44 32 33 85 20 76 77 20 76 77 20 76 77 35 43 82 35 43 82 35 43 82 106 107 108 106 107 108 106 107 108 27 34 78 27 34 78 27 34 78 115 116 117 115 116 117 115 116 117 118 119 120 118 119 120 118 119 120 18 23 61 18 23 61 18 23 61 3 19 25 3 19 25 3 19 25 2 21 62 2 21 62 2 21 62 68 69 70 68 69 70 68 69 70 20 63 64 20 63 64 20 63 64 72 73 74 72 73 74 72 73 74 40 41 66 40 41 66 40 41 66 28 39 65 28 39 65 28 39 65 13 76 77 13 76 77 13 76 77 89 90 91 89 90 91 89 90 91 6 12 6 12 6 12 92 93 94 92 93 94 92 93 94 8 29 75 8 29 75 8 29 75 26 79 80 26 79 80 26 79 80 24 79 80 24 79 80 24 79 80 9 36 81 9 36 81 9 36 81 95 96 97 95 96 97 95 96 97 14 34 78 14 34 78 14 34 78 37 83 84 37 83 84 37 83 84 5 47 86 5 47 86 5 47 86 11 33 85 11 33 85 11 33 85 98 99 100 98 99 100 98 99 100 11 32 85 11 32 85 11 32 85 6 45 88 6 45 88 6 45 88 101 102 103 101 102 103 101 102 103 4 48 87 4 48 87 4 48 87 109 110 111 109 110 111 109 110 111 112 113 114 112 113 114 112 113 114 51 104 105 51 104 105 51 104 105 121 122 123 121 122 123 121 122 123 -88.0019 144.8335 26.6113 -28.5794 -151.4788 83.7337 178.8232 -57.0199 55.2569 -46.0173 -176.5405 62.0296 0.1898 121.6003 -120.4391 176.5221 -60.9087 63.7057 59.1795 -177.978 -59.0874 -81.0076 49.4687 170.5809 -52.1775 -175.9973 64.7111 -78.2056 57.9963 172.3151 11.0413 -162.034 -67.7926 175.3997 56.441 58.3763 178.3766 -61.6229 -54.8205 66.8433 -174.0251 132.1444 9.0368 -109.6804 -179.5043 -61.6113 58.4795 146.7323 13.8529 -100.419 -151.4428 -34.8225 91.9374 71.2378 -172.1419 -45.382 -40.3667 76.2536 -156.9866 145.7389 -83.1833 29.5094 -77.8385 53.2392 165.9319 33.493 164.5707 -82.7366 92.8708 -147.1297 -27.1293 -44.5377 75.4618 -164.5378 -155.0997 -35.1002 84.9002 -148.3973 85.1553 -30.3027 76.079 -50.3684 -165.8264 -34.4905 -160.9379 83.6041 52.6773 172.6772 -67.3221 -169.7009 -49.701 70.2997 -58.1311 61.8688 -178.1304 -103.7806 16.2204 136.2197 119.8456 -120.1534 -0.1541 5.9596 125.9606 -114.0401 -176.6806 54.7656 -63.6344 -55.4136 176.0326 57.6326 66.4948 -62.0591 179.541 89.5053 -25.7679 -151.0568 -34.2113 -149.4845 85.2266 -153.3525 91.3742 -33.9146 -77.4599 152.0963 33.3156 52.0748 -78.3691 162.8503 170.9095 40.4656 -78.315 -148.4089 -28.4088 91.5914 78.0128 -161.9871 -41.9869 -36.1527 83.8473 -156.1524 64.5769 -178.7019 -52.1444 -179.2333 -62.5121 64.0454 -53.1544 63.5669 -169.8756 57.5699 177.57 -62.4301 -60.0041 59.9961 179.996 172.3542 -67.6456 52.3543 163.2542 37.1295 -78.2739 -74.5518 159.3234 43.9201 53.0566 -73.0682 171.5285 -56.1321 -179.9889 59.487 -172.9135 63.2296 -57.2945 60.6499 -63.207 176.2689 75.6337 -40.084 -168.6493 -160.6308 83.6515 -44.9139 -40.3567 -156.0744 75.3602 54.3117 174.3116 -65.6886 -73.6175 46.3823 166.3821 170.681 -69.3192 50.6806 -82.1158 104.6193 51.428 -121.8369 165.4984 -7.7665 -148.5824 -28.5818 91.4182 82.4348 -157.5646 -37.5647 -35.4642 84.5364 -155.4637 -54.3804 -175.8092 60.6245 179.002 57.5732 -65.9931 62.6381 -58.7907 177.643 82.8945 -161.2333 -32.9771 -49.9311 65.9411 -165.8026 -163.1599 -47.2877 80.9685 -62.7642 -178.5015 52.9725 52.5341 -63.2032 168.2709 171.605 55.8677 -72.6582 -55.3593 66.6047 -170.1261 -175.6658 -53.7018 69.5674 65.2835 -172.7524 -49.4833 -118.2357 1.7642 121.7643 7.7417 127.7416 -112.2583 125.5378 -114.4622 5.5378 55.2001 -175.4391 -57.0333 176.2324 -54.4067 63.9991 -60.0017 69.3592 -172.2351 179.7412 -64.8529 64.3344 51.9176 167.3234 -63.4892 -68.5048 46.901 176.0884 176.8234 -61.9295 61.0811 54.034 175.281 -61.7084 -68.6279 52.6191 175.6297 79.7522 -153.5159 -35.8013 -51.0966 75.6354 -166.6501 -165.9922 -39.2603 78.4543 167.9742 -72.026 47.9735 -62.2214 57.7784 177.7779 54.906 174.9058 -65.0947 45.5 -81.6149 161.4768 -70.2084 162.6767 45.7684 162.0341 34.9192 -81.9891 -168.1258 60.9439 -55.858 -52.1611 176.9085 60.1066 76.4085 -54.5218 -171.3237 -79.9125 40.087 160.0876 162.6627 -77.3379 42.6628 36.2343 156.2337 -83.7656 -53.3349 -174.6368 63.006 -168.7546 69.9435 -52.4137 62.0851 -59.2167 178.4261 -0.5807 119.4191 -120.5808 -124.5465 -4.5467 115.4533 114.7927 -125.2075 -5.2074 112.279 -127.7212 -7.7206 -125.1274 -5.1276 114.873 -3.6444 116.3554 -123.644 172.6869 -71.2187 56.5909 -53.5588 62.5356 -169.6548 59.7095 175.804 -56.3864 168.5102 -71.4908 48.51 52.112 172.111 -67.8882 -75.0903 44.9086 164.9094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 126 1.00e+00 60 T Berny optimization. local minimum Step number 140 out of a maximum of 756 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00173 0.00181 0.00208 0.00213 0.00226 0.00232 0.00241 0.00247 0.00255 0.00278 0.00295 0.00311 0.00329 0.00338 0.00365 0.00379 0.00386 0.00434 0.00460 0.00505 0.00530 0.00541 0.00582 0.00601 0.00637 0.00658 0.00771 0.00801 0.00895 0.00937 0.01009 0.01086 0.01173 0.01253 0.01353 0.01452 0.01500 0.01639 0.01688 0.01971 0.02271 0.02401 0.02542 0.02614 0.02810 0.02874 0.03095 0.03140 0.03217 0.03287 0.03386 0.03528 0.03593 0.03619 0.03806 0.03827 0.03920 0.03955 0.04041 0.04115 0.04215 0.04281 0.04365 0.04428 0.04448 0.04469 0.04548 0.04584 0.04634 0.04663 0.04678 0.04756 0.04805 0.04828 0.04885 0.04935 0.04995 0.05012 0.05055 0.05108 0.05145 0.05171 0.05212 0.05220 0.05272 0.05285 0.05297 0.05332 0.05362 0.05384 0.05385 0.05389 0.05401 0.05434 0.05458 0.05498 0.05508 0.05525 0.05527 0.05534 0.05557 0.05567 0.05575 0.05583 0.05605 0.05636 0.05645 0.05673 0.05747 0.05876 0.05902 0.05940 0.05963 0.05992 0.06025 0.06059 0.06066 0.06192 0.06365 0.06489 0.06604 0.06739 0.06860 0.07058 0.07167 0.07195 0.07299 0.07437 0.07567 0.07628 0.07755 0.07890 0.08008 0.08150 0.08632 0.08659 0.08718 0.08781 0.08802 0.08831 0.09016 0.09040 0.09313 0.09380 0.09415 0.09996 0.10074 0.10366 0.10549 0.10745 0.11134 0.11346 0.12194 0.12600 0.13268 0.13553 0.14101 0.14236 0.14625 0.14884 0.15189 0.15268 0.15345 0.15524 0.15594 0.15628 0.15686 0.15758 0.15767 0.15839 0.15902 0.15909 0.15914 0.15932 0.15938 0.15967 0.15982 0.15984 0.15986 0.15991 0.15998 0.16003 0.16007 0.16010 0.16013 0.16016 0.16023 0.16031 0.16046 0.16053 0.16063 0.16068 0.16094 0.16104 0.16111 0.16152 0.16162 0.16181 0.16201 0.16217 0.16250 0.16315 0.16361 0.16466 0.16516 0.16637 0.16956 0.17024 0.17206 0.17401 0.17483 0.17667 0.17829 0.17905 0.18063 0.18505 0.18664 0.18762 0.18999 0.19201 0.19379 0.19502 0.19850 0.19897 0.20057 0.20387 0.20782 0.21070 0.21362 0.21665 0.22317 0.22941 0.23487 0.23767 0.23983 0.24295 0.24905 0.25112 0.25250 0.25553 0.25807 0.25832 0.26015 0.26178 0.26242 0.26321 0.26432 0.26592 0.26675 0.26766 0.26957 0.27078 0.27100 0.27208 0.27563 0.27785 0.27822 0.27854 0.28209 0.28382 0.28544 0.29127 0.29298 0.29841 0.30589 0.30912 0.31467 0.31583 0.32197 0.32348 0.32909 0.33028 0.33506 0.33744 0.33923 0.33982 0.34316 0.34508 0.34582 0.34652 0.34688 0.34700 0.34712 0.34729 0.34747 0.34758 0.34768 0.34777 0.34782 0.34789 0.34795 0.34798 0.34802 0.34805 0.34806 0.34808 0.34808 0.34809 0.34811 0.34812 0.34813 0.34813 0.34814 0.34815 0.34816 0.34818 0.34818 0.34819 0.34821 0.34823 0.34825 0.34826 0.34829 0.34836 0.34842 0.34843 0.34851 0.34856 0.34863 0.34866 0.34871 0.34882 0.34894 0.34910 0.34918 