Gaussian 16 GINC-PAUL26 MR11XIBY Title AS64L-G16RevC.02 2-Nov-2025 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 39 39 246 246 1226 (5D, 7F) def2TZVPP 111 111 C1[X(C6H10B12Br11)] C1[X(C6H10B12Br11)] RB3LYP def2TZVPP FOpt # opt freq=noraman b3lyp/def2tzvpp pop=npa empiricaldispersion=gd3bj scf=(maxconventionalcycles=150,xqc) 1080.7402000000002 -1 1 AuxInfo=1/0/N:6,5,1,4,2,3;16,21,17,18,20,19,23,26,22,25,28,32,31,24,27,30,29,34,36,33,35,37,38/E:;(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)(18,19)(20,21)/CRV:1.3,2.3,5.3;1.5,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.2/rA:39nCC3CCC3C3HHHHHHHHHB5B6B6B6B6B6B6B6BrB6B6BrB6BrBrBr2B6BrBrBrBrBrBrH/rB:s1;s2;s3;s4;s1s5;s3;s2;s1;s1;s4;s4;s5;s6;s3;;s16;s16;s16s18;s16s17s19;s16s17s18;s17s20;s17s21s22;s17;s18s19;s18s21s23s25;s18;s19s20s22s25;s19;s20;s21;s22s23s25s26s28;s22;s23;s25;s26;s28;s32;s31;/rC:-4.1363,-1.3839,-.6716;-3.4483,-.0771,-.3053;-4.1947,1.162,-.7703;-5.5462,1.1915,-.0495;-6.2274,-.1466,-.0617;-5.6031,-1.2829,-.354;-3.6234,2.0576,-.5504;-3.26,-.029,.7618;-3.9882,-1.6152,-1.7294;-3.6872,-2.2045,-.1158;-5.4013,1.525,.9835;-6.1859,1.942,-.5198;-7.2819,-.1692,.1888;-6.1526,-2.2168,-.3544;-4.3428,1.1149,-1.8498;-1.3371,-.0487,-.2954;-.4194,1.3634,-.7834;-.3981,-1.5241,-.4235;-.72,-.7701,1.1704;-.7351,1.0182,.9468;-.2206,-.2079,-1.6301;.8867,1.5147,.4097;1.2043,.7602,-1.183;-1.1998,2.907,-1.6945;.9099,-1.3557,.7675;1.2185,-1.0115,-.9617;-1.1432,-3.2621,-.9179;.7009,.2058,1.613;-1.8786,-1.6351,2.4867;-1.9124,2.1574,2.0165;-.8865,-.4412,-3.4547;1.9005,.0516,.2993;1.613,3.2577,.8884;2.2918,1.6338,-2.542;1.6648,-2.9146,1.6589;2.3235,-2.1741,-2.066;1.2105,.4431,3.4782;3.8141,.1114,.6551;-.958,1.2189,-3.3136; /software/all/Gaussian/g16.C02/bin/g16 /software/all/Gaussian/g16.C02/bin/l1.exe "/work/mr11xiby-G16-17646016/Gau-1840274.inp" -scrdir="/work/mr11xiby-G16-17646016/" Mem=417792MB CPU=0-127 Chk=/home/sc.uni-leipzig.de/mr11xiby/g16/chk/B12Br11_Cyclohexen_Alkyl_ins_Pos1. # opt freq=noraman b3lyp/def2tzvpp pop=npa empiricaldispersion=gd3bj s 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,8=3,13=1,38=5,85=150/2,8 6/7=2,8=2,9=2,10=2,28=1,40=-1/1,7 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,85=150/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1,40=-1/1,7 99/9=1/99 Title Add virtual bond connecting atoms B16 and C2 Dist= 3.99D+00. Add virtual bond connecting atoms B16 and H8 Dist= 4.15D+00. 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 8 16 16 16 16 16 17 17 17 17 17 18 18 18 18 18 19 19 19 19 20 20 20 21 21 21 22 22 22 22 23 23 23 25 25 25 25 26 26 28 28 31 32 2 6 9 10 3 8 16 4 7 15 5 11 12 6 13 14 16 17 18 19 20 21 20 21 22 23 24 19 21 25 26 27 20 25 28 29 22 28 30 23 26 31 23 28 32 33 26 32 34 26 28 32 35 32 36 32 37 39 38 1.5216 1.5042 1.0928 1.0881 1.5195 1.0846 2.1115 1.532 1.0848 1.0906 1.5015 1.0951 1.0925 1.3291 1.0841 1.0836 2.1945 1.7534 1.7535 1.7463 1.7446 1.7474 1.7923 1.796 1.7754 1.7776 1.9549 1.7923 1.7944 1.777 1.7793 1.9545 1.8022 1.7781 1.7797 1.9554 1.7791 1.7793 1.9566 1.7797 1.7786 1.9562 1.7907 1.7877 1.7834 1.948 1.7855 1.7845 1.9475 1.79 1.7879 1.7835 1.948 1.7848 1.9474 1.7856 1.948 1.6676 1.9474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 6 6 9 1 1 1 3 3 2 2 2 4 4 7 3 3 3 5 5 11 4 4 6 1 1 5 2 2 2 2 2 8 8 8 8 8 17 17 18 19 20 16 16 16 20 20 20 21 21 22 23 16 16 16 19 19 19 21 21 25 26 16 16 16 18 18 18 20 20 25 28 16 16 16 17 17 17 19 19 22 28 16 16 16 17 17 17 18 18 23 26 17 17 17 20 20 20 23 23 28 32 17 17 17 21 21 21 22 22 26 32 18 18 18 19 19 19 26 26 28 32 18 18 18 21 21 21 23 23 25 32 19 19 19 20 20 20 22 22 25 32 21 22 22 22 23 23 23 25 26 26 28 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 28 31 32 32 32 32 32 32 32 32 32 32 6 9 10 9 10 10 3 8 16 8 16 4 7 15 7 15 15 5 11 12 11 12 12 6 13 13 5 14 14 17 18 19 20 21 17 18 19 20 21 18 19 20 21 21 22 23 24 21 23 24 22 24 24 24 25 26 27 21 26 27 25 27 27 27 25 28 29 20 28 29 25 29 29 29 22 28 30 19 28 30 22 30 30 30 23 26 31 18 26 31 23 31 31 31 28 32 33 23 32 33 28 33 33 33 26 32 34 22 32 34 26 34 34 34 28 32 35 26 32 35 28 35 35 35 23 32 36 25 32 36 25 36 36 36 22 32 37 25 32 37 25 37 37 37 39 25 26 38 25 28 38 38 28 38 38 109.4125 110.701 109.7616 110.5312 110.1982 106.1963 113.8687 110.6977 117.6938 110.4979 118.7942 107.7612 110.6411 109.5314 110.6924 110.2933 107.9257 112.2862 109.4461 109.099 109.822 110.0575 105.9271 123.4067 117.2571 119.3352 124.1881 115.8833 119.9186 122.1972 121.585 110.5945 110.892 129.3483 125.8356 120.7968 84.7815 87.3566 158.2276 112.1494 112.4174 112.4458 112.1931 112.2775 105.4616 105.5064 123.8254 107.8234 108.2147 122.1183 108.056 121.0144 122.6561 121.8562 105.3916 105.4381 124.2303 107.8879 108.1163 122.0437 107.9598 121.3228 122.3047 121.7379 105.6535 105.3319 122.5742 107.9758 107.9688 121.2619 107.8403 121.1638 123.3641 123.2439 105.6795 105.4192 122.528 108.0245 107.8932 121.4381 107.8628 120.9962 123.4398 123.145 105.6708 105.7255 120.3826 108.2861 107.9185 120.4242 108.0167 120.3977 124.8714 124.8948 108.2724 107.8621 121.0417 108.2171 107.9334 121.023 107.9787 121.9671 121.8983 122.4996 108.4266 107.7174 120.9815 108.096 107.7606 121.0513 108.0108 122.0526 121.8136 122.6793 108.2816 107.9171 121.0703 108.2721 107.9809 121.005 108.0023 121.9488 121.8577 122.4365 108.4314 107.762 121.0039 108.0883 107.793 121.0479 108.0111 121.7762 122.0623 122.6443 108.4811 107.8194 120.919 108.4209 107.824 120.9327 107.9965 121.88 121.9093 122.6278 79.4525 108.3826 108.3684 121.476 108.3444 108.349 121.5323 121.4693 108.3322 121.5257 121.5389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 9 9 9 10 10 10 2 2 9 9 10 10 1 1 1 8 8 8 16 16 16 1 1 1 1 1 3 3 3 3 3 2 2 2 7 7 7 15 15 15 3 3 11 11 12 12 4 4 13 13 2 2 2 8 8 8 18 18 18 19 19 19 2 2 2 8 8 8 17 17 17 20 20 20 2 2 2 8 8 8 17 17 17 21 21 21 2 2 2 8 8 8 18 18 18 21 21 21 2 2 2 8 8 8 19 19 19 20 20 20 21 21 21 23 23 23 24 24 24 20 20 20 22 22 22 24 24 24 16 16 16 21 21 21 24 24 24 16 16 16 20 20 20 24 24 24 21 21 21 26 26 26 27 27 27 19 19 19 25 25 25 27 27 27 16 16 16 21 21 21 27 27 27 16 16 16 19 19 19 27 27 27 18 18 18 25 25 25 29 29 29 16 16 16 20 20 20 29 29 29 16 16 16 18 18 18 29 29 29 16 16 16 19 19 19 30 30 30 16 16 16 17 17 17 30 30 30 16 16 16 18 18 18 31 31 31 16 16 16 17 17 17 31 31 31 16 17 18 23 26 20 20 20 28 28 28 33 33 33 17 17 17 23 23 23 33 33 33 17 17 17 20 20 20 33 33 33 17 17 17 22 22 22 34 34 34 17 17 17 21 21 21 34 34 34 19 19 19 28 28 28 35 35 35 18 18 18 26 26 26 35 35 35 18 18 18 19 19 19 35 35 35 18 18 18 21 21 21 36 36 36 19 19 19 20 20 20 37 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 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 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 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 16 16 16 16 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 22 22 22 22 22 22 22 22 22 28 28 28 28 28 28 28 28 28 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 31 31 31 31 31 23 23 23 23 23 23 23 23 23 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 26 26 26 26 26 26 26 26 26 32 32 32 32 32 32 32 32 32 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 3 8 16 3 8 16 3 8 16 5 14 5 14 5 14 4 7 15 4 7 15 4 7 15 17 18 19 20 21 17 18 19 20 21 5 11 12 5 11 12 5 11 12 6 13 6 13 6 13 1 14 1 14 22 23 24 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 25 26 27 25 28 29 25 28 29 25 28 29 25 28 29 22 28 30 22 28 30 22 28 30 22 28 30 23 26 31 23 26 31 23 26 31 23 26 31 19 28 30 19 28 30 19 28 30 18 26 31 18 26 31 18 26 31 28 32 33 28 32 33 28 32 33 26 32 34 26 32 34 26 32 34 20 28 29 20 28 29 20 28 29 17 23 31 17 23 31 17 23 31 28 32 35 28 32 35 28 32 35 23 32 36 23 32 36 23 32 36 17 22 30 17 22 30 17 22 30 26 32 35 26 32 35 26 32 35 22 32 37 22 32 37 22 32 37 23 32 33 23 32 33 23 32 33 25 32 37 25 32 37 25 32 37 22 32 34 22 32 34 22 32 34 25 32 36 25 32 36 25 32 36 39 39 39 39 39 21 26 34 21 26 34 21 26 34 19 25 37 19 25 37 19 25 37 25 26 38 25 26 38 25 26 38 18 25 36 18 25 36 18 25 36 25 28 38 25 28 38 25 28 38 21 23 36 21 23 36 21 23 36 20 22 37 20 22 37 20 22 37 22 23 38 22 23 38 22 23 38 22 28 38 22 28 38 22 28 38 23 26 38 23 26 38 23 26 38 -45.5807 79.6257 168.6169 76.4714 -158.3222 -69.3311 -166.6179 -41.4115 47.5797 12.5142 -166.3288 -109.6396 71.5174 133.2862 -45.5568 63.214 -175.6448 -56.7892 -62.0985 59.0427 177.8983 -151.3883 -30.2471 88.6085 144.9871 -10.5405 -79.1212 -146.1371 66.967 0.8959 -154.6318 136.7875 69.7716 -77.1243 -45.5537 76.6781 -167.8404 -166.6629 -44.431 71.0504 73.9669 -163.8013 -48.3199 15.8327 -164.531 -106.1856 73.4508 137.5742 -42.7894 1.7414 -179.4596 -177.8878 0.9112 137.1389 -159.7936 -12.0964 102.1209 165.1884 -47.1143 -65.2571 -2.1895 145.5077 1.9522 65.0197 -147.2831 -137.0764 159.9758 11.9862 -102.9351 -165.8829 46.1276 65.1631 2.2153 -145.7742 -2.091 -65.0388 146.9717 154.8817 -142.255 5.9247 168.5567 -128.5801 19.5997 -64.6965 -1.8332 146.3465 2.6541 65.5173 -146.3029 -155.3351 141.8029 -6.2569 -172.7996 124.3385 -23.7214 64.824 1.962 -146.0978 -2.4913 -65.3533 146.5869 148.9348 -148.2348 0.4155 155.4381 -141.7315 6.9188 -65.4014 -2.571 146.0793 2.3988 65.2291 -146.1205 0.3798 63.3554 -146.096 -62.7784 0.1973 150.7458 147.6112 -149.4132 1.1354 -0.5056 -63.6914 143.7932 62.7141 -0.4717 -152.9871 -148.1699 148.6442 -3.8712 -1.2563 62.2079 -149.2733 -63.0702 0.394 148.9129 148.431 -148.1048 0.4141 1.2599 -62.1933 149.2713 63.065 -0.3882 -148.9237 -147.2287 149.3181 0.7826 -0.2008 -63.1616 146.2518 62.9055 -0.0553 -150.642 -148.0312 149.008 -1.5787 0.437 63.5245 -143.8729 -62.7048 0.3827 152.9853 148.5458 -148.3667 4.2359 1.3494 -62.1209 149.3472 63.1635 -0.3068 -148.8387 -148.4594 148.0703 -0.4616 -1.331 62.1112 -149.312 -63.1724 0.2697 148.8465 147.6505 -148.9074 -0.3306 -0.1112 -63.1124 146.5414 62.9604 -0.0408 -150.3869 -146.6032 150.3957 0.0495 -1.6449 61.763 -149.7025 -63.3626 0.0452 148.5797 147.0018 -149.5903 -1.0558 0.9616 -62.4 149.0952 63.1811 -0.1806 -148.6854 -146.9478 149.6906 1.1858 1.5559 -61.8048 149.5866 63.3811 0.0205 -148.5881 -147.1654 149.474 0.8653 -1.0241 62.3286 -149.1371 -63.2819 0.0708 148.605 146.7863 -149.861 -1.3267 -1.3112 61.9268 -149.3536 -63.5478 -0.3097 148.4099 145.3842 -151.3778 -2.6582 1.4223 -61.8347 149.4657 63.6224 0.3654 -148.3342 -145.403 151.34 2.6404 83.904 13.9036 153.9328 -58.3006 -133.7263 -0.1529 -63.4494 147.503 63.1583 -0.1382 -149.1858 -147.82 148.8834 -0.1641 0.1893 63.4929 -147.577 -63.0758 0.2278 149.1579 147.8768 -148.8197 0.1105 -63.9882 -0.169 147.9655 0.0074 63.8266 -148.0389 148.052 -148.1288 0.0057 0.0453 -63.1752 147.7301 63.2165 -0.0041 -149.0988 -147.6468 149.1326 0.0379 64.1416 0.4331 -147.786 0.121 -63.5875 148.1934 -147.9761 148.3153 0.0962 0.1402 63.5006 -147.5116 -63.2155 0.1449 149.1327 147.835 -148.8046 0.1832 -0.2102 -63.5519 147.529 63.1114 -0.2304 -149.1495 -147.905 148.7532 -0.1659 63.971 0.1161 -147.9802 -0.0328 -63.8876 148.016 -148.02 148.1252 0.0289 -64.0871 -0.3826 147.7973 -0.1236 63.5809 -148.2392 147.9658 -148.3297 -0.1498 63.9572 0.3487 -147.8262 -0.3117 -63.9202 147.905 -148.195 148.1965 0.0217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 1403 A 1226 A 2342 1403 13128.5622565101 39 1.00e+00 60 F Berny optimization. local minimum Step number 30 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00481 0.00603 0.00749 0.01281 0.01341 0.01796 0.01875 0.01988 0.02234 0.02542 0.02622 0.02967 0.03121 0.03166 0.03239 0.03278 0.03337 0.03463 0.03663 0.03845 0.03873 0.03988 0.04162 0.04220 0.04228 0.04257 0.04373 0.04415 0.04437 0.04491 0.04528 0.04589 0.04608 0.04669 0.04769 0.04850 0.04920 0.05000 0.05134 0.05195 0.05381 0.05471 0.05665 0.05798 0.05863 0.05944 0.06007 0.06154 0.06866 0.07625 0.08002 0.08467 0.08697 0.09230 0.09702 0.10059 0.10073 0.10225 0.10446 0.10502 0.10658 0.10939 0.11419 0.11587 0.11863 0.12231 0.12684 0.13639 0.13911 0.14416 0.14499 0.14526 0.14608 0.14821 0.15041 0.15088 0.15199 0.15712 0.15749 0.15788 0.15860 0.15960 0.16000 0.16068 0.16092 0.16093 0.16113 0.16121 0.16233 0.17523 0.21001 0.21784 0.23552 0.24715 0.26889 0.28473 0.29340 0.31154 0.31497 0.32451 0.34250 0.34507 0.34575 0.34801 0.35431 0.35500 0.35561 0.38464 0.57281 0.93015 -4.69420057e-08 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 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 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 2.90309 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3.33490 3.69768 3.36905 3.37315 3.36422 3.68313 3.38454 3.68737 3.37519 3.68241 3.57804 3.68190 1.97668 1.93857 1.91075 1.90605 1.89427 1.83140 1.90287 1.84898 2.01465 1.84075 2.03836 1.93970 1.93478 1.91492 1.89686 1.89801 1.87814 1.95211 1.90852 1.91869 1.91978 1.91648 1.84525 2.13449 2.05639 2.09228 2.16762 2.03138 2.08398 2.20568 2.19039 2.07788 2.06041 2.27071 2.31810 2.13420 1.59237 1.66922 2.77454 1.80364 1.80548 1.84763 1.81751 1.82379 1.96711 1.96129 2.12204 1.91893 1.93903 2.25434 1.93177 1.98159 2.11752 1.95432 1.89716 1.91184 2.18346 1.86037 1.87967 2.17352 1.86611 2.14797 2.07275 2.04463 1.92129 1.91529 2.08592 1.89435 1.89395 2.11733 1.88658 2.11986 2.12486 2.12281 1.91884 1.91091 2.09419 1.85314 1.85139 2.13653 1.88024 2.15174 2.10887 2.13621 1.94099 1.94773 2.05818 1.89726 1.87904 2.00128 1.90630 2.22970 2.03825 2.19353 1.84762 1.85847 2.11521 1.88202 1.88510 2.11594 1.87577 2.11226 2.16397 2.15761 1.85540 1.85803 2.13543 1.85879 1.87729 2.12456 1.90224 2.12843 2.12716 2.14775 1.88777 1.89725 2.12007 1.88417 1.89182 2.12680 1.88957 2.11967 2.12408 2.11607 1.89187 1.88632 2.12399 1.85363 1.87308 2.12286 1.87458 2.10688 2.15559 2.13886 1.88722 1.88238 2.12809 1.88066 1.89334 2.11643 1.88251 2.11701 2.13425 2.12531 1.39059 1.88103 1.88198 2.12020 1.87700 1.88276 2.11587 2.13724 1.88242 2.12571 2.13422 -0.72857 1.24488 -3.06348 1.42381 -2.88593 -0.91110 -2.84501 -0.87156 1.10327 0.18920 -2.93028 -1.98097 1.18273 2.31489 -0.80459 1.07024 -3.10141 -1.02947 -0.90861 1.20293 -3.00832 -2.89032 -0.77878 1.29315 2.28198 -0.35932 -1.59793 -2.79421 0.95753 0.01084 -2.63045 2.41412 1.21784 -1.31361 -0.83952 1.29136 -2.97332 -2.97321 -0.84232 1.17618 1.27017 -2.88214 -0.86363 0.27945 -2.85631 -1.84497 1.30246 2.41450 -0.72125 0.05088 -3.11344 -3.09666 0.02220 2.43073 -2.69154 -0.30521 1.76412 2.92505 -0.97182 -1.12385 0.03707 2.42339 -0.06119 1.09974 -2.79713 -2.47129 2.70285 0.13239 -1.84368 -2.95273 0.76000 1.07847 -0.03058 -2.60104 0.03213 -1.07692 2.63581 2.66659 -2.49580 0.07846 2.86520 -2.29719 0.27707 -1.06597 0.05482 2.62909 -0.02350 1.09729 -2.61163 -2.64657 2.52610 -0.08069 -3.00947 2.16320 -0.44359 1.07685 -0.03367 -2.64045 0.02525 -1.08527 2.59113 2.57089 -2.59045 0.14787 2.82012 -2.34121 0.39710 -1.09274 0.02911 2.76743 -0.02117 1.10068 -2.44419 0.03679 1.13723 -2.57144 -1.11908 -0.01864 2.55587 2.61139 -2.57135 0.00316 -0.03290 -1.16482 2.58657 1.12966 -0.00226 -2.53406 -2.70299 2.44828 -0.08353 0.04348 1.14259 -2.54585 -1.11427 -0.01517 2.57958 2.78061 -2.40347 0.19127 -0.02944 -1.14388 2.53248 1.13465 0.02022 -2.58661 -2.48988 2.67887 0.07204 0.00773 -1.10309 2.59129 1.10932 -0.00150 -2.59030 -2.67413 2.49823 -0.09057 0.01494 1.13366 -2.51623 -1.08290 0.03583 2.66912 2.70518 -2.45928 0.17401 -0.01904 -1.13162 2.56623 1.09313 -0.01945 -2.60479 -2.66209 2.50851 -0.07683 0.01446 1.11384 -2.54995 -1.09318 0.00620 2.62559 2.63589 -2.54792 0.07147 -0.02707 -1.11434 2.57533 1.08904 0.00177 -2.59175 -2.60967 2.58624 -0.00728 0.01015 1.12509 -2.57107 -1.11683 -0.00189 2.58513 2.58380 -2.58445 0.00258 -0.03161 -1.14008 2.55156 1.10469 -0.00378 -2.59532 -2.59177 2.58295 -0.00860 -0.02053 -1.11430 2.52626 1.09278 -0.00098 -2.64361 -2.58079 2.60863 -0.03400 0.02265 1.12690 -2.56501 -1.09445 0.00981 2.60108 2.61410 -2.56483 0.02644 0.00925 1.11623 -2.54432 -1.14604 -0.03906 2.58358 2.44121 -2.73499 -0.11236 -0.02362 -1.11771 2.57114 1.11285 0.01875 -2.57558 -2.72418 2.46491 -0.12942 1.26428 0.06174 2.56302 -1.11932 -2.34320 0.00687 -1.09257 2.55883 1.10928 0.00984 -2.62194 -2.54142 2.64233 0.01055 -0.00660 1.09747 -2.59402 -1.10640 -0.00233 2.58937 2.56310 -2.61601 -0.02431 -1.07737 0.02643 2.60545 -0.00018 1.10363 -2.60054 2.62777 -2.55161 0.02741 0.00852 -1.09911 2.57963 1.09417 -0.01345 -2.61789 -2.55679 2.61877 0.01433 1.09305 -0.01332 -2.60356 0.02614 -1.08023 2.61271 -2.58801 2.58880 -0.00144 0.00795 1.12345 -2.57389 -1.10358 0.01192 2.59776 2.59192 -2.57576 0.01008 -0.00206 -1.11937 2.57871 1.11139 -0.00592 -2.59102 -2.58580 2.58008 -0.00502 1.10652 -0.00447 -2.58274 0.00127 -1.10972 2.59520 -2.58981 2.58238 0.00411 -1.10909 -0.00853 2.59723 -0.02806 1.07250 -2.60493 2.56012 -2.62251 -0.01676 1.10498 0.00759 -2.59500 0.00233 -1.09507 2.58553 -2.58560 2.60019 -0.00240 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001390 0.000130 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.176738e-08 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 8 16 16 16 16 16 17 17 17 17 17 18 18 18 18 18 19 19 19 19 20 20 20 21 21 21 22 22 22 22 23 23 23 25 25 25 25 26 26 28 28 31 32 2 6 9 10 3 8 16 4 7 15 5 11 12 6 13 14 16 17 18 19 20 21 20 21 22 23 24 19 21 25 26 27 20 25 28 29 22 28 30 23 26 31 23 28 32 33 26 32 34 26 28 32 35 32 36 32 37 39 38 1.5363 1.5008 1.0942 1.0884 1.5355 1.0947 1.614 1.5287 1.0861 1.094 1.5003 1.0964 1.0948 1.329 1.0851 1.0855 2.1431 1.7902 1.8151 1.7918 1.8028 1.7922 1.7386 1.7325 1.7504 1.7698 2.0308 1.778 1.7479 1.79 1.7933 1.9627 1.7782 1.7827 1.789 1.9569 1.7967 1.7835 1.9605 1.7924 1.7717 2.0021 1.7831 1.7768 1.7835 1.9533 1.7653 1.7648 1.9567 1.7828 1.785 1.7803 1.949 1.791 1.9513 1.7861 1.9487 1.8926 1.9484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 6 6 9 1 1 1 3 3 2 2 2 4 4 7 3 3 3 5 5 11 4 4 6 1 1 5 2 2 2 2 2 8 8 8 8 8 17 17 18 19 20 16 16 16 20 20 20 21 21 22 23 16 16 16 19 19 19 21 21 25 26 16 16 16 18 18 18 20 20 25 28 16 16 16 17 