0.34925 0.34964 0.34978 0.35003 0.35020 0.35031 0.35052 0.35109 0.35133 0.35172 0.35230 0.35355 0.35371 0.35510 0.35645 0.36173 0.36464 0.36610 0.36723 0.37482 0.37762 0.37989 0.38460 0.38943 0.39327 0.40254 0.41138 0.41255 0.41588 0.42391 0.42470 0.42924 0.44398 0.45774 0.46081 0.46507 0.49479 0.53661 0.55100 0.55213 0.55610 0.55653 0.55970 0.64483 0.72289 0.81009 -1.09305557e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 2.72503 2.62218 2.71234 2.68063 2.75457 1.83589 2.68850 2.72211 2.67896 2.72881 2.78827 2.53704 2.72733 2.68525 2.68473 1.83283 2.68948 1.83681 2.73529 1.82685 2.67908 1.84213 2.31112 2.86877 2.91181 2.83106 1.97316 2.88778 2.83824 2.83875 1.94757 2.93868 3.01361 2.06667 2.94856 2.90781 2.06737 2.92294 2.89335 2.97346 2.06263 2.94349 2.06196 2.07401 2.92090 2.91598 2.07022 2.89849 2.89702 2.07289 2.90788 2.08786 2.06741 2.06080 2.06417 2.89066 2.07059 2.06342 2.06615 2.06389 2.90789 2.92189 2.89956 2.90570 2.06715 2.06421 2.06264 2.88343 2.06980 2.06970 2.06585 2.91068 2.07208 2.93819 2.87858 2.05965 2.97162 2.97501 2.88972 2.90920 2.06697 2.06779 2.05973 2.87337 2.07347 2.87176 2.08037 2.90092 2.06307 2.07071 2.06740 2.06546 2.06456 2.05981 2.06620 2.06623 2.06450 2.06704 2.06406 2.06211 2.06523 2.06255 2.06805 2.05650 2.89797 2.06824 2.06988 2.05781 2.05627 2.05747 2.06611 2.06964 2.06381 2.06510 2.06606 2.06749 2.05780 2.05784 2.05743 2.05645 2.05655 2.05768 2.06763 2.06829 2.06317 2.07052 2.06404 2.07146 2.03546 2.03733 1.90392 1.99758 2.02479 2.16963 2.06637 1.91001 1.82420 1.90638 1.83439 1.98060 1.96349 1.80739 1.98993 1.81277 1.89086 1.96423 2.00632 1.79274 1.93900 1.87995 1.86877 1.88360 1.91898 1.88968 2.01111 1.88543 1.87169 1.96848 1.94272 1.88670 1.93827 1.87413 1.84729 1.90639 1.88790 1.84318 1.97127 1.89348 1.95681 1.90909 1.89178 1.89773 1.96215 1.92488 1.87679 2.07349 1.86525 1.89884 1.86562 1.90185 1.84549 2.03372 1.88971 1.91076 1.85831 1.90174 1.86164 1.95716 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1.12285 3.01124 0.77192 -1.30574 -1.15950 2.88436 0.80670 0.96251 -1.27682 2.92871 -1.35111 2.83936 0.81617 2.82250 0.72978 -1.29340 0.83567 -1.25704 3.00296 1.29078 -0.81235 -2.88492 -2.88293 1.29712 -0.77545 -0.88112 -2.98425 1.22637 1.08680 -3.09337 -0.99990 -1.11264 0.99037 3.08384 -3.14150 -1.03850 1.05497 -1.90195 1.23936 0.33675 -2.80512 2.37836 -0.76350 3.13915 -1.06375 1.04483 0.90463 2.98491 -1.18969 -1.08354 0.99674 3.10533 -1.09762 3.02255 0.93648 3.11924 0.95623 -1.12985 1.02178 -1.14123 3.05588 1.36297 -2.84321 -0.83751 -0.82931 1.24770 -3.02979 -2.82596 -0.74895 1.25675 -1.14709 3.06423 1.04298 0.82189 -1.24998 3.01197 2.95150 0.87963 -1.14161 -0.93737 1.20758 -2.98507 -3.02752 -0.88258 1.20796 1.12729 -3.01096 -0.92042 -1.20164 0.91177 2.99651 1.00224 3.11564 -1.08280 3.11326 -1.05652 1.02822 0.89330 3.13132 -1.05373 3.09989 -0.94527 1.15287 -1.14528 1.09274 -3.09230 3.12592 -1.05975 1.05124 0.95917 3.05669 -1.11551 -1.12735 0.97017 3.08116 3.12310 -1.08064 1.04065 0.97662 3.05606 -1.10583 -1.11555 0.96389 3.08518 1.37301 -2.71574 -0.64578 -0.83311 1.36133 -2.85189 -2.97838 -0.78395 1.28602 2.95745 -1.24831 0.89241 -1.15773 0.91970 3.06041 0.97040 3.04783 -1.09464 0.61098 -1.61250 2.60102 -1.28914 2.77057 0.70090 2.72109 0.49761 -1.57206 -2.60378 1.41204 -0.69124 -0.65071 -2.91808 1.26182 1.62265 -0.64472 -2.74801 -1.08927 0.97769 3.10163 3.11237 -1.10386 1.02009 0.89221 2.95918 -1.20007 -0.99016 -3.06968 1.08380 -3.10834 1.09533 -1.03438 1.11667 -0.96285 -3.09256 -1.09234 1.00473 3.09301 3.07117 -1.11495 0.97333 0.97483 3.07190 -1.12301 1.03635 3.12582 -1.06111 3.13835 -1.05537 1.04088 -1.01953 1.06993 -3.11700 2.81278 -1.27614 0.72388 -1.13244 1.06183 3.06185 0.92737 3.12164 -1.16152 -3.03136 -0.95312 1.15490 1.06265 3.14089 -1.03428 -0.96685 1.11139 -3.06378 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000032 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.260545e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 13 14 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 23 24 24 25 25 25 26 26 26 27 27 28 28 29 29 30 30 31 31 32 32 32 33 33 33 34 34 34 35 36 36 37 37 38 38 39 39 39 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 15 22 18 24 17 53 22 37 24 36 38 40 26 52 27 54 31 55 33 56 35 57 40 28 32 46 58 29 49 50 59 16 17 60 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1.0929 1.0915 1.0944 1.0883 1.5335 1.0945 1.0953 1.0889 1.0881 1.0888 1.0933 1.0952 1.0921 1.0928 1.0933 1.0941 1.0889 1.089 1.0887 1.0882 1.0883 1.0889 1.0941 1.0945 1.0918 1.0957 1.0922 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 15 18 17 22 24 38 26 27 31 33 35 28 28 28 32 32 46 29 29 29 49 49 50 1 1 1 16 16 17 15 15 15 18 18 23 3 3 3 15 15 19 2 2 2 16 16 21 17 17 17 20 20 63 19 19 19 28 28 39 18 18 18 40 40 41 1 1 1 4 4 27 16 16 16 68 68 69 2 2 2 5 5 30 17 17 17 72 72 73 7 7 7 30 30 31 8 8 8 22 22 29 13 13 13 20 20 76 14 14 14 27 27 34 24 24 24 26 26 79 9 9 9 26 26 36 13 13 13 35 35 43 10 10 10 35 35 38 29 29 29 37 37 83 11 11 11 32 32 33 5 5 5 31 31 47 4 4 4 34 34 48 6 6 6 33 33 45 20 20 20 89 89 90 6 6 12 21 21 21 92 92 93 26 26 26 95 95 96 32 32 32 98 98 99 33 33 33 101 101 102 38 38 38 51 51 104 13 13 13 106 106 107 36 36 36 109 109 110 37 37 37 112 112 113 14 14 14 115 115 116 14 14 14 118 118 119 45 45 45 121 121 122 7 7 7 124 124 125 1 2 3 4 5 6 7 8 9 10 11 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 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 46 46 46 47 47 47 47 47 47 48 48 48 48 48 48 49 49 49 49 49 49 50 50 50 50 50 50 51 51 51 51 51 51 52 52 52 52 52 52 22 24 53 37 36 40 52 54 55 56 57 32 46 58 46 58 58 49 50 59 50 59 59 16 17 60 17 60 60 18 23 61 23 61 61 15 19 25 19 25 25 16 21 62 21 62 62 20 63 64 63 64 64 28 39 65 39 65 65 40 41 66 41 66 66 4 27 67 27 67 67 68 69 70 69 70 70 5 30 71 30 71 71 72 73 74 73 74 74 30 31 42 31 42 42 22 29 75 29 75 75 20 76 77 76 77 77 27 34 78 34 78 78 26 79 80 79 80 80 26 36 81 36 81 81 35 43 82 43 82 82 35 38 44 38 44 44 37 83 84 83 84 84 32 33 85 33 85 85 31 47 86 47 86 86 34 48 87 48 87 87 33 45 88 45 88 88 89 90 91 90 91 91 12 21 21 92 93 94 93 94 94 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109.0658 112.1755 107.8769 108.3172 108.1692 112.9766 102.167 111.0104 108.9628 110.6514 110.7678 114.4751 110.1913 105.8551 109.0334 106.4021 110.7806 114.9255 107.0001 106.8523 109.5852 110.1716 108.0451 107.9694 115.4626 103.7146 112.0308 107.9955 109.1345 115.3391 106.7202 109.7268 107.2513 110.8878 106.4226 110.4458 110.2921 107.1151 111.3497 108.8367 108.6784 107.975 112.2026 103.0276 115.3617 107.8185 109.6577 106.2761 101.762 109.2362 108.7545 114.8599 114.8183 108.1018 111.3061 111.2799 109.4066 108.3534 108.3374 112.3269 109.0605 105.8575 115.2481 106.8637 106.8945 110.7311 106.7636 109.1434 112.1457 107.7828 110.2575 109.4271 107.1987 108.6835 112.6651 109.1668 109.6135 116.6828 107.8153 100.3141 117.0841 104.3221 108.9856 111.1134 111.3483 110.3542 108.045 107.8294 108.0167 123.6674 113.2519 123.0808 110.5656 109.7459 111.8211 108.1263 107.6957 108.7835 