17 17 19 19 22 28 16 16 16 17 17 17 18 18 23 26 17 17 17 20 20 20 23 23 28 32 17 17 17 21 21 21 22 22 26 32 18 18 18 19 19 19 26 26 28 32 18 18 18 21 21 21 23 23 25 32 19 19 19 20 20 20 22 22 25 32 21 22 22 22 23 23 23 25 26 26 28 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 28 31 32 32 32 32 32 32 32 32 32 32 6 9 10 9 10 10 3 8 16 8 16 4 7 15 7 15 15 5 11 12 11 12 12 6 13 13 5 14 14 17 18 19 20 21 17 18 19 20 21 18 19 20 21 21 22 23 24 21 23 24 22 24 24 24 25 26 27 21 26 27 25 27 27 27 25 28 29 20 28 29 25 29 29 29 22 28 30 19 28 30 22 30 30 30 23 26 31 18 26 31 23 31 31 31 28 32 33 23 32 33 28 33 33 33 26 32 34 22 32 34 26 34 34 34 28 32 35 26 32 35 28 35 35 35 23 32 36 25 32 36 25 36 36 36 22 32 37 25 32 37 25 37 37 37 39 25 26 38 25 28 38 38 28 38 38 113.2551 111.0713 109.4764 109.2118 108.5338 104.9305 109.0243 105.9374 115.4329 105.467 116.7928 111.1349 110.856 109.7159 108.6839 108.7487 107.6077 111.8466 109.3482 109.9333 109.9968 109.8074 105.7252 122.2955 117.8249 119.8787 124.1977 116.3854 119.405 126.3788 125.4972 119.0519 118.0549 130.1015 132.8278 122.2724 91.2321 95.6445 158.9666 103.3395 103.4485 105.861 104.1362 104.4951 112.7065 112.375 121.5809 109.9476 111.098 129.1615 110.6835 113.5367 121.3269 111.9772 108.7013 109.5413 125.1042 106.5944 107.6985 124.5354 106.9204 123.0659 118.7593 117.1441 110.0792 109.7341 119.5161 108.5348 108.5118 121.3151 108.0914 121.4609 121.7463 121.6317 109.9407 109.485 119.9907 106.176 106.0745 122.4172 107.7302 123.285 120.8285 122.3955 111.2114 111.596 117.9222 108.7053 107.6621 114.6593 109.2231 127.7557 116.7818 125.6843 105.8599 106.4813 121.1946 107.8326 108.0093 121.2353 107.4712 121.0233 123.9875 123.6199 106.3053 106.4594 122.3523 106.5001 107.5622 121.7272 108.9904 121.9521 121.8757 123.0555 108.159 108.7047 121.4715 107.9559 108.3952 121.8561 108.2635 121.4471 121.7031 121.2402 108.3968 108.0799 121.6967 106.2068 107.3206 121.6297 107.4071 120.7131 123.5064 122.5459 108.1332 107.8567 121.9281 107.7565 108.4833 121.2596 107.8622 121.2936 122.2834 121.7694 79.681 107.7738 107.8271 121.4809 107.5423 107.8722 121.2301 122.4558 107.8508 121.7941 122.2858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 6 6 6 9 9 9 10 10 10 2 2 9 9 10 10 1 1 1 8 8 8 16 16 16 1 1 1 1 1 3 3 3 3 3 2 2 2 7 7 7 15 15 15 3 3 11 11 12 12 4 4 13 13 2 2 2 8 8 8 18 18 18 19 19 19 2 2 2 8 8 8 17 17 17 20 20 20 2 2 2 8 8 8 17 17 17 21 21 21 2 2 2 8 8 8 18 18 18 21 21 21 2 2 2 8 8 8 19 19 19 20 20 20 21 21 21 23 23 23 24 24 24 20 20 20 22 22 22 24 24 24 16 16 16 21 21 21 24 24 24 16 16 16 20 20 20 24 24 24 21 21 21 26 26 26 27 27 27 19 19 19 25 25 25 27 27 27 16 16 16 21 21 21 27 27 27 16 16 16 19 19 19 27 27 27 18 18 18 25 25 25 29 29 29 16 16 16 20 20 20 29 29 29 16 16 16 18 18 18 29 29 29 16 16 16 19 19 19 30 30 30 16 16 16 17 17 17 30 30 30 16 16 16 18 18 18 31 31 31 16 16 16 17 17 17 31 31 31 16 17 18 23 26 20 20 20 28 28 28 33 33 33 17 17 17 23 23 23 33 33 33 17 17 17 20 20 20 33 33 33 17 17 17 22 22 22 34 34 34 17 17 17 21 21 21 34 34 34 19 19 19 28 28 28 35 35 35 18 18 18 26 26 26 35 35 35 18 18 18 19 19 19 35 35 35 18 18 18 21 21 21 36 36 36 19 19 19 20 20 20 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 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 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 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 16 16 16 16 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 22 22 22 22 22 22 22 22 22 28 28 28 28 28 28 28 28 28 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 31 31 31 31 31 23 23 23 23 23 23 23 23 23 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 26 26 26 26 26 26 26 26 26 32 32 32 32 32 32 32 32 32 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 3 8 16 3 8 16 3 8 16 5 14 5 14 5 14 4 7 15 4 7 15 4 7 15 17 18 19 20 21 17 18 19 20 21 5 11 12 5 11 12 5 11 12 6 13 6 13 6 13 1 14 1 14 22 23 24 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 25 26 27 25 28 29 25 28 29 25 28 29 25 28 29 22 28 30 22 28 30 22 28 30 22 28 30 23 26 31 23 26 31 23 26 31 23 26 31 19 28 30 19 28 30 19 28 30 18 26 31 18 26 31 18 26 31 28 32 33 28 32 33 28 32 33 26 32 34 26 32 34 26 32 34 20 28 29 20 28 29 20 28 29 17 23 31 17 23 31 17 23 31 28 32 35 28 32 35 28 32 35 23 32 36 23 32 36 23 32 36 17 22 30 17 22 30 17 22 30 26 32 35 26 32 35 26 32 35 22 32 37 22 32 37 22 32 37 23 32 33 23 32 33 23 32 33 25 32 37 25 32 37 25 32 37 22 32 34 22 32 34 22 32 34 25 32 36 25 32 36 25 32 36 39 39 39 39 39 21 26 34 21 26 34 21 26 34 19 25 37 19 25 37 19 25 37 25 26 38 25 26 38 25 26 38 18 25 36 18 25 36 18 25 36 25 28 38 25 28 38 25 28 38 21 23 36 21 23 36 21 23 36 20 22 37 20 22 37 20 22 37 22 23 38 22 23 38 22 23 38 22 28 38 22 28 38 22 28 38 23 26 38 23 26 38 23 26 -41.742 71.3264 -175.526 81.5839 -165.3477 -52.2001 -163.0038 -49.9354 63.2122 10.8344 -167.8978 -113.509 67.7588 132.6255 -46.1067 61.3251 -177.6904 -58.979 -52.0515 68.933 -172.3556 -165.595 -44.6105 74.1009 130.7334 -20.5984 -91.563 -160.1062 54.8494 0.6054 -150.7263 138.309 69.7658 -75.2786 -48.1096 73.9808 -170.3679 -170.3624 -48.272 67.3794 72.7653 -165.1443 -49.493 16.0153 -163.6496 -105.7027 74.6324 138.3455 -41.3194 2.9189 -178.3847 -177.4229 1.2735 139.2713 -154.2124 -17.4825 101.0753 167.5917 -55.6784 -64.3948 2.1216 138.8515 -3.5085 63.0078 -160.2623 -141.5952 154.8611 7.59 -105.6383 -169.182 43.5469 61.7926 -1.7511 -149.0222 1.8405 -61.7033 151.0256 152.7818 -143.0042 4.4933 164.1565 -131.6294 15.8681 -61.073 3.1411 150.6385 -1.3459 62.8682 -149.6343 -151.6393 144.7338 -4.6242 -172.4368 123.9363 -25.4217 61.6991 -1.9278 -151.2858 1.4466 -62.1804 148.4617 147.3051 -148.4173 8.4798 161.6041 -134.1182 22.7788 -62.6095 1.6682 158.5653 -1.2121 63.0656 -140.0374 2.1074 65.1562 -147.335 -64.1203 -1.0715 146.4373 149.6185 -147.3327 0.1761 -1.8843 -66.7381 148.1987 64.7245 -0.1294 -145.1925 -154.8662 140.28 -4.7832 2.496 65.4689 -145.8661 -63.8401 -0.8673 147.7977 159.3164 -137.7108 10.9543 -1.6846 -65.5375 145.099 65.0131 1.1602 -148.2033 -142.6578 153.4893 4.1258 0.4432 -63.1995 148.4709 63.5605 -0.0822 -148.4117 -153.2183 143.1389 -5.1906 0.8551 64.9542 -144.1647 -62.048 2.0512 152.9322 154.9985 -140.9023 9.9787 -1.091 -64.8365 147.0357 62.6326 -1.1129 -149.2407 -152.5324 143.7221 -4.4057 0.829 63.8194 -146.0999 -62.6372 0.3532 150.4339 151.0228 -145.9868 4.0939 -1.5507 -63.8464 147.5586 62.3954 0.0998 -148.4952 -149.5229 148.1815 -0.4135 0.5802 64.4628 -147.3118 -63.9886 -0.106 148.1194 148.0394 -148.0781 0.1473 -1.8082 -65.3221 146.1937 63.2934 -0.2205 -148.7047 -148.4969 147.9892 -0.495 -1.1772 -63.845 144.7449 62.6114 -0.0564 -151.4666 -147.8712 149.461 -1.9492 1.2965 64.5681 -146.9653 -62.7058 0.5658 149.0324 149.7767 -146.9517 1.5149 0.5289 63.9555 -145.7813 -65.6636 -2.2371 148.0262 139.8655 -156.7079 -6.4447 -1.354 -64.0428 147.3162 63.7617 1.073 -147.568 -156.0863 141.2249 -7.4161 72.4336 3.5354 146.8442 -64.1336 -134.2572 0.3948 -62.5979 146.6117 63.5579 0.5653 -150.2251 -145.6137 151.3936 0.6032 -0.3827 62.8786 -148.6275 -63.3948 -0.1335 148.3604 146.8548 -149.8839 -1.3899 -61.7289 1.5118 149.2783 -0.0087 63.232 -149.0015 150.5613 -146.1981 1.5684 0.4864 -62.9771 147.8004 62.6907 -0.7729 -149.9953 -146.4923 150.0441 0.8217 62.6261 -0.7624 -149.1761 1.4979 -61.8907 149.6957 -148.2792 148.3322 -0.0814 0.457 64.3711 -147.4728 -63.229 0.6851 148.8411 148.5068 -147.5791 0.577 -0.1175 -64.1357 147.7491 63.6778 -0.3404 -148.4556 -148.1555 147.8263 -0.2889 63.3968 -0.2574 -147.9788 0.0706 -63.5836 148.695 -148.388 147.9579 0.2365 -63.5444 -0.4894 148.811 -1.6049 61.4502 -149.2494 146.6836 -150.2614 -0.9609 63.3117 0.4374 -148.6797 0.1303 -62.744 148.1389 -148.1438 148.982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1080.7402000000002 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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 C C C C C C H H H H H H H H H B B B B B B B B Br B B Br B Br Br Br B Br Br Br Br Br Br H -0.079886 0.145160 -0.122792 -0.130681 -0.144015 -0.227972 0.056530 0.046427 0.065526 0.072192 0.066232 0.045666 0.081446 0.080463 0.045413 0.252288 0.388625 0.166836 0.018266 -0.104316 -0.377774 -0.142563 0.062901 0.125600 0.070838 -0.087445 -0.188574 -0.061921 -0.186909 -0.180657 -0.048745 0.169055 -0.153558 -0.163571 -0.163282 -0.160846 -0.161107 -0.166234 0.093385 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5193 -5.4837 1.1745 7.8684 -345.6751 -333.8286 -343.5384 10.2775 -1.6967 -0.8068 -4.6610 7.1854 -2.5244 10.2775 -1.6967 -0.8068 193.4403 -78.6884 16.0459 23.4334 -28.0803 -2.1773 42.0959 -19.8922 3.5327 -0.7406 -11170.9004 -7130.4798 -7023.6914 114.4986 47.8729 183.7371 -18.1041 -21.2289 -41.1728 -2984.6253 -2970.3296 -2360.9074 10.4270 -17.0262 36.9965 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -28849.9493922 1.411E-9 1.341E-5 -5.2807832,1.8684856,3.4122975,-4.047419,4.9576578,-4.4611109 C01 [X(C6H10B12Br11)] -1.8650584 