111.6689 110.0997 110.1695 108.8906 107.5637 108.3532 109.2375 111.74 111.7137 107.6689 107.1097 109.1832 110.2611 110.7341 111.5324 107.1621 107.9163 109.0935 115.2746 109.9554 105.8125 110.521 108.3327 106.462 109.3602 108.4654 108.852 110.3779 109.342 110.4132 111.0218 110.3712 109.6553 108.3419 108.7527 108.6413 110.2836 110.2353 110.5496 108.4442 108.6509 108.62 108.8168 108.3932 108.9788 110.1086 110.4714 110.0253 109.5809 109.1007 107.8786 110.5796 109.6326 110.0198 109.4775 111.0629 112.7508 107.9202 107.9188 107.5426 111.8941 106.1219 112.45 108.4543 109.1998 108.5572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 22 22 22 15 15 15 24 24 24 18 18 18 53 53 53 37 37 37 22 22 22 36 36 36 24 24 24 40 40 40 38 38 52 52 52 26 26 26 54 54 54 55 55 55 56 56 56 57 57 57 32 32 32 46 46 46 58 58 58 28 28 28 46 46 46 58 58 58 28 28 28 32 32 32 58 58 58 49 49 49 50 50 50 59 59 59 29 29 29 50 50 50 59 59 59 29 29 29 49 49 49 59 59 59 1 1 1 17 17 17 60 60 60 1 1 1 16 16 16 60 60 60 15 15 15 23 23 23 61 61 61 15 15 15 18 18 18 61 61 61 3 3 3 15 15 15 25 25 25 3 3 3 15 15 15 19 19 19 2 2 2 16 16 16 62 62 62 17 17 17 63 63 63 64 64 64 19 19 19 39 39 39 65 65 65 19 19 19 28 28 28 65 65 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-174.6641 -56.2655 -71.3583 52.7415 170.5982 -57.8948 179.764 60.5982 -68.3906 65.775 179.717 22.2972 -157.7188 -65.1298 177.9671 59.8438 62.4165 -179.466 -60.9191 -50.9839 72.3271 -167.8437 42.2849 -81.2258 160.6666 105.2678 -140.9717 -19.1853 93.1041 -35.9274 -150.6216 -151.553 -29.6416 85.8936 77.1323 -160.9563 -45.4211 -39.6228 82.2886 -162.1763 149.186 -82.586 35.278 -80.25 47.9779 165.8419 37.4438 165.6717 -76.4643 61.1507 -178.4219 -58.2511 -69.895 50.5325 170.7033 175.0147 -64.5578 55.613 -154.0907 79.667 -39.668 77.3741 -48.8682 -168.2031 -38.5358 -164.7781 75.8869 55.7983 175.539 -64.727 -173.6795 -53.9387 65.7953 -56.7072 63.0335 -177.2324 -50.7608 70.4376 -170.0652 179.9866 -58.8151 60.6822 62.6231 -176.1785 -56.6813 171.5782 45.9776 -69.857 -65.1382 169.2612 53.4266 54.7215 -70.8791 173.2863 122.921 2.5049 -122.4305 0.7187 -119.6973 115.3673 -119.5729 120.011 -4.9244 -88.1255 151.4111 31.413 37.6128 -82.8506 157.1513 152.8901 32.4267 -87.5714 179.2202 -61.6021 59.8405 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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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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Gaussian 16 GINC-ART ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 676.4128000000003 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NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 2 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 13 14 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 23 24 24 25 25 25 26 26 26 27 27 28 28 29 29 30 30 31 31 32 32 32 33 33 33 34 34 34 35 36 36 37 37 38 38 39 39 39 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 15 22 18 24 17 53 22 37 24 36 38 40 26 52 27 54 31 55 33 56 35 57 40 28 32 46 58 29 49 50 59 16 17 60 18 23 61 19 25 21 62 20 63 64 28 39 65 40 41 66 27 67 68 69 70 30 71 72 73 74 30 31 42 29 75 76 77 34 78 79 80 36 81 35 43 82 35 38 44 37 83 84 85 47 86 48 87 45 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 51 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1.442 1.3876 1.4353 1.4185 1.4577 0.9715 1.4227 1.4405 1.4176 1.444 1.4755 1.3425 1.4432 1.421 1.4207 0.9699 1.4232 0.972 1.4475 0.9667 1.4177 0.9748 1.223 1.5181 1.5409 1.4981 1.0442 1.5281 1.5019 1.5022 1.0306 1.5551 1.5947 1.0936 1.5603 1.5387 1.094 1.5468 1.5311 1.5735 1.0915 1.5576 1.0911 1.0975 1.5457 1.5431 1.0955 1.5338 1.533 1.0969 1.5388 1.1048 1.094 1.0905 1.0923 1.5297 1.0957 1.0919 1.0934 1.0922 1.5388 1.5462 1.5344 1.5376 1.0939 1.0923 1.0915 1.5258 1.0953 1.0952 1.0932 1.5403 1.0965 1.5548 1.5233 1.0899 1.5725 1.5743 1.5292 1.5395 1.0938 1.0942 1.09 1.5205 1.0972 1.5197 1.1009 1.5351 1.0917 1.0958 1.094 1.093 1.0925 1.09 1.0934 1.0934 1.0925 1.0938 1.0923 1.0912 1.0929 1.0915 1.0944 1.0883 1.5335 1.0945 1.0953 1.0889 1.0881 1.0888 1.0933 1.0952 1.0921 1.0928 1.0933 1.0941 1.0889 1.089 1.0887 1.0882 1.0883 1.0889 1.0941 1.0945 1.0918 1.0957 1.0922 1.0962 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 15 18 17 22 24 38 26 27 31 33 35 28 28 28 32 32 46 29 29 29 49 49 50 1 1 1 16 16 17 15 15 15 18 18 23 3 3 3 15 15 19 2 2 2 16 16 21 17 17 17 20 20 63 19 19 19 28 28 39 18 18 18 40 40 41 1 1 1 4 4 27 16 16 16 68 68 69 2 2 2 5 5 30 17 17 17 72 72 73 7 7 7 30 30 31 8 8 8 22 22 29 13 13 13 20 20 76 14 14 14 27 27 34 24 24 24 26 26 79 9 9 9 26 26 36 13 13 13 35 35 43 10 10 10 35 35 38 29 29 29 37 37 83 11 11 11 32 32 33 5 5 5 31 31 47 4 4 4 34 34 48 6 6 6 33 33 45 20 20 20 89 89 90 6 6 12 21 21 21 92 92 93 26 26 26 95 95 96 32 32 32 98 98 99 33 33 33 101 101 102 38 38 38 51 51 104 13 13 13 106 106 107 36 36 36 109 109 110 37 37 37 112 112 113 14 14 14 115 115 116 14 14 14 118 118 119 45 45 45 121 121 122 7 7 7 124 124 125 1 2 3 4 5 6 7 8 9 10 11 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 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 46 46 46 47 47 47 47 47 47 48 48 48 48 48 48 49 49 49 49 49 49 50 50 50 50 50 50 51 51 51 51 51 51 52 52 52 52 52 52 22 24 53 37 36 40 52 54 55 56 57 32 46 58 46 58 58 49 50 59 50 59 59 16 17 60 17 60 60 18 23 61 23 61 61 15 19 25 19 25 25 16 21 62 21 62 62 20 63 64 63 64 64 28 39 65 39 65 65 40 41 66 41 66 66 4 27 67 27 67 67 68 69 70 69 70 70 5 30 71 30 71 71 72 73 74 73 74 74 30 31 42 31 42 42 22 29 75 29 75 75 20 76 77 76 77 77 27 34 78 34 78 78 26 79 80 79 80 80 26 36 81 36 81 81 35 43 82 43 82 82 35 38 44 38 44 44 37 83 84 83 84 84 32 33 85 33 85 85 31 47 86 47 86 86 34 48 87 48 87 87 33 45 88 45 88 88 89 90 91 90 91 91 12 21 21 92 93 94 93 94 94 95 96 97 96 97 97 98 99 100 99 100 100 101 102 103 102 103 103 51 104 105 104 105 105 106 107 108 107 108 108 109 110 111 110 111 111 112 113 114 113 114 114 115 116 117 116 117 117 118 119 120 119 120 120 121 122 123 122 123 123 124 125 126 125 126 126 116.6233 116.7305 109.0864 114.4531 116.0121 124.3108 118.394 109.4355 104.519 109.2277 105.1027 113.4798 112.4995 103.5556 114.0148 103.8643 108.3385 112.5423 114.9539 102.7163 111.0967 107.7135 107.0725 107.9225 109.9492 108.2706 115.2282 108.027 107.2402 112.7857 111.3099 108.1 111.0549 107.3797 105.8421 109.2278 108.169 105.6066 112.9455 108.4882 112.117 109.3831 108.391 108.732 112.423 110.2873 107.5323 118.8024 106.871 108.7957 106.8921 108.9682 105.7386 116.5238 108.2723 109.4788 106.4731 108.962 106.6644 112.1369 112.5947 106.8421 112.6621 103.433 108.5199 109.0306 107.5286 111.1669 109.6054 109.0757 110.4037 110.4809 110.2483 111.68 107.9017 107.3264 109.0828 112.5367 109.8257 109.2888 111.7261 103.7941 109.4686 111.1025 109.0658 112.1755 107.8769 108.3172 108.1692 112.9766 102.167 111.0104 108.9628 110.6514 110.7678 114.4751 110.1913 105.8551 109.0334 106.4021 110.7806 114.9255 107.0001 106.8523 109.5852 110.1716 108.0451 107.9694 115.4626 103.7146 112.0308 107.9955 109.1345 115.3391 106.7202 109.7268 107.2513 110.8878 106.4226 110.4458 110.2921 107.1151 111.3497 108.8367 108.6784 107.975 112.2026 103.0276 115.3617 107.8185 109.6577 106.2761 101.762 109.2362 108.7545 114.8599 114.8183 108.1018 111.3061 111.2799 109.4066 108.3534 108.3374 112.3269 109.0605 105.8575 115.2481 106.8637 106.8945 110.7311 106.7636 109.1434 112.1457 107.7828 110.2575 109.4271 107.1987 108.6835 112.6651 109.1668 109.6135 116.6828 107.8153 100.3141 117.0841 104.3221 108.9856 111.1134 111.3483 110.3542 108.045 107.8294 108.0167 123.6674 113.2519 123.0808 110.5656 109.7459 111.8211 108.1263 107.6957 108.7835 111.6689 110.0997 110.1695 108.8906 107.5637 108.3532 109.2375 111.74 111.7137 107.6689 107.1097 109.1832 110.2611 110.7341 111.5324 107.1621 107.9163 109.0935 115.2746 109.9554 105.8125 110.521 108.3327 106.462 109.3602 108.4654 108.852 110.3779 109.342 110.4132 111.0218 110.3712 109.6553 108.3419 108.7527 108.6413 110.2836 110.2353 110.5496 108.4442 108.6509 108.62 108.8168 108.3932 108.9788 110.1086 110.4714 110.0253 109.5809 109.1007 107.8786 110.5796 109.6326 110.0198 109.4775 111.0629 112.7508 107.9202 107.9188 107.5426 111.8941 106.1219 112.45 108.4543 109.1998 108.5572 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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 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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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 22 22 22 15 15 15 24 24 24 18 18 18 53 53 53 37 37 37 22 22 22 36 36 36 24 24 24 40 40 40 38 38 52 52 52 26 26 26 54 54 54 55 55 55 56 56 56 57 57 57 32 32 32 46 46 46 58 58 58 28 28 28 46 46 46 58 58 58 28 28 28 32 32 32 58 58 58 49 49 49 50 50 50 59 59 59 29 29 29 50 50 50 59 59 59 29 29 29 49 49 49 59 59 59 1 1 1 17 17 17 60 60 60 1 1 1 16 16 16 60 60 60 15 15 15 23 23 23 61 61 61 15 15 15 18 18 18 61 61 61 3 3 3 15 15 15 25 25 25 3 3 3 15 15 15 19 19 19 2 2 2 16 16 16 62 62 62 17 17 17 63 63 63 64 64 64 19 19 19 39 39 39 65 65 65 19 19 19 28 28 28 65 65 65 18 18 41 41 66 66 18 18 18 40 40 40 66 66 66 1 1 1 4 4 4 67 67 67 2 2 2 5 5 5 71 71 71 7 7 7 31 31 31 42 42 42 7 7 7 30 30 30 42 42 42 7 7 7 30 30 30 31 31 31 8 8 8 22 22 22 75 75 75 14 14 14 27 27 27 78 78 78 9 9 9 26 26 26 81 81 81 13 13 13 43 43 43 82 82 82 13 13 13 35 35 35 82 82 82 10 10 10 38 38 38 44 44 44 10 10 10 35 35 35 44 44 44 10 10 10 35 35 35 38 38 38 29 29 29 83 83 83 84 84 84 5 5 5 31 31 31 86 86 86 4 4 4 34 34 34 87 87 87 6 6 6 33 33 33 88 88 88 38 38 38 104 104 104 105 105 105 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 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 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 38 38 38 45 45 45 45 45 45 45 45 45 15 15 15 22 22 22 18 18 18 24 24 24 17 17 17 22 22 22 37 37 37 24 24 24 36 36 36 38 38 38 40 40 26 26 26 52 52 52 27 27 27 31 31 31 33 33 33 35 35 35 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 46 46 46 46 46 46 46 46 46 29 29 29 29 29 29 29 29 29 49 49 49 49 49 49 49 49 49 50 50 50 50 50 50 50 50 50 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 28 28 28 28 28 28 28 28 28 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 42 42 42 42 42 42 42 42 42 29 29 29 29 29 29 29 29 29 34 34 34 34 34 34 34 34 34 36 36 36 36 36 36 36 36 36 35 35 35 35 35 35 35 35 35 43 43 43 43 43 43 43 43 43 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 44 44 44 44 44 44 44 44 44 37 37 37 37 37 37 37 37 37 47 47 47 47 47 47 47 47 47 48 48 48 48 48 48 48 48 48 45 45 45 45 45 45 45 45 45 51 51 51 51 51 51 51 51 51 16 17 60 4 27 67 16 21 62 5 30 71 15 19 25 1 27 67 34 48 87 2 30 71 31 47 86 33 45 88 12 21 30 31 42 124 125 126 22 29 75 26 36 81 35 38 44 32 33 85 20 76 77 20 76 77 20 76 77 35 43 82 35 43 82 35 43 82 106 107 108 106 107 108 106 107 108 27 34 78 27 34 78 27 34 78 115 116 117 115 116 117 115 116 117 118 119 120 118 119 120 118 119 120 18 23 61 18 23 61 18 23 61 3 19 25 3 19 25 3 19 25 2 21 62 2 21 62 2 21 62 68 69 70 68 69 70 68 69 70 20 63 64 20 63 64 20 63 64 72 73 74 72 73 74 72 73 74 40 41 66 40 41 66 40 41 66 28 39 65 28 39 65 28 39 65 13 76 77 13 76 77 13 76 77 89 90 91 89 90 91 89 90 91 6 12 6 12 6 12 92 93 94 92 93 94 92 93 94 8 29 75 8 29 75 8 29 75 26 79 80 26 79 80 26 79 80 24 79 80 24 79 80 24 79 80 9 36 81 9 36 81 9 36 81 95 96 97 95 96 97 95 96 97 14 34 78 14 34 78 14 34 78 37 83 84 37 83 84 37 83 84 5 47 86 5 47 86 5 47 86 11 33 85 11 33 85 11 33 85 98 99 100 98 99 100 98 99 100 11 32 85 11 32 85 11 32 85 6 45 88 6 45 88 6 45 88 101 102 103 101 102 103 101 102 103 4 48 87 4 48 87 4 48 87 109 110 111 109 110 111 109 110 111 112 113 114 112 113 114 112 113 114 51 104 105 51 104 105 51 104 105 121 122 123 121 122 123 121 122 123 -121.1396 112.4225 -4.4412 -73.4131 167.8252 46.8706 126.4044 -110.7008 5.912 -82.1919 152.664 32.5624 -54.5427 68.757 -171.038 -179.0307 -61.5751 59.4065 62.863 -174.6641 -56.2655 -71.3583 52.7415 170.5982 -57.8948 179.764 60.5982 -68.3906 65.775 179.717 22.2972 -157.7188 -65.1298 177.9671 59.8438 62.4165 -179.466 -60.9191 -50.9839 72.3271 -167.8437 42.2849 -81.2258 160.6666 105.2678 -140.9717 -19.1853 93.1041 -35.9274 -150.6216 -151.553 -29.6416 85.8936 77.1323 -160.9563 -45.4211 -39.6228 82.2886 -162.1763 149.186 -82.586 35.278 -80.25 47.9779 165.8419 37.4438 165.6717 -76.4643 61.1507 -178.4219 -58.2511 -69.895 50.5325 170.7033 175.0147 -64.5578 55.613 -154.0907 79.667 -39.668 77.3741 -48.8682 -168.2031 -38.5358 -164.7781 75.8869 55.7983 175.539 -64.727 -173.6795 -53.9387 65.7953 -56.7072 63.0335 -177.2324 -50.7608 70.4376 -170.0652 179.9866 -58.8151 60.6822 62.6231 -176.1785 -56.6813 171.5782 45.9776 -69.857 -65.1382 169.2612 53.4266 54.7215 -70.8791 173.2863 122.921 2.5049 -122.4305 0.7187 -119.6973 115.3673 -119.5729 120.011 -4.9244 -88.1255 151.4111 31.413 37.6128 -82.8506 157.1513 152.8901 32.4267 -87.5714 179.2202 -61.6021 59.8405 52.6636 171.8413 -66.716 -63.5646 55.6131 177.0557 63.9542 -175.1654 -61.4226 -175.0266 -54.1462 59.5966 -52.0867 68.7937 -177.4635 68.1587 -173.057 -53.2456 -48.8379 69.9464 -170.2423 -174.2609 -55.4766 64.3347 172.5315 44.2276 -74.8134 -66.4345 165.2616 46.2206 55.1476 -73.1563 167.8027 -77.413 162.6832 46.7635 161.7173 41.8136 -74.1062 47.8806 -72.0232 172.057 73.9561 -46.5444 -165.2937 -165.18 74.3195 -44.4298 -50.4844 -170.9849 70.2657 62.2692 -177.2373 -57.2903 -63.7494 56.7441 176.691 -179.995 -59.5015 60.4455 -108.9738 71.0104 19.2945 -160.7213 136.2704 -43.7454 179.86 -60.9488 59.8643 51.8315 171.0228 -68.1641 -62.0821 57.1091 177.9222 -62.8891 173.1794 53.6562 178.7191 54.7877 -64.7356 58.544 -65.3875 175.0893 78.0924 -162.9038 -47.9857 -47.516 71.4878 -173.5941 -161.9153 -42.9115 72.0066 -65.7234 175.5672 59.7585 47.0909 -71.6185 172.5729 169.1085 50.3991 -65.4096 -53.7072 69.189 -171.0319 -173.4642 -50.568 69.2111 64.5887 -172.5151 -52.736 -68.8488 52.2404 171.6875 57.4237 178.5129 -62.04 178.3764 -60.5344 58.9127 51.182 179.4112 -60.3743 177.6108 -54.16 66.0545 -65.6196 62.6096 -177.1759 179.1018 -60.7192 60.2316 54.9561 175.1352 -63.9141 -64.5926 55.5865 176.5372 178.9406 -61.9162 59.6247 55.9564 175.0995 -63.3595 -63.9165 55.2267 176.7676 78.6675 -155.6006 -37.0003 -47.7336 77.9983 -163.4014 -170.6487 -44.9169 73.6834 169.4494 -71.5227 51.1312 -66.3332 52.6947 175.3486 55.5997 174.6276 -62.7185 35.0062 -92.3895 149.0273 -73.8624 158.7418 40.1586 155.9067 28.511 -90.0722 -149.1854 80.904 -39.6054 -37.2828 -167.1935 72.2971 92.9708 -36.9399 -157.4493 -62.4105 56.0177 177.7106 178.3256 -63.2462 58.4467 51.1201 169.5484 -68.7587 -56.7322 -175.8795 62.0971 -178.0949 62.7577 -59.2656 63.9803 -55.167 -177.1904 -62.5866 57.5669 177.2162 175.9649 -63.8817 55.7676 55.8537 176.0071 -64.3436 59.3787 179.0963 -60.7974 179.8144 -60.468 59.6383 -58.4149 61.3027 -178.5911 161.1603 -73.1173 41.4755 -64.8843 60.8381 175.4309 53.1346 178.8569 -66.5502 -173.6841 -54.6097 66.1707 60.8851 179.9595 -59.2601 -55.3966 63.6779 -175.5418 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00121 0.00172 0.00176 0.00197 0.00218 0.00232 0.00241 0.00244 0.00248 0.00252 0.00266 0.00270 0.00283 0.00303 0.00327 0.00335 0.00349 0.00364 0.00392 0.00432 0.00456 0.00483 0.00494 0.00541 0.00593 0.00597 0.00601 0.00683 0.00761 0.00803 0.00828 0.00862 0.00988 0.01012 0.01104 0.01192 0.01210 0.01347 0.01522 0.01605 0.01846 0.02244 0.02292 0.02388 0.02533 0.02577 0.02807 0.02999 0.03260 0.03479 0.03532 0.03581 0.03650 0.03676 0.03723 0.03736 0.03873 0.03891 0.03911 0.03946 0.03999 0.04017 0.04045 0.04065 0.04121 0.04196 0.04202 0.04261 0.04292 0.04320 0.04400 0.04421 0.04439 0.04457 0.04478 0.04489 0.04514 0.04539 0.04541 0.04557 0.04558 0.04565 0.04581 0.04595 0.04603 0.04623 0.04639 0.04662 0.04674 0.04678 0.04685 0.04695 0.04713 0.04718 0.04760 0.04790 0.04806 0.04838 0.04854 0.04861 0.04893 0.04907 0.04971 0.04975 0.05063 0.05117 0.05144 0.05171 0.05198 0.05250 0.05297 0.05358 0.05521 0.05586 0.05679 0.05704 0.05811 0.05897 0.06005 0.06268 0.06509 0.06574 0.06622 0.06708 0.06744 0.06778 0.06904 0.07011 0.07077 0.07098 0.07224 0.07284 0.07371 0.07439 0.07490 0.07629 0.07718 0.07785 0.08025 0.08242 0.08493 0.08580 0.08618 0.08699 0.08811 0.08822 0.08841 0.09035 0.09245 0.10224 0.10436 0.10858 0.11286 0.11625 0.11933 0.12210 0.12252 0.12288 0.12298 0.12331 0.12353 0.12370 0.12390 0.12416 0.12486 0.12643 0.12716 0.12734 0.12838 0.12936 0.13001 0.13117 0.13350 0.13494 0.13618 0.13889 0.13982 0.14118 0.14160 0.14204 0.14311 0.14349 0.14649 0.14762 0.14879 0.14890 0.14961 0.15104 0.15222 0.15282 0.15381 0.15438 0.15577 0.15635 0.15716 0.15998 0.16028 0.16154 0.16322 0.16411 0.16553 0.16968 0.17129 0.17210 0.17306 0.17471 0.17616 0.17776 0.17790 0.17859 0.17890 0.17945 0.18234 0.18505 0.18594 0.18666 0.18779 0.18972 0.19052 0.19248 0.19541 0.19743 0.19873 0.20008 0.20083 0.20351 0.20472 0.20527 0.20853 0.21162 0.21222 0.21703 0.21930 0.22189 0.22425 0.22582 0.22742 0.23003 0.23218 0.23647 0.23770 0.24107 0.24164 0.24527 0.24644 0.24733 0.25324 0.25458 0.25802 0.25833 0.26042 0.26484 0.26717 0.27011 0.27210 0.27651 0.27702 0.27846 0.28078 0.28215 0.28411 0.28654 0.28719 0.28955 0.29241 0.29322 0.29398 0.29420 0.29587 0.29792 0.29909 0.30210 0.30423 0.30619 0.31015 0.31065 0.31216 0.31447 0.31787 0.32107 0.32147 0.32257 0.32456 0.32704 0.32716 0.32922 0.33004 0.33172 0.33216 0.33314 0.33354 0.33420 0.33449 0.33644 0.33654 0.33658 0.33668 0.33771 0.33841 0.33850 0.33856 0.33925 0.33954 0.33991 0.33995 0.34018 0.34091 0.34111 0.34125 0.34180 0.34212 0.34254 0.34276 0.34281 0.34283 0.34336 0.34349 0.34361 0.34370 0.34389 0.34445 0.34472 0.34612 0.34623 0.34662 0.34689 0.34727 0.34772 0.34819 0.34878 0.34897 0.34906 0.34963 0.35013 0.35024 0.35092 0.35199 0.35240 0.35358 0.35378 0.35406 0.35419 0.35469 0.35621 0.35637 0.35766 0.35955 0.36013 0.36039 0.36084 0.36334 0.36358 0.36703 0.36811 0.37686 0.37738 0.37868 0.38284 0.38547 0.38806 0.40355 0.42206 0.44865 0.47413 0.48883 0.49399 0.50191 0.50500 0.51404 0.52440 0.62522 0.81791 Angle between quadratic step and forces= 78.21 degrees. 1 2 0.00000733 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 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 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 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1.87320 1.90385 1.96414 1.91682 1.90745 1.94999 1.81155 1.91059 1.93910 1.90356 1.95783 1.88281 1.89049 1.88791 1.97181 1.78315 1.93750 1.90176 1.93123 1.93326 1.99797 1.92320 1.84752 1.90299 1.85707 1.93349 2.00583 1.86750 1.86492 1.91262 1.92286 1.88574 1.88442 2.01520 1.81016 1.95531 1.88488 1.90476 2.01305 1.86262 1.91509 1.87189 1.93536 1.85742 1.92764 1.92496 1.86951 1.94342 1.89956 1.89680 1.88452 1.95831 1.79817 2.01344 1.88179 1.91389 1.85487 1.77608 1.90653 1.89812 2.00468 2.00396 1.88673 1.94266 1.94220 1.90951 1.89112 1.89084 1.96047 1.90346 1.84756 2.01146 1.86512 1.86566 1.93262 1.86338 1.90491 1.95731 1.88116 1.92436 1.90986 1.87097 1.89688 1.96638 1.90532 1.91312 2.03650 1.88173 1.75081 2.04350 1.82076 1.90216 1.93929 1.94340 1.92604 1.88574 1.88198 1.88525 2.15840 1.97662 2.14816 1.92973 1.91543 1.95165 1.88716 1.87964 1.89863 1.94899 1.92160 1.92282 1.90050 1.87734 1.89112 1.90655 1.95023 1.94977 1.87918 1.86942 1.90561 1.92442 1.93267 1.94661 1.87033 1.88349 1.90404 2.01192 1.91908 1.84678 1.92896 1.89076 1.85811 1.90870 1.89308 1.89983 1.92646 1.90838 1.92707 1.93770 1.92634 1.91385 1.89092 1.89809 1.89615 1.92481 1.92397 1.92945 1.89271 1.89632 1.89578 1.89921 1.89182 1.90204 1.92176 1.92809 1.92030 1.91255 1.90417 1.88284 1.92998 1.91345 1.92021 1.91074 1.93841 1.96787 1.88356 1.88354 1.87697 1.95292 1.85218 1.96262 1.89289 1.90590 1.89468 -2.11428 1.96214 -0.07751 -1.28130 2.92910 0.81805 2.20617 -1.93210 0.10318 -1.43452 2.66449 0.56832 -0.95195 1.20004 -2.98518 -3.12468 -1.07469 1.03684 1.09717 -3.04846 -0.98202 -1.24544 0.92051 2.97750 -1.01046 3.13747 1.05764 -1.19364 1.14799 3.13665 0.38916 -2.75271 -1.13672 3.10612 1.04448 1.08938 -3.13226 -1.06323 -0.88984 1.26234 -2.92943 0.73801 -1.41766 2.80416 1.83727 -2.46042 -0.33485 1.62497 -0.62705 -2.62884 -2.64510 -0.51734 1.49913 1.34621 -2.80922 -0.79275 -0.69155 1.43621 -2.83051 2.60379 -1.44140 0.61572 -1.40063 0.83737 2.89449 0.65352 2.89152 -1.33455 1.06728 -3.11405 -1.01667 -1.21990 0.88196 2.97933 3.05458 -1.12675 0.97063 -2.68939 1.39045 -0.69234 1.35043 -0.85291 -2.93570 -0.67258 -2.87592 1.32448 0.97386 3.06373 -1.12970 -3.03128 -0.94141 1.14835 -0.98973 1.10014 -3.09329 -0.88594 1.22937 -2.96820 3.14136 -1.02651 1.05911 1.09298 -3.07489 -0.98927 2.99461 0.80246 -1.21923 -1.13687 2.95417 0.93247 0.95507 -1.23707 3.02442 2.14537 0.04372 -2.13682 0.01254 -2.08911 2.01354 -2.08694 2.09459 -0.08595 -1.53808 2.64262 0.54826 0.65647 -1.44602 2.74281 2.66843 0.56595 -1.52841 3.12798 -1.07516 1.04441 0.91915 2.99920 -1.16441 -1.10941 0.97063 3.09021 1.11621 -3.05721 -1.07203 -3.05479 -0.94503 1.04016 -0.90909 1.20068 -3.09732 1.18960 -3.02041 -0.92931 -0.85238 1.22080 -2.97129 -3.04143 -0.96825 1.12285 3.01125 0.77192 -1.30574 -1.15950 2.88436 0.80670 0.96251 -1.27682 2.92871 -1.35111 2.83936 0.81618 2.82250 0.72978 -1.29340 0.83567 -1.25704 3.00296 1.29078 -0.81235 -2.88492 -2.88293 1.29712 -0.77545 -0.88112 -2.98425 1.22637 1.08680 -3.09337 -0.99990 -1.11264 0.99037 3.08384 -3.14150 -1.03850 1.05497 -1.90195 1.23936 0.33675 -2.80512 2.37836 -0.76350 3.13915 -1.06376 1.04483 0.90463 2.98491 -1.18969 -1.08354 0.99674 3.10533 -1.09762 3.02255 0.93648 3.11924 0.95623 -1.12985 1.02178 -1.14123 3.05588 1.36297 -2.84321 -0.83751 -0.82931 1.24770 -3.02979 -2.82596 -0.74895 1.25675 -1.14709 3.06423 1.04298 0.82189 -1.24998 3.01197 2.95150 0.87963 -1.14161 -0.93737 1.20758 -2.98507 -3.02752 -0.88258 1.20796 1.12729 -3.01096 -0.92042 -1.20164 0.91177 2.99651 1.00224 3.11564 -1.08280 3.11326 -1.05652 1.02822 0.89330 3.13132 -1.05373 3.09989 -0.94527 1.15287 -1.14528 1.09274 -3.09230 3.12592 -1.05975 1.05124 0.95917 3.05669 -1.11551 -1.12735 0.97017 3.08116 3.12310 -1.08064 1.04065 0.97662 3.05606 -1.10583 -1.11555 0.96389 3.08518 1.37301 -2.71574 -0.64578 -0.83311 1.36133 -2.85189 -2.97838 -0.78395 1.28602 2.95745 -1.24831 0.89241 -1.15773 0.91970 3.06041 0.97040 3.04783 -1.09464 0.61098 -1.61250 2.60102 -1.28914 2.77057 0.70090 2.72109 0.49761 -1.57206 -2.60378 1.41204 -0.69124 -0.65071 -2.91808 1.26182 1.62265 -0.64472 -2.74801 -1.08927 0.97769 3.10163 3.11237 -1.10386 1.02009 0.89221 2.95918 -1.20007 -0.99016 -3.06968 1.08380 -3.10834 1.09533 -1.03438 1.11667 -0.96285 -3.09256 -1.09234 1.00473 3.09301 3.07117 -1.11495 0.97333 0.97483 3.07190 -1.12301 1.03635 3.12582 -1.06111 3.13835 -1.05537 1.04088 -1.01953 1.06993 -3.11700 2.81278 -1.27614 0.72388 -1.13244 1.06182 3.06185 0.92737 3.12164 -1.16152 -3.03136 -0.95312 1.15490 1.06265 3.14089 -1.03428 -0.96685 1.11139 -3.06378 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000047 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.201619e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 13 14 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 23 24 24 25 25 25 26 26 26 27 27 28 28 29 29 30 30 31 31 32 32 32 33 33 33 34 34 34 35 36 36 37 37 38 38 39 39 39 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 15 22 18 24 17 53 22 37 24 36 38 40 26 52 27 54 31 55 33 56 35 57 40 28 32 46 58 29 49 50 59 16 17 60 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1.0929 1.0915 1.0944 1.0883 1.5335 1.0945 1.0953 1.0889 1.0881 1.0888 1.0933 1.0952 1.0921 1.0928 1.0933 1.0941 1.0889 1.089 1.0887 1.0882 1.0883 1.0889 1.0941 1.0945 1.0918 1.0957 1.0922 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 15 18 17 22 24 38 26 27 31 33 35 28 28 28 32 32 46 29 29 29 49 49 50 1 1 1 16 16 17 15 15 15 18 18 23 3 3 3 15 15 19 2 2 2 16 16 21 17 17 17 20 20 63 19 19 19 28 28 39 18 18 18 40 40 41 1 1 1 4 4 27 16 16 16 68 68 69 2 2 2 5 5 30 17 17 17 72 72 73 7 7 7 30 30 31 8 8 8 22 22 29 13 13 13 20 20 76 14 14 14 27 27 34 24 24 24 26 26 79 9 9 9 26 26 36 13 13 13 35 35 43 10 10 10 35 35 38 29 29 29 37 37 83 11 11 11 32 32 33 5 5 5 31 31 47 4 4 4 34 34 48 6 6 6 33 33 45 20 20 20 89 89 90 6 6 12 21 21 21 92 92 93 26 26 26 95 95 96 32 32 32 98 98 99 33 33 33 101 101 102 38 38 38 51 51 104 13 13 13 106 106 107 36 36 36 109 109 110 37 37 37 112 112 113 14 14 14 115 115 116 14 14 14 118 118 119 45 45 45 121 121 122 7 7 7 124 124 125 1 2 3 4 5 6 7 8 9 10 11 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 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 46 46 46 47 47 47 47 47 47 48 48 48 48 48 48 49 49 49 49 49 49 50 50 50 50 50 50 51 51 51 51 51 51 52 52 52 52 52 52 22 24 53 37 36 40 52 54 55 56 57 32 46 58 46 58 58 49 50 59 50 59 59 16 17 60 17 60 60 18 23 61 23 61 61 15 19 25 19 25 25 16 21 62 21 62 62 20 63 64 63 64 64 28 39 65 39 65 65 40 41 66 41 66 66 4 27 67 27 67 67 68 69 70 69 70 70 5 30 71 30 71 71 72 73 74 73 74 74 30 31 42 31 42 42 22 29 75 29 75 75 20 76 77 76 77 77 27 34 78 34 78 78 26 79 80 79 80 80 26 36 81 36 81 81 35 43 82 43 82 82 35 38 44 38 44 44 37 83 84 83 84 84 32 33 85 33 85 85 31 47 86 47 86 86 34 48 87 48 87 87 33 45 88 45 88 88 89 90 91 90 91 91 12 21 21 92 93 94 93 94 94 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109.0658 112.1755 107.8769 108.3172 108.1692 112.9766 102.167 111.0104 108.9628 110.6514 110.7678 114.4751 110.1913 105.8551 109.0334 106.4021 110.7806 114.9255 107.0001 106.8523 109.5852 110.1716 108.0451 107.9694 115.4626 103.7146 112.0308 107.9955 109.1345 115.3391 106.7202 109.7268 107.2513 110.8878 106.4226 110.4458 110.2921 107.1151 111.3497 108.8367 108.6784 107.975 112.2026 103.0276 115.3617 107.8185 109.6577 106.2761 101.762 109.2362 108.7545 114.8599 114.8183 108.1018 111.3061 111.2799 109.4066 108.3534 108.3374 112.3269 109.0605 105.8575 115.2481 106.8637 106.8945 110.7311 106.7636 109.1434 112.1457 107.7828 110.2575 109.4271 107.1987 108.6835 112.6651 109.1668 109.6135 116.6828 107.8153 100.3141 117.0841 104.3221 108.9856 111.1134 111.3483 110.3542 108.045 107.8294 108.0167 123.6674 113.2519 123.0808 110.5656 109.7459 111.8211 108.1263 107.6957 108.7835 111.6689 110.0997 110.1695 108.8906 107.5637 108.3532 109.2375 111.74 111.7137 107.6689 107.1097 109.1832 110.2611 110.7341 111.5324 107.1621 107.9163 109.0935 115.2746 109.9554 105.8125 110.521 108.3327 106.462 109.3602 108.4654 108.852 110.3779 109.342 110.4132 111.0218 110.3712 109.6553 108.3419 108.7527 108.6413 110.2836 110.2353 110.5496 108.4442 108.6509 108.62 108.8168 108.3932 108.9788 110.1086 110.4714 110.0253 109.5809 109.1007 107.8786 110.5796 109.6326 110.0198 109.4775 111.0629 112.7508 107.9202 107.9188 107.5426 111.8941 106.1219 112.45 108.4543 109.1998 108.5572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 22 22 22 15 15 15 24 24 24 18 18 18 53 53 53 37 37 37 22 22 22 36 36 36 24 24 24 40 40 40 38 38 52 52 52 26 26 26 54 54 54 55 55 55 56 56 56 57 57 57 32 32 32 46 46 46 58 58 58 28 28 28 46 46 46 58 58 58 28 28 28 32 32 32 58 58 58 49 49 49 50 50 50 59 59 59 29 29 29 50 50 50 59 59 59 29 29 29 49 49 49 59 59 59 1 1 1 17 17 17 60 60 60 1 1 1 16 16 16 60 60 60 15 15 15 23 23 23 61 61 61 15 15 15 18 18 18 61 61 61 3 3 3 15 15 15 25 25 25 3 3 3 15 15 15 19 19 19 2 2 2 16 16 16 62 62 62 17 17 17 63 63 63 64 64 64 19 19 19 39 39 39 65 65 65 19 19 19 28 28 28 65 65 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-174.6641 -56.2655 -71.3583 52.7415 170.5982 -57.8948 179.764 60.5982 -68.3906 65.775 179.717 22.2972 -157.7188 -65.1298 177.9671 59.8438 62.4165 -179.466 -60.9191 -50.9839 72.3271 -167.8437 42.2849 -81.2258 160.6666 105.2678 -140.9717 -19.1853 93.1041 -35.9274 -150.6216 -151.553 -29.6416 85.8936 77.1323 -160.9563 -45.4211 -39.6228 82.2886 -162.1763 149.186 -82.586 35.278 -80.25 47.9779 165.8419 37.4438 165.6717 -76.4643 61.1507 -178.4219 -58.2511 -69.895 50.5325 170.7033 175.0147 -64.5578 55.613 -154.0907 79.667 -39.668 77.3741 -48.8682 -168.2031 -38.5358 -164.7781 75.8869 55.7983 175.539 -64.727 -173.6795 -53.9387 65.7953 -56.7072 63.0335 -177.2324 -50.7608 70.4376 -170.0652 179.9866 -58.8151 60.6822 62.6231 -176.1785 -56.6813 171.5782 45.9776 -69.857 -65.1382 169.2612 53.4266 54.7215 -70.8791 173.2863 122.921 2.5049 -122.4305 0.7187 -119.6973 115.3673 -119.5729 120.011 -4.9244 -88.1255 151.4111 