1.3745402 -2.05315 0.000023922 0.000011689 0.000009622 -0.000003299 -0.000005317 -0.000002239 0.000017110 -0.000005602 -0.000000689 -0.000007780 0.000005204 0.000000336 0.000008409 0.000002883 0.000001985 -0.000011569 -0.000014199 -0.000007253 -0.000001164 0.000000020 0.000003669 0.000001416 -0.000003237 -0.000004464 -0.000006456 0.000001468 -0.000002690 -0.000005321 0.000002188 -0.000004724 -0.000003525 0.000000027 0.000004357 0.000002914 -0.000001796 0.000002791 -0.000003695 0.000003605 0.000001980 -0.000003145 0.000007310 0.000001919 -0.000003627 0.000003592 0.000001942 0.000018420 0.000015816 0.000025896 -0.000028774 0.000058026 0.000000504 -0.000017929 -0.000036198 -0.000009100 0.000005391 0.000022969 -0.000042095 0.000005359 -0.000036457 -0.000028143 0.000003414 -0.000010540 0.000042133 0.000003105 -0.000025101 -0.000008307 0.000011506 0.000002538 -0.000002658 -0.000001668 0.000003166 -0.000004448 -0.000000535 -0.000000640 0.000003804 0.000023543 -0.000009070 -0.000023012 0.000000099 0.000004442 0.000001734 0.000009320 0.000008293 0.000036777 0.000002086 -0.000003754 0.000003275 -0.000000132 -0.000001437 0.000005954 0.000001900 -0.000012338 -0.000011753 -0.000030439 -0.000000223 -0.000005309 -0.000000401 0.000000077 0.000003063 -0.000003830 0.000004142 0.000002281 -0.000002045 -0.000001549 -0.000003207 -0.000007063 0.000001951 -0.000001341 0.000001923 -0.000006546 -0.000003052 0.000001461 -0.000001197 0.000002084 0.000001100 0.000015796 0.000008375 1080.7402000000002 AuxInfo=1/0/N:5,6,4,1,3,2,16,17,20,21,19,18,22,23,28,26,25,32,24,30,31,29,27,33,34,37,36,35,38/E:(9,10)(11,12)(13,14)(15,16)(20,21)(22,23)(24,25)(26,27)/CRV:1.3,2.3,7.6,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.6,19.2/rA:39nCCCCC3C3HHHHHHHHHB6B6B6B6B6B6B6B6Br2B6B6BrB6BrBrBrB6BrBrBrBrBrBrH/rB:s1;s2;s3;s4;s1s5;s3;s2;s1;s1;s4;s4;s5;s6;s3;s2;s16;s16;s16s18;s16s17s19;s16s17s18;s17s20;s17s21s22;s17;s18s19;s18s21s23s25;s18;s19s20s22s25;s19;s20;s21;s22s23s25s26s28;s22;s23;s25;s26;s28;s32;s24;/rC:-3.8993,-1.3392,-.6582;-3.2343,-.0948,-.0506;-3.9447,1.1603,-.578;-5.418,1.172,-.1706;-6.0864,-.1407,-.4551;-5.3969,-1.2504,-.6993;-3.4714,2.061,-.1979;-3.457,-.1278,1.0207;-3.5224,-1.5338,-1.6669;-3.6206,-2.2184,-.0803;-5.4979,1.4098,.8967;-5.9437,1.9771,-.6941;-7.1712,-.1655,-.4632;-5.9286,-2.1693,-.9256;-3.8816,1.1888,-1.6698;-1.6207,-.0853,-.0834;-.5781,1.2507,-.6603;-.5615,-1.5488,-.2592;-.718,-.7429,1.3179;-.7559,1.0151,1.0531;-.4928,-.2826,-1.4622;.8273,1.4973,.3536;1.0001,.6796,-1.2216;-1.3085,2.7395,-1.8327;.8739,-1.348,.7911;1.0156,-1.0667,-.9637;-1.1994,-3.3634,-.6497;.7515,.2367,1.6035;-1.6993,-1.5751,2.7923;-1.7731,2.2519,2.1842;-1.2648,-.3034,-3.3093;1.8295,.0306,.1945;1.5625,3.283,.6469;1.9415,1.5109,-2.7221;1.7292,-2.8751,1.6484;2.0036,-2.2431,-2.1668;1.4526,.5446,3.3954;3.7704,.1027,.3497;-1.4612,1.5294,-2.8804; Gaussian 16 GINC-PAUL26 MR11XIBY Title AS64L-G16RevC.02 111 C1[X(C6H10B12Br11)] RB3LYP def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2TZVPP 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 1080.7402000000002 AuxInfo=1/0/N:5,6,4,1,3,2,16,17,20,21,19,18,22,23,28,26,25,32,24,30,31,29,27,33,34,37,36,35,38/E:(9,10)(11,12)(13,14)(15,16)(20,21)(22,23)(24,25)(26,27)/CRV:1.3,2.3,7.6,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.6,19.2/rA:39nCCCCC3C3HHHHHHHHHB6B6B6B6B6B6B6B6Br2B6B6BrB6BrBrBrB6BrBrBrBrBrBrH/rB:s1;s2;s3;s4;s1s5;s3;s2;s1;s1;s4;s4;s5;s6;s3;s2;s16;s16;s16s18;s16s17s19;s16s17s18;s17s20;s17s21s22;s17;s18s19;s18s21s23s25;s18;s19s20s22s25;s19;s20;s21;s22s23s25s26s28;s22;s23;s25;s26;s28;s32;s24;/rC:-3.8993,-1.3392,-.6582;-3.2343,-.0948,-.0506;-3.9447,1.1603,-.578;-5.418,1.172,-.1706;-6.0864,-.1407,-.4551;-5.3969,-1.2504,-.6993;-3.4714,2.061,-.1979;-3.457,-.1278,1.0207;-3.5224,-1.5338,-1.6669;-3.6206,-2.2184,-.0803;-5.4979,1.4098,.8967;-5.9437,1.9771,-.6941;-7.1712,-.1655,-.4632;-5.9286,-2.1693,-.9256;-3.8816,1.1888,-1.6698;-1.6207,-.0853,-.0834;-.5781,1.2508,-.6603;-.5615,-1.5488,-.2592;-.718,-.7429,1.3179;-.7559,1.0151,1.0531;-.4928,-.2826,-1.4622;.8273,1.4973,.3536;1.0001,.6796,-1.2216;-1.3085,2.7395,-1.8327;.8739,-1.348,.7911;1.0156,-1.0667,-.9637;-1.1994,-3.3634,-.6497;.7515,.2367,1.6035;-1.6993,-1.5751,2.7923;-1.7731,2.2519,2.1842;-1.2648,-.3034,-3.3093;1.8295,.0306,.1945;1.5625,3.283,.6469;1.9415,1.5109,-2.7221;1.7292,-2.8751,1.6484;2.0036,-2.2431,-2.1668;1.4526,.5446,3.3954;3.7704,.1027,.3497;-1.4612,1.5294,-2.8804; Title Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 8 16 16 16 16 16 17 17 17 17 17 18 18 18 18 18 19 19 19 19 20 20 20 21 21 21 22 22 22 22 23 23 23 25 25 25 25 26 26 28 28 31 32 2 6 9 10 3 8 16 4 7 15 5 11 12 6 13 14 16 17 18 19 20 21 20 21 22 23 24 19 21 25 26 27 20 25 28 29 22 28 30 23 26 31 23 28 32 33 26 32 34 26 28 32 35 32 36 32 37 39 38 1.5363 1.5008 1.0942 1.0884 1.5355 1.0947 1.614 1.5287 1.0861 1.094 1.5003 1.0964 1.0948 1.329 1.0851 1.0855 2.1431 1.7902 1.8151 1.7918 1.8028 1.7922 1.7386 1.7325 1.7504 1.7698 2.0308 1.778 1.7479 1.79 1.7933 1.9627 1.7782 1.7827 1.789 1.9569 1.7967 1.7835 1.9605 1.7924 1.7717 2.0021 1.7831 1.7768 1.7835 1.9533 1.7653 1.7648 1.9567 1.7828 1.785 1.7803 1.949 1.791 1.9513 1.7861 1.9487 1.8926 1.9484 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 6 6 9 1 1 1 3 3 2 2 2 4 4 7 3 3 3 5 5 11 4 4 6 1 1 5 2 2 2 2 2 8 8 8 8 8 17 17 18 19 20 16 16 16 20 20 20 21 21 22 23 16 16 16 19 19 19 21 21 25 26 16 16 16 18 18 18 20 20 25 28 16 16 16 17 17 17 19 19 22 28 16 16 16 17 17 17 18 18 23 26 17 17 17 20 20 20 23 23 28 32 17 17 17 21 21 21 22 22 26 32 18 18 18 19 19 19 26 26 28 32 18 18 18 21 21 21 23 23 25 32 19 19 19 20 20 20 22 22 25 32 21 22 22 22 23 23 23 25 26 26 28 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 28 31 32 32 32 32 32 32 32 32 32 32 6 9 10 9 10 10 3 8 16 8 16 4 7 15 7 15 15 5 11 12 11 12 12 6 13 13 5 14 14 17 18 19 20 21 17 18 19 20 21 18 19 20 21 21 22 23 24 21 23 24 22 24 24 24 25 26 27 21 26 27 25 27 27 27 25 28 29 20 28 29 25 29 29 29 22 28 30 19 28 30 22 30 30 30 23 26 31 18 26 31 23 31 31 31 28 32 33 23 32 33 28 33 33 33 26 32 34 22 32 34 26 34 34 34 28 32 35 26 32 35 28 35 35 35 23 32 36 25 32 36 25 36 36 36 22 32 37 25 32 37 25 37 37 37 39 25 26 38 25 28 38 38 28 38 38 113.2551 111.0713 109.4764 109.2118 108.5338 104.9305 109.0243 105.9374 115.4329 105.467 116.7928 111.1349 110.856 109.7159 108.6839 108.7487 107.6077 111.8466 109.3482 109.9333 109.9968 109.8074 105.7252 122.2955 117.8249 119.8787 124.1977 116.3854 119.405 126.3788 125.4972 119.0519 118.0549 130.1015 132.8278 122.2724 91.2321 95.6445 158.9666 103.3395 103.4485 105.861 104.1362 104.4951 112.7065 112.375 121.5809 109.9476 111.098 129.1615 110.6835 113.5367 121.3269 111.9772 108.7013 109.5413 125.1042 106.5944 107.6985 124.5354 106.9204 123.0659 118.7593 117.1441 110.0792 109.7341 119.5161 108.5348 108.5118 121.3151 108.0914 121.4609 121.7463 121.6317 109.9407 109.485 119.9907 106.176 106.0745 122.4172 107.7302 123.285 120.8285 122.3955 111.2114 111.596 117.9222 108.7053 107.6621 114.6593 109.2231 127.7557 116.7818 125.6843 105.8599 106.4813 121.1946 107.8326 108.0093 121.2353 107.4712 121.0233 123.9875 123.6199 106.3053 106.4594 122.3523 106.5001 107.5622 121.7272 108.9904 121.9521 121.8757 123.0555 108.159 108.7047 121.4715 107.9559 108.3952 121.8561 108.2635 121.4471 121.7031 121.2402 108.3968 108.0799 121.6967 106.2068 107.3206 121.6297 107.4071 120.7131 123.5064 122.5459 108.1332 107.8567 121.9281 107.7565 108.4833 121.2596 107.8622 121.2936 122.2834 121.7694 79.681 107.7738 107.8271 121.4809 107.5423 107.8722 121.2301 122.4558 107.8508 121.7941 122.2858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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 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 6 6 6 9 9 9 10 10 10 2 2 9 9 10 10 1 1 1 8 8 8 16 16 16 1 1 1 1 1 3 3 3 3 3 2 2 2 7 7 7 15 15 15 3 3 11 11 12 12 4 4 13 13 2 2 2 8 8 8 18 18 18 19 19 19 2 2 2 8 8 8 17 17 17 20 20 20 2 2 2 8 8 8 17 17 17 21 21 21 2 2 2 8 8 8 18 18 18 21 21 21 2 2 2 8 8 8 19 19 19 20 20 20 21 21 21 23 23 23 24 24 24 20 20 20 22 22 22 24 24 24 16 16 16 21 21 21 24 24 24 16 16 16 20 20 20 24 24 24 21 21 21 26 26 26 27 27 27 19 19 19 25 25 25 27 27 27 16 16 16 21 21 21 27 27 27 16 16 16 19 19 19 27 27 27 18 18 18 25 25 25 29 29 29 16 16 16 20 20 20 29 29 29 16 16 16 18 18 18 29 29 29 16 16 16 19 19 19 30 30 30 16 16 16 17 17 17 30 30 30 16 16 16 18 18 18 31 31 31 16 16 16 17 17 17 31 31 31 16 17 18 23 26 20 20 20 28 28 28 33 33 33 17 17 17 23 23 23 33 33 33 17 17 17 20 20 20 33 33 33 17 17 17 22 22 22 34 34 34 17 17 17 21 21 21 34 34 34 19 19 19 28 28 28 35 35 35 18 18 18 26 26 26 35 35 35 18 18 18 19 19 19 35 35 35 18 18 18 21 21 21 36 36 36 19 19 19 20 20 20 37 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 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 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 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 