31.413 37.6128 -82.8506 157.1513 152.8901 32.4267 -87.5714 179.2202 -61.6021 59.8405 52.6636 171.8413 -66.716 -63.5646 55.6131 177.0557 63.9542 -175.1654 -61.4226 -175.0266 -54.1462 59.5966 -52.0867 68.7937 -177.4635 68.1587 -173.057 -53.2456 -48.8379 69.9464 -170.2423 -174.2609 -55.4766 64.3347 172.5315 44.2276 -74.8134 -66.4345 165.2616 46.2206 55.1476 -73.1563 167.8027 -77.413 162.6832 46.7635 161.7173 41.8136 -74.1062 47.8806 -72.0232 172.057 73.9561 -46.5444 -165.2937 -165.18 74.3195 -44.4298 -50.4844 -170.9849 70.2657 62.2692 -177.2373 -57.2903 -63.7494 56.7441 176.691 -179.995 -59.5015 60.4455 -108.9738 71.0104 19.2945 -160.7213 136.2704 -43.7454 179.86 -60.9488 59.8643 51.8315 171.0228 -68.1641 -62.0821 57.1091 177.9222 -62.8891 173.1794 53.6562 178.7191 54.7877 -64.7356 58.544 -65.3875 175.0893 78.0924 -162.9038 -47.9857 -47.516 71.4878 -173.5941 -161.9153 -42.9115 72.0066 -65.7234 175.5672 59.7585 47.0909 -71.6185 172.5729 169.1085 50.3991 -65.4096 -53.7072 69.189 -171.0319 -173.4642 -50.568 69.2111 64.5887 -172.5151 -52.736 -68.8488 52.2404 171.6875 57.4237 178.5129 -62.04 178.3764 -60.5344 58.9127 51.182 179.4112 -60.3743 177.6108 -54.16 66.0545 -65.6196 62.6096 -177.1759 179.1018 -60.7192 60.2316 54.9561 175.1352 -63.9141 -64.5926 55.5865 176.5372 178.9406 -61.9162 59.6247 55.9564 175.0995 -63.3595 -63.9165 55.2267 176.7676 78.6675 -155.6006 -37.0003 -47.7336 77.9983 -163.4014 -170.6487 -44.9169 73.6834 169.4494 -71.5227 51.1312 -66.3332 52.6947 175.3486 55.5997 174.6276 -62.7185 35.0062 -92.3895 149.0273 -73.8624 158.7418 40.1586 155.9067 28.511 -90.0722 -149.1854 80.904 -39.6054 -37.2828 -167.1935 72.2971 92.9708 -36.9399 -157.4493 -62.4105 56.0177 177.7106 178.3256 -63.2462 58.4467 51.1201 169.5484 -68.7587 -56.7322 -175.8795 62.0971 -178.0949 62.7577 -59.2656 63.9803 -55.167 -177.1904 -62.5866 57.5669 177.2162 175.9649 -63.8817 55.7676 55.8537 176.0071 -64.3436 59.3787 179.0963 -60.7974 179.8144 -60.468 59.6383 -58.4149 61.3027 -178.5911 161.1603 -73.1173 41.4755 -64.8843 60.8381 175.4309 53.1346 178.8569 -66.5502 -173.6841 -54.6097 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polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111 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 381 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 381 vectors produced by pass 0 Test12= 1.94D-13 1.00D-09 XBig12= 2.78D+02 2.53D+00. AX will form 42 AO Fock derivatives at one time. 381 vectors produced by pass 1 Test12= 1.94D-13 1.00D-09 XBig12= 3.18D+01 1.37D+00. 379 vectors produced by pass 2 Test12= 1.94D-13 1.00D-09 XBig12= 2.16D-01 3.59D-02. 378 vectors produced by pass 3 Test12= 1.94D-13 1.00D-09 XBig12= 5.06D-04 8.59D-04. 378 vectors produced by pass 4 Test12= 1.94D-13 1.00D-09 XBig12= 5.60D-07 4.32D-05. 173 vectors produced by pass 5 Test12= 1.94D-13 1.00D-09 XBig12= 4.45D-10 1.24D-06. 4 vectors produced by pass 6 Test12= 1.94D-13 1.00D-09 XBig12= 3.54D-13 3.24D-08. 2 vectors produced by pass 7 Test12= 1.94D-13 1.00D-09 XBig12= 4.98D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 2076 with 381 vectors. Isotropic polarizability for W= 0.000000 586.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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1.95703 1.96046 1.96485 1.96627 1.97191 1.97850 1.98129 1.98440 1.98558 1.99066 1.99390 1.99638 2.00046 2.00652 2.00814 2.01088 2.01560 2.01679 2.01931 2.02135 2.02291 2.02706 2.03116 2.03245 2.03309 2.03448 2.03479 2.03660 2.03907 2.04138 2.04331 2.04416 2.04680 2.04809 2.05128 2.05349 2.05719 2.05846 2.06070 2.06514 2.06538 2.06629 2.07022 2.07129 2.07250 2.07501 2.07976 2.08056 2.08292 2.08342 2.08839 2.08912 2.09140 2.09246 2.09693 2.09849 2.10249 2.10474 2.10665 2.10907 2.11130 2.11672 2.12074 2.12271 2.12633 2.12719 2.12866 2.13186 2.13484 2.13977 2.14323 2.14416 2.14681 2.14827 2.15051 2.15977 2.16033 2.16634 2.16793 2.17437 2.17823 2.17940 2.18119 2.18523 2.18665 2.18985 2.19533 2.19781 2.19917 2.20274 2.20734 2.21785 2.22021 2.22188 2.22920 2.23261 2.24082 2.24585 2.24749 2.25553 2.26099 2.26330 2.27217 2.27589 2.27847 2.28045 2.28641 2.29458 2.29805 2.30509 2.30606 2.31171 2.31509 2.31810 2.32295 2.32631 2.33548 2.33679 2.34522 2.35017 2.35275 2.35424 2.35936 2.36474 2.36633 2.37049 2.37252 2.37781 2.38043 2.38471 2.38734 2.39034 2.39933 2.40380 2.40582 2.40674 2.41446 2.42028 2.42461 2.42758 2.43058 2.43570 2.43842 2.44077 2.44624 2.45188 2.45979 2.46166 2.46979 2.47734 2.48429 2.49022 2.49104 2.49686 2.50208 2.50724 2.51718 2.52065 2.52746 2.52833 2.53493 2.54091 2.54478 2.55362 2.55446 2.56074 2.56867 2.57458 2.58058 2.58543 2.58928 2.59410 2.59491 2.59889 2.60084 2.60590 2.60878 2.61778 2.62208 2.62683 2.63181 2.63434 2.63962 2.64046 2.64666 2.65140 2.65713 2.65926 2.66085 2.66368 2.66470 2.66903 2.67093 2.67400 2.67765 2.68070 2.68397 2.68912 2.69181 2.69518 2.69762 2.70068 2.70388 2.70476 2.70852 2.71536 2.71840 2.71959 2.72088 2.72392 2.72581 2.73001 2.73137 2.73486 2.73800 2.73994 2.74744 2.74883 2.75424 2.75467 2.75925 2.76395 2.76604 2.77168 2.77384 2.77594 2.77951 2.78410 2.78666 2.78874 2.79309 2.79744 2.80329 2.80515 2.80723 2.81189 2.81481 2.81683 2.82516 2.82661 2.83502 2.83957 2.84104 2.84391 2.84651 2.85127 2.85555 2.85735 2.86178 2.86528 2.86897 2.87674 2.88046 2.88398 2.88546 2.88743 2.88809 2.89068 2.89253 2.89319 2.89642 2.89917 2.90140 2.90617 2.90984 2.91009 2.91149 2.91289 2.91575 2.92294 2.92895 2.92920 2.93319 2.93434 2.93932 2.94656 2.94866 2.95859 2.96505 2.96821 2.97146 2.97372 2.97470 2.98788 2.99266 3.00110 3.00693 3.01257 3.01638 3.02050 3.03444 3.03991 3.05798 3.06978 3.07241 3.08270 3.08734 3.09282 3.10224 3.10559 3.12116 3.13434 3.16436 3.17662 3.18599 3.18750 3.19691 3.20062 3.20620 3.20773 3.21466 3.22197 3.22228 3.22855 3.22965 3.23357 3.24211 3.24616 3.25221 3.25856 3.26389 3.27120 3.28421 3.28720 3.31831 3.32011 3.33121 3.33526 3.34111 3.34996 3.36087 3.36897 3.37723 3.38017 3.38706 3.39342 3.39785 3.41462 3.42028 3.42417 3.42898 3.43277 3.43809 3.44092 3.44326 3.44590 3.44678 3.44800 3.44867 3.45824 3.46028 3.46546 3.46661 3.47092 3.47616 3.47782 3.48377 3.48499 3.48629 3.49291 3.49396 3.49899 3.50335 3.50467 3.50952 3.51168 3.51581 3.51791 3.51987 3.52412 3.53187 3.54081 3.54306 3.55615 3.55950 3.56650 3.56730 3.58560 3.61690 3.64994 3.94622 4.00360 4.00829 4.06168 4.07916 4.11738 4.14450 4.16914 4.19564 4.20964 4.21186 4.25525 4.27364 4.30726 4.31497 4.34686 4.37007 4.37933 4.41497 4.42120 4.43628 4.45079 4.45363 4.46667 4.47181 4.48361 4.49331 4.50810 4.51832 4.53987 4.54620 4.55413 4.56797 4.58680 4.60812 4.61740 4.63724 4.65207 4.65612 4.67843 4.72727 4.73316 4.73864 4.74164 4.76974 4.78493 4.80283 4.81572 4.83264 4.85722 4.92109 4.96194 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 O O O O O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.532293 -0.518765 -0.600221 -0.518606 -0.531896 -0.495365 -0.538163 -0.553496 -0.586059 -0.573999 -0.575832 -0.517105 -0.503515 -0.445578 0.156148 -0.115790 0.229533 0.178783 -0.164713 -0.117761 -0.158460 0.415457 -0.337271 0.393132 -0.349756 0.242073 0.130623 -0.053292 -0.012634 -0.211877 0.169194 0.032502 0.208262 -0.191165 0.157126 0.167590 0.152296 0.196206 -0.328221 0.637242 -0.326122 -0.326925 -0.344748 -0.375846 -0.220954 -0.208670 -0.342905 -0.337404 -0.201676 -0.209605 -0.321675 -0.074278 0.341673 0.345800 0.324630 0.343927 0.337176 0.383246 0.360374 0.130962 0.113006 0.119450 0.133906 0.109313 0.123683 0.141841 0.105924 0.108061 0.112912 0.124814 0.105002 0.138112 0.136055 0.105770 0.151708 0.158393 0.160755 0.167524 0.124265 0.121060 0.100687 0.154288 0.148218 0.144015 0.121112 0.103469 0.118398 0.135683 0.121815 0.118985 0.123595 0.118065 0.125623 0.119909 0.115115 0.116194 0.115899 0.136178 0.145163 0.142854 0.134227 0.120487 0.157933 0.125153 0.125000 0.171626 0.182218 0.161588 0.117396 0.111398 0.121264 0.130258 0.128111 0.126408 0.183009 0.182239 0.185185 0.180075 0.188040 0.185425 0.112779 0.114279 0.115142 0.112414 0.121761 0.108451 2.00000 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 50 51 52 O O O O O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.532293 -0.518765 -0.258548 -0.518606 -0.531896 -0.495365 -0.538163 -0.207696 -0.261429 -0.230072 -0.238656 -0.517105 -0.120268 -0.085204 0.287111 -0.002784 0.229533 0.298233 0.078506 0.005922 -0.016619 0.521381 0.008516 0.498134 0.030182 0.242073 0.282331 0.265856 0.154890 0.033447 0.269881 0.186791 0.208262 0.101068 0.278237 0.271059 0.270694 0.331889 0.036173 0.637242 0.037475 0.020284 0.079447 0.036801 0.029200 0.306763 0.007152 0.047373 0.348758 0.343934 0.020526 0.268347 1.99998 583.156 22.362 605.486 -26.624 -8.561 572.190 623.240 14.631 627.763 0.660 -8.130 611.090 -5.6073 -5.3129 -0.0022 -0.0017 -0.0000 6.3202 10.8042 18.0585 20.7247 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.1822 17.8042 20.6243 22.2087 28.7563 34.5617 42.6821 50.8053 51.8088 59.3989 62.9733 66.0163 73.3471 78.7064 84.6099 88.6619 89.3763 98.3389 104.8962 109.1370 110.3740 114.1972 124.0518 131.0362 135.3176 141.2867 143.7772 150.7738 161.6569 164.8706 168.9386 183.3440 189.0612 193.4487 195.5277 200.3832 205.4590 215.3944 217.0786 224.0990 230.0449 230.7411 236.1105 236.5065 237.8927 240.1611 244.3931 247.4675 250.2874 256.7358 259.2444 259.6413 261.5051 266.2773 277.0174 277.9702 278.9746 282.8458 289.8194 292.5021 296.7930 305.0476 311.1259 317.1845 320.7496 325.4370 335.9659 336.8338 347.1194 350.6109 357.4701 371.8296 376.6497 382.9517 387.0641 389.3680 392.0000 392.6391 398.9807 410.0179 416.2263 420.2716 423.0392 429.4089 440.3473 442.4897 445.3065 462.7347 467.5347 472.6647 483.9836 488.5739 493.7898 496.1301 501.3931 513.6833 521.8695 528.0089 554.3332 569.6033 577.9478 585.0973 591.0476 598.4477 601.6731 612.8919 622.2472 631.5219 651.3770 672.5371 681.0959 690.4758 706.7114 731.8913 760.4757 768.5252 782.0288 802.0262 807.3409 816.0021 822.6589 826.3913 840.5075 848.8302 858.8628 861.7284 872.0522 879.0706 882.0980 890.3940 898.4725 900.6651 912.9214 916.9769 920.8196 927.5112 937.2367 943.6669 944.5541 947.7663 949.2764 955.8013 968.4495 969.5546 975.6756 983.3038 995.8862 1000.0339 1002.7571 1003.4008 1011.5741 1016.0889 1026.4950 1028.1327 1036.4966 1047.6302 1050.7423 1054.4676 1060.5311 1063.2998 1067.2752 1067.7143 1068.8965 1072.2953 1073.1630 1074.6785 1075.8239 1084.7441 1104.3467 1108.9337 1112.0967 1113.5970 1120.9743 1121.7768 1123.3906 1125.9672 1129.9732 1137.7206 1138.8630 1141.0188 1146.7951 1155.8987 1156.6166 1162.3093 1165.8157 1173.5973 1174.7464 1176.2759 1178.3646 1179.2571 1183.9045 1188.4925 1196.1998 1202.7298 1204.3520 1211.1693 1218.4455 1220.4305 1226.4336 1242.1480 1251.9906 1256.3526 1266.6385 1268.6033 1275.0517 1278.4398 1278.9630 1291.4939 1294.1919 1309.9443 1312.2903 1315.2722 1318.6749 1321.3187 1324.7081 1337.4833 1342.4432 1345.5139 1353.3960 1355.5273 1356.9253 1359.5706 1364.5278 1366.3265 1371.3232 1376.4787 1379.2330 1385.6602 1390.9462 1391.2206 1396.9486 1399.7571 1400.2517 1403.0192 1406.7972 1407.5851 1411.6653 1413.6120 1414.8657 1415.1324 1416.6975 1418.8270 1420.6135 1422.4875 1423.8204 1424.6423 1428.1187 1429.1555 1430.0580 1432.3411 1435.4161 1438.0695 1440.6996 1441.2543 1442.6569 1447.0532 1448.4670 1454.3717 1463.2514 1469.1027 1471.6809 1481.5828 1483.8764 1485.9860 1490.1382 1491.4940 1493.1577 1494.4927 1495.2099 1496.3814 1497.1701 1498.3606 1500.3209 1500.6290 1501.8115 1503.1287 1503.6253 1503.9157 1504.6709 1505.5845 1505.9446 1507.3979 1508.4304 1509.4967 1509.7963 1510.8137 1511.2920 1512.3310 1513.0592 1513.7638 1514.0026 1515.2733 1517.7991 1519.1892 1523.9396 1530.1846 1591.8142 1742.8097 2956.8537 3003.3025 3028.8728 3044.2211 3045.8294 3049.4858 3052.1025 3052.3558 3055.5282 3055.6014 3056.9456 3057.7198 3058.1401 3059.3719 3064.5890 3065.0475 3065.5429 3066.9038 3068.5489 3071.4234 3071.7027 3073.8886 3073.9557 3075.2707 3078.7310 3093.0516 3093.1118 3094.0152 3097.6363 3099.8817 3101.8278 3104.6345 3106.4897 3111.6287 3116.5139 3116.6835 3116.8859 3122.5579 3123.9333 3126.6275 3128.4352 3130.1268 3131.2293 3132.7422 3135.1916 3135.5596 3135.6692 3137.0950 3138.1071 3139.4482 3141.1505 3143.7165 3143.7313 3144.0048 3144.2907 3146.9959 3150.6367 3151.1678 3159.6588 3161.4296 3163.6995 3188.9451 3195.4254 3200.1942 3201.4310 3204.7107 3209.3665 3211.5263 3356.5722 3675.2183 3729.9426 3738.3062 3778.7272 3819.4280 4.3686 4.3966 3.8782 4.6706 4.2180 4.7177 4.6560 4.2801 3.9324 4.5660 3.3047 4.6712 2.7488 4.0306 3.5362 3.3186 3.2125 3.7437 3.5990 3.3256 3.3595 3.4219 2.7217 3.3282 3.0703 3.8407 3.6428 2.9063 3.9063 2.3557 2.9262 3.1806 3.1091 1.6670 1.6386 2.2750 2.4266 1.0609 1.6758 1.8499 1.3871 1.7641 1.2647 1.2909 1.3391 1.8327 1.4838 1.2097 1.3463 1.8962 1.7257 1.7562 1.7704 2.1112 2.6390 2.2682 2.4324 2.3799 2.9582 3.1454 2.1320 2.7347 2.7641 2.5455 2.6967 1.8831 2.7123 2.9150 2.8599 1.7714 3.0438 2.7268 3.0967 3.6009 3.0850 3.0211 3.5223 2.9239 3.2971 3.1785 2.1691 2.3795 2.4840 3.1107 2.2644 2.1763 3.1297 3.0393 3.7835 3.5637 2.6943 1.4453 3.0198 2.7355 3.5856 3.2464 3.2047 3.5916 4.5408 3.5591 2.3403 2.9817 1.2294 4.0366 3.9707 3.5216 3.9476 2.7698 3.4156 3.0009 3.1572 1.3952 2.2621 3.7719 4.6467 3.5939 3.5439 2.7379 2.3649 2.9028 3.0230 3.7653 2.1561 2.5502 1.9237 2.5166 2.5532 2.5832 2.5046 2.2843 2.3195 1.8886 2.1702 2.4506 2.0002 2.1893 2.2482 1.9001 2.1020 2.1217 2.4285 2.0852 2.1903 2.4809 2.3714 1.8021 2.0359 2.8319 1.9948 1.9563 1.9985 3.0138 2.2116 3.6817 2.1552 2.0758 2.8949 3.2387 2.7561 1.5786 2.1359 1.9511 2.3878 2.1564 2.6622 2.1676 2.7270 2.3230 1.9562 1.8842 6.0214 1.9208 2.2434 2.0592 2.4867 2.0916 2.1012 3.5831 2.8650 2.1955 2.0659 2.0325 2.3966 2.0245 2.5514 2.0256 1.9046 1.6785 1.7792 2.0712 2.1887 2.5817 2.3141 2.3971 2.5871 1.9093 1.7817 1.4965 1.5839 1.5971 3.4891 1.6500 1.4348 1.3643 1.4232 1.4455 1.3707 1.3032 1.3111 1.2853 1.4257 1.2384 1.2676 1.6286 1.3736 1.2721 1.5940 1.3017 1.2712 1.2569 1.3018 1.2175 1.2573 1.2859 1.3698 1.2726 1.5655 1.2349 1.3528 1.3026 1.3448 1.3261 1.3306 1.3247 1.3129 1.2557 1.3029 1.2985 1.2565 1.2753 1.2484 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