16 16 16 16 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 22 22 22 22 22 22 22 22 22 28 28 28 28 28 28 28 28 28 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 31 31 31 31 31 23 23 23 23 23 23 23 23 23 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 26 26 26 26 26 26 26 26 26 32 32 32 32 32 32 32 32 32 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 3 8 16 3 8 16 3 8 16 5 14 5 14 5 14 4 7 15 4 7 15 4 7 15 17 18 19 20 21 17 18 19 20 21 5 11 12 5 11 12 5 11 12 6 13 6 13 6 13 1 14 1 14 22 23 24 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 25 26 27 25 28 29 25 28 29 25 28 29 25 28 29 22 28 30 22 28 30 22 28 30 22 28 30 23 26 31 23 26 31 23 26 31 23 26 31 19 28 30 19 28 30 19 28 30 18 26 31 18 26 31 18 26 31 28 32 33 28 32 33 28 32 33 26 32 34 26 32 34 26 32 34 20 28 29 20 28 29 20 28 29 17 23 31 17 23 31 17 23 31 28 32 35 28 32 35 28 32 35 23 32 36 23 32 36 23 32 36 17 22 30 17 22 30 17 22 30 26 32 35 26 32 35 26 32 35 22 32 37 22 32 37 22 32 37 23 32 33 23 32 33 23 32 33 25 32 37 25 32 37 25 32 37 22 32 34 22 32 34 22 32 34 25 32 36 25 32 36 25 32 36 39 39 39 39 39 21 26 34 21 26 34 21 26 34 19 25 37 19 25 37 19 25 37 25 26 38 25 26 38 25 26 38 18 25 36 18 25 36 18 25 36 25 28 38 25 28 38 25 28 38 21 23 36 21 23 36 21 23 36 20 22 37 20 22 37 20 22 37 22 23 38 22 23 38 22 23 38 22 28 38 22 28 38 22 28 38 23 26 38 23 26 38 23 26 38 -41.742 71.3264 -175.526 81.5839 -165.3477 -52.2001 -163.0038 -49.9354 63.2122 10.8344 -167.8978 -113.509 67.7588 132.6255 -46.1067 61.3251 -177.6904 -58.979 -52.0515 68.933 -172.3556 -165.595 -44.6105 74.1009 130.7334 -20.5984 -91.563 -160.1062 54.8494 0.6054 -150.7263 138.309 69.7658 -75.2786 -48.1096 73.9808 -170.3679 -170.3624 -48.272 67.3794 72.7653 -165.1443 -49.493 16.0153 -163.6496 -105.7027 74.6324 138.3455 -41.3194 2.9189 -178.3847 -177.4229 1.2735 139.2713 -154.2124 -17.4825 101.0753 167.5917 -55.6784 -64.3948 2.1216 138.8515 -3.5085 63.0078 -160.2623 -141.5952 154.8611 7.59 -105.6383 -169.182 43.5469 61.7926 -1.7511 -149.0222 1.8405 -61.7033 151.0256 152.7818 -143.0042 4.4933 164.1565 -131.6294 15.8681 -61.073 3.1411 150.6385 -1.3459 62.8682 -149.6343 -151.6393 144.7338 -4.6242 -172.4368 123.9363 -25.4217 61.6991 -1.9278 -151.2858 1.4466 -62.1804 148.4617 147.3051 -148.4173 8.4798 161.6041 -134.1182 22.7788 -62.6095 1.6682 158.5653 -1.2121 63.0656 -140.0374 2.1074 65.1562 -147.335 -64.1203 -1.0715 146.4373 149.6185 -147.3327 0.1761 -1.8843 -66.7381 148.1987 64.7245 -0.1294 -145.1925 -154.8662 140.28 -4.7832 2.496 65.4689 -145.8661 -63.8401 -0.8673 147.7977 159.3164 -137.7108 10.9543 -1.6846 -65.5375 145.099 65.0131 1.1602 -148.2033 -142.6578 153.4893 4.1258 0.4432 -63.1995 148.4709 63.5605 -0.0822 -148.4117 -153.2183 143.1389 -5.1906 0.8551 64.9542 -144.1647 -62.048 2.0512 152.9322 154.9985 -140.9023 9.9787 -1.091 -64.8365 147.0357 62.6326 -1.1129 -149.2407 -152.5324 143.7221 -4.4057 0.829 63.8194 -146.0999 -62.6372 0.3532 150.4339 151.0228 -145.9868 4.0939 -1.5507 -63.8464 147.5586 62.3954 0.0998 -148.4952 -149.5229 148.1815 -0.4135 0.5802 64.4628 -147.3118 -63.9886 -0.106 148.1194 148.0394 -148.0781 0.1473 -1.8082 -65.3221 146.1937 63.2934 -0.2205 -148.7047 -148.4969 147.9892 -0.495 -1.1772 -63.845 144.7449 62.6114 -0.0564 -151.4666 -147.8712 149.461 -1.9492 1.2965 64.5681 -146.9653 -62.7058 0.5658 149.0324 149.7767 -146.9517 1.5149 0.5289 63.9555 -145.7813 -65.6636 -2.2371 148.0262 139.8655 -156.7079 -6.4447 -1.354 -64.0428 147.3162 63.7617 1.073 -147.568 -156.0863 141.2249 -7.4161 72.4336 3.5354 146.8442 -64.1336 -134.2572 0.3948 -62.5979 146.6117 63.5579 0.5653 -150.2251 -145.6137 151.3936 0.6032 -0.3827 62.8786 -148.6275 -63.3948 -0.1335 148.3604 146.8548 -149.8839 -1.3899 -61.7289 1.5118 149.2783 -0.0087 63.232 -149.0015 150.5613 -146.1981 1.5684 0.4864 -62.9771 147.8004 62.6907 -0.7729 -149.9953 -146.4923 150.0441 0.8217 62.6261 -0.7624 -149.1761 1.4979 -61.8907 149.6957 -148.2792 148.3322 -0.0814 0.457 64.3711 -147.4728 -63.229 0.6851 148.8411 148.5068 -147.5791 0.577 -0.1175 -64.1357 147.7491 63.6778 -0.3404 -148.4556 -148.1555 147.8263 -0.2889 63.3968 -0.2574 -147.9788 0.0706 -63.5836 148.695 -148.388 147.9579 0.2365 -63.5444 -0.4894 148.811 -1.6049 61.4502 -149.2494 146.6836 -150.2614 -0.9609 63.3117 0.4374 -148.6797 0.1303 -62.744 148.1389 -148.1438 148.982 -0.1351 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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. 0.00185 0.00263 0.00397 0.00528 0.00760 0.00946 0.01030 0.01168 0.01211 0.01219 0.01310 0.01334 0.01358 0.01405 0.01459 0.01511 0.01531 0.01569 0.01580 0.01614 0.01646 0.01694 0.01743 0.01764 0.01790 0.01809 0.01842 0.01867 0.01962 0.01978 0.02011 0.02067 0.02097 0.02199 0.02268 0.02289 0.02493 0.02523 0.02638 0.02821 0.03240 0.03319 0.03528 0.03610 0.03684 0.03763 0.03791 0.03798 0.03823 0.03886 0.03937 0.04060 0.04199 0.04271 0.04394 0.04560 0.04672 0.05112 0.05939 0.05980 0.06413 0.06581 0.06734 0.06775 0.06877 0.07131 0.07510 0.07706 0.07895 0.08046 0.08197 0.08332 0.08855 0.09217 0.09316 0.10252 0.11208 0.11405 0.12080 0.12717 0.13442 0.16668 0.16969 0.17050 0.17227 0.17330 0.17525 0.17664 0.17787 0.17817 0.17821 0.18417 0.19995 0.23022 0.24137 0.24541 0.25111 0.25898 0.26319 0.29497 0.29777 0.31665 0.32431 0.32573 0.33121 0.34416 0.34750 0.34773 0.34873 0.58080 0.93028 Angle between quadratic step and forces= 50.52 degrees. 1 2 0.00008756 0.00000001 0.00000001 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 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 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 2.90309 2.83606 2.06781 2.05684 2.90177 2.06861 3.05008 2.88876 2.05251 2.06730 2.83508 2.07185 2.06884 2.51151 2.05060 2.05139 4.04989 3.38302 3.42997 3.38610 3.40689 3.38673 3.28556 3.27390 3.30781 3.34436 3.83771 3.35987 3.30297 3.38258 3.38888 3.70891 3.36039 3.36875 3.38081 3.69798 3.39536 3.37035 3.70490 3.38711 3.34794 3.78333 3.36963 3.35771 3.37036 3.69117 3.33599 3.33492 3.69769 3.36898 3.37311 3.36426 3.68314 3.38456 3.68741 3.37518 3.68244 3.57641 3.68188 1.97667 1.93856 1.91072 1.90611 1.89427 1.83138 1.90283 1.84896 2.01468 1.84075 2.03842 1.93967 1.93480 1.91490 1.89689 1.89802 1.87811 1.95209 1.90849 1.91870 1.91981 1.91650 1.84525 2.13446 2.05643 2.09228 2.16766 2.03131 2.08401 2.20573 2.19034 2.07785 2.06045 2.27070 2.31828 2.13406 1.59230 1.66931 2.77449 1.80361 1.80552 1.84762 1.81752 1.82378 1.96710 1.96131 2.12199 1.91895 1.93903 2.25429 1.93179 1.98159 2.11755 1.95437 1.89720 1.91186 2.18348 1.86042 1.87969 2.17355 1.86611 2.14790 2.07274 2.04455 1.92125 1.91522 2.08595 1.89429 1.89389 2.11735 1.88655 2.11989 2.12487 2.12287 1.91883 1.91087 2.09423 1.85312 1.85135 2.13658 1.88025 2.15173 2.10885 2.13620 1.94101 1.94772 2.05813 1.89727 1.87906 2.00118 1.90630 2.22976 2.03823 2.19360 1.84760 1.85845 2.11524 1.88203 1.88512 2.11595 1.87573 2.11226 2.16399 2.15758 1.85538 1.85807 2.13545 1.85878 1.87732 2.12454 1.90224 2.12847 2.12713 2.14772 1.88773 1.89725 2.12008 1.88419 1.89185 2.12679 1.88955 2.11965 2.12412 2.11604 1.89188 1.88635 2.12401 1.85366 1.87310 2.12284 1.87461 2.10684 2.15559 2.13883 1.88728 1.88246 2.12805 1.88071 1.89339 2.11638 1.88255 2.11697 2.13425 2.12528 1.39070 1.88101 1.88194 2.12024 1.87697 1.88273 2.11587 2.13726 1.88235 2.12571 2.13429 -0.72853 1.24488 -3.06351 1.42391 -2.88586 -0.91106 -2.84495 -0.87154 1.10326 0.18910 -2.93037 -1.98111 1.18261 2.31475 -0.80471 1.07033 -3.10128 -1.02938 -0.90847 1.20311 -3.00817 -2.89018 -0.77860 1.29330 2.28173 -0.35951 -1.59808 -2.79438 0.95730 0.01057 -2.63067 2.41395 1.21764 -1.31386 -0.83967 1.29121 -2.97348 -2.97338 -0.84250 1.17599 1.26999 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0.01492 1.13367 -2.51615 -1.08294 0.03580 2.66917 2.70523 -2.45921 0.17416 -0.01904 -1.13161 2.56626 1.09314 -0.01942 -2.60474 -2.66219 2.50842 -0.07689 0.01447 1.11386 -2.54992 -1.09323 0.00616 2.62557 2.63584 -2.54795 0.07145 -0.02707 -1.11433 2.57538 1.08901 0.00174 -2.59173 -2.60967 2.58625 -0.00722 0.01013 1.12509 -2.57108 -1.11681 -0.00185 2.58517 2.58377 -2.58445 0.00257 -0.03156 -1.14009 2.55156 1.10468 -0.00385 -2.59539 -2.59176 2.58290 -0.00864 -0.02055 -1.11431 2.52627 1.09277 -0.00098 -2.64359 -2.58084 2.60859 -0.03402 0.02263 1.12693 -2.56503 -1.09442 0.00987 2.60111 2.61410 -2.56479 0.02644 0.00923 1.11623 -2.54436 -1.14605 -0.03904 2.58354 2.44111 -2.73507 -0.11248 -0.02363 -1.11776 2.57115 1.11285 0.01873 -2.57555 -2.72422 2.46484 -0.12943 1.26420 0.06170 2.56292 -1.11934 -2.34323 0.00689 -1.09254 2.55886 1.10930 0.00987 -2.62192 -2.54144 2.64232 0.01053 -0.00668 1.09744 -2.59404 -1.10645 -0.00233 2.58938 2.56310 -2.61597 -0.02426 -1.07737 0.02639 2.60540 -0.00015 1.10361 -2.60057 2.62779 -2.55164 0.02737 0.00849 -1.09916 2.57960 1.09416 -0.01349 -2.61791 -2.55677 2.61876 0.01434 1.09303 -0.01331 -2.60361 0.02614 -1.08020 2.61268 -2.58796 2.58889 -0.00142 0.00798 1.12349 -2.57389 -1.10355 0.01196 2.59777 2.59193 -2.57574 0.01007 -0.00205 -1.11938 2.57871 1.11139 -0.00594 -2.59104 -2.58580 2.58005 -0.00504 1.10648 -0.00449 -2.58272 0.00123 -1.10974 2.59522 -2.58986 2.58235 0.00413 -1.10906 -0.00854 2.59724 -0.02801 1.07251 -2.60489 2.56011 -2.62256 -0.01677 1.10500 0.00763 -2.59495 0.00227 -1.09509 2.58551 -2.58560 2.60023 -0.00236 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 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-0.03912 2.58355 2.44130 -2.73494 -0.11227 -0.02360 -1.11766 2.57114 1.11291 0.01885 -2.57554 -2.72421 2.46491 -0.12947 1.26428 0.06172 2.56312 -1.11934 -2.34315 0.00685 -1.09258 2.55882 1.10927 0.00985 -2.62194 -2.54142 2.64234 0.01055 -0.00652 1.09752 -2.59398 -1.10638 -0.00234 2.58934 2.56309 -2.61605 -0.02437 -1.07740 0.02643 2.60543 -0.00019 1.10364 -2.60054 2.62774 -2.55162 0.02739 0.00849 -1.09913 2.57956 1.09417 -0.01345 -2.61795 -2.55678 2.61878 0.01428 1.09309 -0.01331 -2.60352 0.02618 -1.08022 2.61275 -2.58801 2.58878 -0.00143 0.00797 1.12345 -2.57384 -1.10357 0.01191 2.59780 2.59194 -2.57577 0.01013 -0.00211 -1.11939 2.57870 1.11137 -0.00591 -2.59100 -2.58581 2.58010 -0.00500 1.10652 -0.00448 -2.58275 0.00129 -1.10971 2.59521 -2.58981 2.58237 0.00410 -1.10911 -0.00853 2.59722 -0.02811 1.07247 -2.60497 2.56009 -2.62251 -0.01677 1.10497 0.00754 -2.59503 0.00237 -1.09506 2.58555 -2.58559 2.60017 -0.00240 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.000909 0.000088 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.824217e-08 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 8 16 16 16 16 16 17 17 17 17 17 18 18 18 18 18 19 19 19 19 20 20 20 21 21 21 22 22 22 22 23 23 23 25 25 25 25 26 26 28 28 31 32 2 6 9 10 3 8 16 4 7 15 5 11 12 6 13 14 16 17 18 19 20 21 20 21 22 23 24 19 21 25 26 27 20 25 28 29 22 28 30 23 26 31 23 28 32 33 26 32 34 26 28 32 35 32 36 32 37 39 38 1.5363 1.5008 1.0942 1.0884 1.5355 1.0947 1.614 1.5287 1.0861 1.094 1.5003 1.0964 1.0948 1.329 1.0851 1.0855 2.1431 1.7902 1.8151 1.7918 1.8028 1.7922 1.7386 1.7325 1.7504 1.7698 2.0308 1.778 1.7479 1.79 1.7933 1.9627 1.7782 1.7827 1.789 1.9569 1.7967 1.7835 1.9605 1.7924 1.7717 2.0021 1.7831 1.7768 1.7835 1.9533 1.7653 1.7648 1.9567 1.7828 1.785 1.7803 1.949 1.791 1.9513 1.7861 1.9487 1.8926 1.9484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 6 6 9 1 1 1 3 3 2 2 2 4 4 7 3 3 3 5 5 11 4 4 6 1 1 5 2 2 2 2 2 8 8 8 8 8 17 17 18 19 20 16 16 16 20 20 20 21 21 22 23 16 16 16 19 19 19 21 21 25 26 16 16 16 18 18 18 20 20 25 28 16 16 16 17 17 17 19 19 22 28 16 16 16 17 17 17 18 18 23 26 17 17 17 20 20 20 23 23 28 32 17 17 17 21 21 21 22 22 26 32 18 18 18 19 19 19 26 26 28 32 18 18 18 21 21 21 23 23 25 32 19 19 19 20 20 20 22 22 25 32 21 22 22 22 23 23 23 25 26 26 28 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 28 31 32 32 32 32 32 32 32 32 32 32 6 9 10 9 10 10 3 8 16 8 16 4 7 15 7 15 15 5 11 12 11 12 12 6 13 13 5 14 14 17 18 19 20 21 17 18 19 20 21 18 19 20 21 21 22 23 24 21 23 24 22 24 24 24 25 26 27 21 26 27 25 27 27 27 25 28 29 20 28 29 25 29 29 29 22 28 30 19 28 30 22 30 30 30 23 26 31 18 26 31 23 31 31 31 28 32 33 23 32 33 28 33 33 33 26 32 34 22 32 34 26 34 34 34 28 32 35 26 32 35 28 35 35 35 23 32 36 25 32 36 25 36 36 36 22 32 37 25 32 37 25 37 37 37 39 25 26 38 25 28 38 38 28 38 38 113.2551 111.0713 109.4764 109.2118 108.5338 104.9305 109.0243 105.9374 115.4329 105.467 116.7928 111.1349 110.856 109.7159 108.6839 108.7487 107.6077 111.8466 109.3482 109.9333 109.9968 109.8074 105.7252 122.2955 117.8249 119.8787 124.1977 116.3854 119.405 126.3788 125.4972 119.0519 118.0549 130.1015 132.8278 122.2724 91.2321 95.6445 158.9666 103.3395 103.4485 105.861 104.1362 104.4951 112.7065 112.375 121.5809 109.9476 111.098 129.1615 110.6835 113.5367 121.3269 111.9772 108.7013 109.5413 125.1042 106.5944 107.6985 124.5354 106.9204 123.0659 118.7593 117.1441 110.0792 109.7341 119.5161 108.5348 108.5118 121.3151 108.0914 121.4609 121.7463 121.6317 109.9407 109.485 119.9907 106.176 106.0745 122.4172 107.7302 123.285 120.8285 122.3955 111.2114 111.596 117.9222 108.7053 107.6621 114.6593 109.2231 127.7557 116.7818 125.6843 105.8599 106.4813 121.1946 107.8326 108.0093 121.2353 107.4712 121.0233 123.9875 123.6199 106.3053 106.4594 122.3523 106.5001 107.5622 121.7272 108.9904 121.9521 121.8757 123.0555 108.159 108.7047 121.4715 107.9559 108.3952 121.8561 108.2635 121.4471 121.7031 121.2402 108.3968 108.0799 121.6967 106.2068 107.3206 121.6297 107.4071 120.7131 123.5064 122.5459 108.1332 107.8567 121.9281 107.7565 108.4833 121.2596 107.8622 121.2936 122.2834 121.7694 79.681 107.7738 107.8271 121.4809 107.5423 107.8722 121.2301 122.4558 107.8508 121.7941 122.2858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 6 6 6 9 9 9 10 10 10 2 2 9 9 10 10 1 1 1 8 8 8 16 16 16 1 1 1 1 1 3 3 3 3 3 2 2 2 7 7 7 15 15 15 3 3 11 11 12 12 4 4 13 13 2 2 2 8 8 8 18 18 18 19 19 19 2 2 2 8 8 8 17 17 17 20 20 20 2 2 2 8 8 8 17 17 17 21 21 21 2 2 2 8 8 8 18 18 18 21 21 21 2 2 2 8 8 8 19 19 19 20 20 20 21 21 21 23 23 23 24 24 24 20 20 20 22 22 22 24 24 24 16 16 16 21 21 21 24 24 24 16 16 16 20 20 20 24 24 24 21 21 21 26 26 26 27 27 27 19 19 19 25 25 25 27 27 27 16 16 16 21 21 21 27 27 27 16 16 16 19 19 19 27 27 27 18 18 18 25 25 25 29 29 29 16 16 16 20 20 20 29 29 29 16 16 16 18 18 18 29 29 29 16 16 16 19 19 19 30 30 30 16 16 16 17 17 17 30 30 30 16 16 16 18 18 18 31 31 31 16 16 16 17 17 17 31 31 31 16 17 18 23 26 20 20 20 28 28 28 33 33 33 17 17 17 23 23 23 33 33 33 17 17 17 20 20 20 33 33 33 17 17 17 22 22 22 34 34 34 17 17 17 21 21 21 34 34 34 19 19 19 28 28 28 35 35 35 18 18 18 26 26 26 35 35 35 18 18 18 19 19 19 35 35 35 18 18 18 21 21 21 36 36 36 19 19 19 20 20 20 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 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 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 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 16 16 16 16 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 22 22 22 22 22 22 22 22 22 28 28 28 28 28 28 28 28 28 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 31 31 31 31 31 23 23 23 23 23 23 23 23 23 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 26 26 26 26 26 26 26 26 26 32 32 32 32 32 32 32 32 32 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 3 8 16 3 8 16 3 8 16 5 14 5 14 5 14 4 7 15 4 7 15 4 7 15 17 18 19 20 21 17 18 19 20 21 5 11 12 5 11 12 5 11 12 6 13 6 13 6 13 1 14 1 14 22 23 24 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 25 26 27 25 28 29 25 28 29 25 28 29 25 28 29 22 28 30 22 28 30 22 28 30 22 28 30 23 26 31 23 26 31 23 26 31 23 26 31 19 28 30 19 28 30 19 28 30 18 26 31 18 26 31 18 26 31 28 32 33 28 32 33 28 32 33 26 32 34 26 32 34 26 32 34 20 28 29 20 28 29 20 28 29 17 23 31 17 23 31 17 23 31 28 32 35 28 32 35 28 32 35 23 32 36 23 32 36 23 32 36 17 22 30 17 22 30 17 22 30 26 32 35 26 32 35 26 32 35 22 32 37 22 32 37 22 32 37 23 32 33 23 32 33 23 32 33 25 32 37 25 32 37 25 32 37 22 32 34 22 32 34 22 32 34 25 32 36 25 32 36 25 32 36 39 39 39 39 39 21 26 34 21 26 34 21 26 34 19 25 37 19 25 37 19 25 37 25 26 38 25 26 38 25 26 38 18 25 36 18 25 36 18 25 36 25 28 38 25 28 38 25 28 38 21 23 36 21 23 36 21 23 36 20 22 37 20 22 37 20 22 37 22 23 38 22 23 38 22 23 38 22 28 38 22 28 38 22 28 38 23 26 38 23 26 38 23 26 -41.742 71.3264 -175.526 81.5839 -165.3477 -52.2001 -163.0038 -49.9354 63.2122 10.8344 -167.8978 -113.509 67.7588 132.6255 -46.1067 61.3251 -177.6904 -58.979 -52.0515 68.933 -172.3556 -165.595 -44.6105 74.1009 130.7334 -20.5984 -91.563 -160.1062 54.8494 0.6054 -150.7263 138.309 69.7658 -75.2786 -48.1096 73.9808 -170.3679 -170.3624 -48.272 67.3794 72.7653 -165.1443 -49.493 16.0153 -163.6496 -105.7027 74.6324 138.3455 -41.3194 2.9189 -178.3847 -177.4229 1.2735 139.2713 -154.2124 -17.4825 101.0753 167.5917 -55.6784 -64.3948 2.1216 138.8515 -3.5085 63.0078 -160.2623 -141.5952 154.8611 7.59 -105.6383 -169.182 43.5469 61.7926 -1.7511 -149.0222 1.8405 -61.7033 151.0256 152.7818 -143.0042 4.4933 164.1565 -131.6294 15.8681 -61.073 3.1411 150.6385 -1.3459 62.8682 -149.6343 -151.6393 144.7338 -4.6242 -172.4368 123.9363 -25.4217 61.6991 -1.9278 -151.2858 1.4466 -62.1804 148.4617 147.3051 -148.4173 8.4798 161.6041 -134.1182 22.7788 -62.6095 1.6682 158.5653 -1.2121 63.0656 -140.0374 2.1074 65.1562 -147.335 -64.1203 -1.0715 146.4373 149.6185 -147.3327 0.1761 -1.8843 -66.7381 148.1987 64.7245 -0.1294 -145.1925 -154.8662 140.28 -4.7832 2.496 65.4689 -145.8661 -63.8401 -0.8673 147.7977 159.3164 -137.7108 10.9543 -1.6846 -65.5375 145.099 65.0131 1.1602 -148.2033 -142.6578 153.4893 4.1258 0.4432 -63.1995 148.4709 63.5605 -0.0822 -148.4117 -153.2183 143.1389 -5.1906 0.8551 64.9542 -144.1647 -62.048 2.0512 152.9322 154.9985 -140.9023 9.9787 -1.091 -64.8365 147.0357 62.6326 -1.1129 -149.2407 -152.5324 143.7221 -4.4057 0.829 63.8194 -146.0999 -62.6372 0.3532 150.4339 151.0228 -145.9868 4.0939 -1.5507 -63.8464 147.5586 62.3954 0.0998 -148.4952 -149.5229 148.1815 -0.4135 0.5802 64.4628 -147.3118 -63.9886 -0.106 148.1194 148.0394 -148.0781 0.1473 -1.8082 -65.3221 146.1937 63.2934 -0.2205 -148.7047 -148.4969 147.9892 -0.495 -1.1772 -63.845 144.7449 62.6114 -0.0564 -151.4666 -147.8712 149.461 -1.9492 1.2965 64.5681 -146.9653 -62.7058 0.5658 149.0324 149.7767 -146.9517 1.5149 0.5289 63.9555 -145.7813 -65.6636 -2.2371 148.0262 139.8655 -156.7079 -6.4447 -1.354 -64.0428 147.3162 63.7617 1.073 -147.568 -156.0863 141.2249 -7.4161 72.4336 3.5354 146.8442 -64.1336 -134.2572 0.3948 -62.5979 146.6117 63.5579 0.5653 -150.2251 -145.6137 151.3936 0.6032 -0.3827 62.8786 -148.6275 -63.3948 -0.1335 148.3604 146.8548 -149.8839 -1.3899 -61.7289 1.5118 149.2783 -0.0087 63.232 -149.0015 150.5613 -146.1981 1.5684 0.4864 -62.9771 147.8004 62.6907 -0.7729 -149.9953 -146.4923 150.0441 0.8217 62.6261 -0.7624 -149.1761 1.4979 -61.8907 149.6957 -148.2792 148.3322 -0.0814 0.457 64.3711 -147.4728 -63.229 0.6851 148.8411 148.5068 -147.5791 0.577 -0.1175 -64.1357 147.7491 63.6778 -0.3404 -148.4556 -148.1555 147.8263 -0.2889 63.3968 -0.2574 -147.9788 0.0706 -63.5836 148.695 -148.388 147.9579 0.2365 -63.5444 -0.4894 148.811 -1.6049 61.4502 -149.2494 146.6836 -150.2614 -0.9609 63.3117 0.4374 -148.6797 0.1303 -62.744 148.1389 -148.1438 148.982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2TZVPP (5D, 7F) 1403 A 1226 A 1226 2342 1403 246 246 13220.5290391363 39 39 39 1.00e+00 60 F 0.000000 1.536251 0.000000 2.501178 1.535549 0.000000 2.974925 2.527345 1.528667 0.000000 2.502158 2.880953 2.508875 1.500260 0.000000 1.500780 2.536337 2.816905 2.479464 1.329036 0.000000 3.457778 2.173747 1.086141 2.140163 3.428047 3.863158 0.000000 2.117045 1.094661 2.110150 2.637039 3.015246 2.825181 2.505182 0.000000 1.094236 2.183158 2.936316 3.626765 3.159592 2.128489 3.883651 3.033827 0.000000 1.088434 2.158653 3.430462 3.838392 3.246116 2.115535 4.283570 2.368402 1.730825 0.000000 3.539767 2.878289 2.156247 1.096374 2.139575 3.103823 2.393490 2.558220 4.374816 4.200227 0.000000 3.895929 3.470884 2.162521 1.094785 2.135992 3.273447 2.522916 3.681607 4.374359 4.834787 1.746770 0.000000 3.481474 3.959050 3.490154 2.224427 1.085131 2.093020 4.326181 3.999800 4.078579 4.119174 2.670363 2.480082 0.000000 2.208796 3.511240 3.891422 3.463375 2.088409 1.085547 4.946001 3.750307 2.596853 2.458489 4.039322 4.152878 2.402688 0.000000 2.722882 2.165197 1.093966 2.146766 2.846758 3.031103 1.759353 3.025235 2.746117 3.768709 3.041086 2.413654 3.756534 4.002639 0.000000 2.663621 1.614032 2.682795 4.001047 4.481498 3.999585 2.836418 2.143111 2.867398 2.923948 4.269506 4.828550 5.564084 4.859121 3.041652 0.000000 4.211667 3.039339 3.368793 4.865251 5.684982 5.429350 3.039997 3.607502 4.175564 4.650565 5.162709 5.414586 6.746343 6.355736 3.454784 1.790216 0.000000 3.368088 3.049874 4.345885 5.567413 5.704827 4.864527 4.637037 3.470064 3.278475 3.136584 5.869999 6.448911 6.755942 5.443814 4.528422 1.815062 2.828200 0.000000 3.792241 2.936772 4.198579 5.288887 5.685537 5.120376 4.212014 2.822904 4.171163 3.543501 5.259127 6.225253 6.719291 5.849632 4.760829 1.791847 2.812058 1.777966 0.000000 4.283953 2.931290 3.584699 4.822603 5.659028 5.453627 3.167534 2.933124 4.642008 4.466086 4.760956 5.557980 6.696937 6.388496 4.148973 1.802847 1.738644 2.886757 1.778241 0.000000 3.656046 3.089266 3.844344 5.295409 5.685218 5.056514 3.995353 3.869718 3.284097 3.929308 5.786080 5.950430 6.753653 5.778882 3.700193 1.792182 1.732474 1.747858 2.826874 2.842465 0.000000 5.604473 4.381176 4.873742 6.275718 7.150930 6.884676 4.370488 4.630455 5.673540 5.811856 6.349056 6.868321 8.210223 7.792490 5.134441 2.947550 1.750417 3.403365 2.887292 1.796749 2.864900 0.000000 5.328899 4.461083 5.009621 6.522222 7.174845 6.702187 4.790705 5.054249 5.054703 5.572384 6.873429 7.083621 8.249807 7.497434 4.928564 2.957874 1.769759 2.886276 3.380009 2.893118 1.792382 1.783130 0.000000 4.972634 3.862311 3.319252 4.701875 5.746378 5.823954 2.794807 4.580263 4.815516 5.744282 5.173818 4.833444 6.684701 6.801812 3.008610 3.337230 2.030828 4.628527 4.733082 3.406862 3.152101 3.299188 3.153790 0.000000 4.988440 4.376850 5.602229 6.845698 7.173309 6.446249 5.610836 4.505404 5.040212 4.660203 6.943783 7.729250 8.227720 7.063762 5.924994 2.929492 3.311855 1.789983 1.782667 2.882505 2.842566 2.879041 2.859677 5.324901 0.000000 4.931937 4.454259 5.450957 6.858011 7.180122 6.420587 5.522916 4.982325 4.615833 4.858078 7.212449 7.600585 8.251437 7.031348 5.437650 2.947530 2.828906 1.793316 2.883709 3.396953 1.771651 2.888700 1.765328 4.543569 1.782790 0.000000 3.374426 3.896624 5.291990 6.212517 5.857092 4.699565 5.898302 4.284383 3.127010 2.738115 6.606875 7.143537 6.776639 4.885416 5.381106 3.353167 4.655791 1.962672 3.312072 4.718790 3.263501 5.360977 4.637960 6.217418 3.230587 3.206188 0.000000 5.406347 4.328097 5.259843 6.487270 7.150971 6.731760 4.940263 4.264246 5.665305 5.289334 6.397645 7.289212 8.197646 7.537178 5.752017 2.928522 2.814427 2.895116 1.789045 1.783514 3.349071 1.776825 2.870381 4.723870 1.784975 2.891196 4.673701 0.000000 4.098993 3.553821 4.887013 5.491221 5.643516 5.095930 5.030203 2.884921 4.817642 3.515190 5.189538 6.541174 6.521211 5.662403 5.684288 3.239623 4.600345 3.256879 1.956889 3.259434 4.607243 4.665912 5.336854 6.337102 3.267769 4.662281 3.910940 3.271438 0.000000 5.049346 3.554725 3.679289 4.471769 5.594187 5.806221 2.931782 3.138804 5.676427 5.340771 4.029993 5.074814 6.480122 6.818087 4.519834 3.259997 3.243656 4.677953 3.291278 1.960549 4.621517 3.268413 4.664954 4.072936 4.680399 5.357121 6.315931 3.281985 3.875666 0.000000 3.878306 3.813316 4.096800 5.410818 5.605315 4.978223 4.487747 4.856420 3.050829 4.432046 6.208359 5.825046 6.557736 5.560090 3.429528 3.252768 3.147055 3.368745 4.680028 4.585574 2.002054 4.586490 3.233376 3.382511 4.741140 3.359310 4.054746 5.337838 6.247820 6.079942 0.000000 5.951714 5.071325 5.934186 7.345945 7.944344 7.393295 5.690063 5.353044 5.878313 5.902264 7.489058 8.062310 9.026830 8.141449 6.118272 3.463289 2.831301 2.901268 2.889700 2.896678 2.869828 1.783517 1.764762 4.614647 1.780291 1.791032 4.626675 1.786070 4.666887 4.676728 4.686454 0.000000 7.273199 5.908072 6.027911 7.338443 8.452320 8.414104 5.248605 6.080188 7.376360 7.593280 7.308946 7.736061 9.455273 9.397757 6.276206 4.691634 3.228167 5.355245 4.675373 3.268551 4.624503 1.953285 3.253463 3.832322 4.684056 4.670412 7.313240 3.294342 6.232442 3.814804 6.042126 3.294540 0.000000 6.818913 6.041868 6.274333 7.796638 8.503731 8.097440 5.997821 6.770331 6.343281 7.198841 8.273461 8.155117 9.536974 8.871898 5.926134 4.711654 3.266045 4.657530 5.336122 4.666220 3.275689 3.271283 1.956731 3.586520 4.653512 3.254756 6.157825 4.663742 7.292989 6.198269 3.730566 3.272651 3.825415 0.000000 6.273715 5.937460 7.309879 8.412489 8.543094 7.676733 7.404103 5.902403 6.353680 5.660330 8.435360 9.375688 9.540284 8.109600 7.681534 4.690785 5.260888 3.262750 3.262547 4.654411 4.618910 4.648435 4.626527 7.271165 1.949035 3.256176 3.754531 3.262116 3.840990 6.232079 6.336937 3.250737 6.241243 6.195487 0.000000 6.159313 6.043974 7.034873 8.409989 8.532129 7.609626 7.237245 6.667297 5.593681 5.998801 8.888223 9.117986 9.560076 8.029098 6.830785 4.704448 4.598023 3.271199 4.669133 5.347718 3.251493 4.661153 3.231501 5.992320 3.290386 1.951295 3.716992 4.683219 6.225037 7.307472 3.968655 3.282623 6.216819 3.795349 3.876999 0.000000 6.973045 5.852415 6.730359 7.766277 8.493060 8.179470 6.281530 5.495044 7.395713 6.741734 7.436452 8.572073 9.474304 8.973223 7.384045 4.684395 4.590353 4.668535 3.268853 3.253485 5.297633 3.248282 4.641074 6.306689 3.270934 4.667845 6.218384 1.948663 3.845954 3.845356 7.283966 3.263780 3.881388 6.212613 3.850046 6.246055 0.000000 7.868844 7.018888 7.842264 9.265002 9.892518 9.325754 7.521865 7.262103 7.741342 7.758735 9.375910 9.948113 10.974969 10.042854 7.988085 5.411645 4.609490 4.675825 4.668841 4.670548 4.648236 3.256745 3.236660 6.124580 3.269321 3.268184 6.140948 3.271653 6.220858 6.222054 6.237472 1.948365 3.882898 3.842334 3.836772 3.867429 3.852764 0.000000 4.371640 3.713433 3.406592 4.809070 5.482993 5.289066 3.393982 4.684839 3.886389 5.152613 5.529503 5.007268 6.428016 6.120451 2.727579 3.233581 2.405442 4.141905 4.831283 4.029160 2.496508 3.961910 3.087370 1.607858 5.216501 4.067966 5.383671 5.164515 6.471018 5.125322 1.892557 4.746593 4.965834 3.406433 7.077345 5.171640 6.988958 6.311739 0.000000 C6H10B12Br11(1-) C1 1 C1 1 C1 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 1080.7402000000002 AuxInfo=1/0/N:5,6,4,1,3,2,16,17,20,21,19,18,22,23,28,26,25,32,24,30,31,29,27,33,34,37,36,35,38/E:(9,10)(11,12)(13,14)(15,16)(20,21)(22,23)(24,25)(26,27)/CRV:1.3,2.3,7.6,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.6,19.2/rA:39nCCCCC3C3HHHHHHHHHB6B6B6B6B6B6B6B6Br2B6B6BrB6BrBrBrB6BrBrBrBrBrBrH/rB:s1;s2;s3;s4;s1s5;s3;s2;s1;s1;s4;s4;s5;s6;s3;s2;s16;s16;s16s18;s16s17s19;s16s17s18;s17s20;s17s21s22;s17;s18s19;s18s21s23s25;s18;s19s20s22s25;s19;s20;s21;s22s23s25s26s28;s22;s23;s25;s26;s28;s32;s24;/rC:-3.8491,1.018,1.1041;-3.1615,.4212,-.1332;-3.9849,-.7734,-.6361;-5.3917,-.339,-1.0475;-6.0377,.5227,-.003;-5.3416,1.1012,.9702;-3.503,-1.244,-1.4881;-3.2408,1.1811,-.9171;-3.5996,.4498,2.0054;-3.4619,2.0186,1.2873;-5.341,.2011,-2.0002;-6.0134,-1.2196,-1.2383;-7.1124,.6633,-.0561;-5.8607,1.694,1.7169;-4.0662,-1.5248,.1548;-1.5676,.2027,-.0026;-.6644,-1.2907,-.401;-.4821,1.0448,1.1835;-.4638,1.5111,-.5321;-.6071,.0391,-1.5195;-.6225,-.6969,1.226;.8502,-.9671,-1.2164;.8488,-1.4253,.5068;-1.6015,-3.0829,-.5862;1.0689,1.4228,.3739;.9686,.0361,1.4899;-1.0915,2.2042,2.6452;.9895,.8024,-1.2979;-1.2096,3.2186,-1.13;-1.5171,-.0077,-3.2554;-1.6277,-1.8137,2.549;1.8817,-.1048,-.0445;1.5445,-2.1809,-2.5802;1.5516,-3.1448,1.1218;2.09,3.0202,.8262;1.8379,-.0061,3.2364;1.9056,1.6786,-2.7778;3.8217,-.2837,-.0719;-1.8405,-2.8631,.9885; 0.0572091 0.0530609 0.0521258 2 -28849.9493922 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.41D-13 1.00D-09 XBig12= 4.96D+02 4.24D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.41D-13 1.00D-09 XBig12= 1.16D+02 1.08D+00. 117 vectors produced by pass 2 Test12= 2.41D-13 1.00D-09 XBig12= 2.26D+00 1.50D-01. 117 vectors produced by pass 3 Test12= 2.41D-13 1.00D-09 XBig12= 4.93D-02 1.63D-02. 117 vectors produced by pass 4 Test12= 2.41D-13 1.00D-09 XBig12= 2.80D-04 1.17D-03. 117 vectors produced by pass 5 Test12= 2.41D-13 1.00D-09 XBig12= 7.52D-07 7.69D-05. 96 vectors produced by pass 6 Test12= 2.41D-13 1.00D-09 XBig12= 2.07D-09 3.82D-06. 4 vectors produced by pass 7 Test12= 2.41D-13 1.00D-09 XBig12= 4.62D-12 1.47D-07. 3 vectors produced by pass 8 Test12= 2.41D-13 1.00D-09 XBig12= 2.63D-14 8.17D-09. 3 vectors produced by pass 9 Test12= 2.41D-13 1.00D-09 XBig12= 3.51D-13 3.25D-08. 3 vectors produced by pass 10 Test12= 2.41D-13 1.00D-09 XBig12= 4.13D-13 2.83D-08. 3 vectors produced by pass 11 Test12= 2.41D-13 1.00D-09 XBig12= 1.96D-12 9.07D-08. 3 vectors produced by pass 12 Test12= 2.41D-13 1.00D-09 XBig12= 1.09D-13 1.16D-08. 3 vectors produced by pass 13 Test12= 2.41D-13 1.00D-09 XBig12= 9.90D-13 4.58D-08. 3 vectors produced by pass 14 Test12= 2.41D-13 1.00D-09 XBig12= 8.49D-14 9.88D-09. 3 vectors produced by pass 15 Test12= 2.41D-13 1.00D-09 XBig12= 4.66D-13 4.04D-08. 3 vectors produced by pass 16 Test12= 2.41D-13 1.00D-09 XBig12= 1.48D-13 1.41D-08. 3 vectors produced by pass 17 Test12= 2.41D-13 1.00D-09 XBig12= 3.57D-13 2.51D-08. 3 vectors produced by pass 18 Test12= 2.41D-13 1.00D-09 XBig12= 1.71D-13 1.65D-08. 3 vectors produced by pass 19 Test12= 2.41D-13 1.00D-09 XBig12= 2.02D-13 1.79D-08. 3 vectors produced by pass 20 Test12= 2.41D-13 1.00D-09 XBig12= 6.20D-14 8.25D-09. 3 vectors produced by pass 21 Test12= 2.41D-13 1.00D-09 XBig12= 2.71D-13 2.18D-08. 3 vectors produced by pass 22 Test12= 2.41D-13 1.00D-09 XBig12= 5.52D-14 8.28D-09. 3 vectors produced by pass 23 Test12= 2.41D-13 1.00D-09 XBig12= 3.69D-13 3.32D-08. 3 vectors produced by pass 24 Test12= 2.41D-13 1.00D-09 XBig12= 3.80D-14 7.14D-09. 3 vectors produced by pass 25 Test12= 2.41D-13 1.00D-09 XBig12= 3.69D-13 3.18D-08. 2 vectors produced by pass 26 Test12= 2.41D-13 1.00D-09 XBig12= 3.92D-14 6.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 858 with 120 vectors. Isotropic polarizability for W= 0.000000 420.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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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 C C C C C C H H H H H H H H H B B B B B B B B Br B B Br B Br Br Br B Br Br Br Br Br Br H -0.079886 0.145160 -0.122792 -0.130681 -0.144015 -0.227972 0.056530 0.046427 0.065526 0.072192 0.066232 0.045666 0.081446 0.080463 0.045413 0.252288 0.388625 0.166836 0.018266 -0.104317 -0.377773 -0.142563 0.062901 0.125600 0.070839 -0.087445 -0.188574 -0.061922 -0.186909 -0.180657 -0.048745 0.169056 -0.153558 -0.163571 -0.163282 -0.160846 -0.161107 -0.166234 0.093385 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C C C C C C B B B B B B B B Br B B Br B Br Br Br B Br Br Br Br Br Br 0.057832 0.191588 -0.020849 -0.018784 -0.062568 -0.147509 0.252288 0.388625 0.166836 0.018266 -0.104317 -0.377773 -0.142563 0.062901 0.218985 0.070839 -0.087445 -0.188574 -0.061922 -0.186909 -0.180657 -0.048745 0.169056 -0.153558 -0.163571 -0.163282 -0.160846 -0.161107 -0.166234 -1.00000 445.869 -0.028 403.679 4.416 8.961 410.703 709.164 8.533 731.398 10.846 25.299 769.867 -3.1572 -2.3151 -0.0103 -0.0098 -0.0078 0.7823 44.0787 47.4370 64.2290 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.0781 47.4355 64.2287 70.1464 73.1221 73.9015 76.3435 77.4638 80.2064 81.9652 84.0860 85.2731 85.9302 87.5706 89.1963 90.8489 96.7104 98.5499 104.3728 115.3669 117.8037 132.3471 154.2282 182.9290 188.2682 190.1604 191.4784 193.1505 193.6213 195.2173 205.2231 206.0552 208.7918 237.5773 368.0628 402.5390 405.7566 410.1502 412.5752 426.7499 450.7088 462.5594 518.1173 558.7628 566.2182 569.5596 575.5253 579.0014 589.7459 596.1396 610.5991 662.7756 666.5624 672.2018 682.3013 700.0366 712.4047 724.1095 732.3766 736.3800 738.8082 755.8754 763.7567 780.5088 793.5530 817.2849 842.3799 879.4971 884.0706 896.5596 911.2645 924.8831 930.7947 935.8933 942.5371 944.9198 952.2442 965.9869 975.4730 982.2082 989.6279 992.3804 1001.6864 1057.4429 1059.0022 1090.4612 1118.4899 1175.9592 1210.9207 1234.9577 1249.4953 1292.0411 1315.3099 1334.6602 1369.7326 1372.6931 1396.7959 1424.9878 1473.7628 1479.9955 1499.0213 1719.9324 2992.0879 3000.6985 3009.5577 3020.1570 3029.6085 3089.6809 3115.0316 3118.7810 3144.0404 4.9056 4.8354 9.0949 58.1593 53.8471 46.2048 62.7186 42.7275 54.9446 40.7337 50.0188 65.1884 37.4880 54.2540 66.1146 42.7060 30.4081 44.2213 33.5240 18.0791 14.8779 16.2065 2.8554 14.2508 15.3541 19.7376 9.7805 25.3460 59.0913 7.9055 54.6840 36.6857 67.5849 2.1791 3.7332 9.5320 2.7116 7.0776 7.6950 5.9021 10.1940 3.8422 4.2021 3.9077 5.4761 7.2916 5.7853 4.2230 6.6266 1.3305 6.3909 5.3104 2.5945 2.4545 8.5057 6.4616 3.3273 9.1952 9.9379 9.8747 6.6008 8.0435 9.3952 8.9151 2.1987 8.1388 3.4366 6.9814 6.3938 2.6535 6.3555 2.6404 4.8208 5.9093 8.1454 4.8907 4.3966 7.8540 6.9545 5.7047 4.1795 5.9192 1.2071 2.6681 1.8947 2.7264 2.8546 1.1573 1.1447 1.2444 1.0843 1.2562 1.2321 1.2499 1.2927 1.4737 1.5986 1.5382 1.0912 1.0805 1.0913 6.2100 1.0652 1.0752 1.0825 1.0790 1.0794 1.0879 1.0913 1.0833 1.0960 0.0056 0.0064 0.0221 0.1686 0.1696 0.1487 0.2154 0.1511 0.2083 0.1612 0.2084 0.2793 0.1631 0.2451 0.3099 0.2077 0.1676 0.2530 0.2152 0.1418 0.1216 0.1673 0.0400 0.2810 0.3206 0.4205 0.2113 0.5571 1.3052 0.1775 1.3569 0.9177 1.7359 0.0725 0.2980 0.9100 0.2630 0.7015 0.7717 0.6333 1.2201 0.4844 0.6646 0.7188 1.0344 1.3936 1.1290 0.8341 1.3579 0.2786 1.4039 1.3744 0.6792 0.6534 2.3330 1.8656 0.9949 2.8407 3.1406 3.1548 2.1228 2.7077 3.2290 3.1999 0.8158 3.2030 1.4368 3.1817 2.9443 1.2567 3.1095 1.3307 2.4608 3.0496 4.2634 2.5728 2.3489 4.3180 3.8990 3.2426 2.4117 3.4345 0.7136 1.7578 1.2519 1.9101 2.1041 0.9430 0.9890 1.1182 0.9974 1.2356 1.2558 1.3118 1.4289 1.6360 1.8376 1.8402 1.3964 1.3944 1.4448 10.8234 5.6185 5.7039 5.7770 5.7986 5.8374 6.1188 6.2393 6.2084 6.3832 0.0279 0.4850 0.6152 0.3349 0.0184 0.0618 0.0133 0.9205 0.0083 2.4917 0.0480 0.0165 0.0232 0.1965 0.0115 0.0991 5.6981 0.7637 0.2586 2.1981 1.2033 47.3418 2.0138 8.5827 1.5913 0.0678 1.4175 0.0050 0.4399 0.0492 0.1834 0.3842 0.1929 0.0695 1.1150 1.3876 0.8439 0.4724 23.7102 14.9880 12.7286 20.5671 2.2822 166.4718 120.8820 64.0081 36.0968 10.7025 75.4201 41.6407 8.8778 12.4402 6.1329 14.0672 14.0984 2.0877 185.6190 8.9997 7.8894 0.1807 18.3851 1.1012 7.7645 1.3981 5.7029 22.7309 0.7038 13.2162 14.7579 4.5682 3.8362 15.6484 1.9636 3.3728 11.2291 13.9462 5.5583 69.1100 143.3107 41.3909 103.3262 221.8674 0.8767 5.6070 3.1608 0.6815 5.0413 6.5226 0.9837 2.5878 503.2286 3.1260 3.1934 0.6164 0.3238 2.0544 0.2033 1.0118 7.9873 5.4908 2.2239 11.2555 34.4350 9.7471 12.3783 25.2696 46.4026 2.9874 14.9058 12.5971 89.3985 0.01 0.17 -0.12 0.01 0.01 -0.04 -0.03 -0.01 0.07 0.01 0.01 -0.02 0.03 0.21 -0.17 0.03 0.29 -0.21 -0.03 -0.12 0.13 0.05 -0.08 -0.12 -0.08 0.23 -0.06 0.09 0.16 -0.20 0.06 -0.14 -0.10 -0.04 0.02 0.10 0.04 0.30 -0.25 0.04 0.44 -0.33 -0.07 0.07 0.15 0.00 -0.02 0.00 0.01 -0.01 0.01 0.00 -0.02 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.00 0.00 0.01 -0.01 -0.00 0.01 -0.02 0.02 -0.01 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.05 0.04 -0.01 -0.00 0.00 -0.02 -0.02 0.02 -0.02 -0.04 0.02 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 0.03 -0.00 -0.00 -0.02 0.00 0.01 0.02 -0.01 -0.01 -0.03 0.01 -0.00 0.01 0.02 -0.02 0.00 -0.00 0.02 0.07 0.14 -0.03 -0.00 0.00 0.00 -0.02 -0.05 0.17 -0.07 -0.14 0.26 -0.01 -0.04 0.22 0.06 0.10 0.09 -0.08 -0.10 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