Gaussian 16 GINC-PAUL09 MR11XIBY Title AS64L-G16RevC.01 26-Mar-2025 Gaussian 16 3-Jul-2019 AS64L-G16RevC.01 32 32 180 181 1099 (5D, 7F) def2TZVPP 90 90 C1[X(C4H6B11I11)] C1[X(C4H6B11I11)] UM062X def2TZVPP FOpt # opt freq=noraman m062x/def2tzvpp pop=npa empiricaldispersion=gd3 scf=(maxconventionalcycles=150,xqc) guess=mix 1562.9129699999999 -1 2 AuxInfo=1/0/N:27,25,22,21;31,30,1,6,10,2,5,7,3,8,4,9,11,16,20,12,15,17,13,18,14,19/E:;(3,4,5,6,7)(8,9,10,11,12)(13,14,15,16,17)(18,19,20,21,22)/CRV:1.3,2.3;1.6,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6/rA:32nB6B6B6B6B6B6B6B6B6B6IIIIIIIIIIICHHC3HC3HHB5C6H/rB:;s1;s3;s2s4;s1s2;s1s3s6;s2s6s7;s2s4s5s8;s1s3s4s5;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;;s21;s22;s22;s22;s25;s25;s27;s27;s3s4s7s8s9;s1s2s5s6s10;s31;/rC:-1.3832,-1.2922,-.0646;-.7549,1.3529,.9454;.1744,-1.3113,-.9326;.5692,.351,-1.417;-.7365,1.4239,-.8461;-1.1571,-.3249,1.4284;.1494,-1.3869,.8414;.5366,.2326,1.454;.7921,1.3035,.0621;-1.1222,-.2119,-1.4699;-2.7249,-2.968,-.1487;-1.2907,3.0499,2.15;.9376,-2.9752,-2.0684;1.7715,.7375,-3.1595;-1.2546,3.2107,-1.9209;-2.2086,-.764,3.2499;.8221,-3.1462,1.881;1.7215,.4564,3.2401;2.2731,2.8688,.1355;-2.1298,-.5142,-3.3432;3.843,-1.2307,-.1443;4.9782,.273,.9182;4.208,.8497,1.4233;5.5802,-.277,1.6344;5.7805,1.0712,-.0364;5.2158,1.6784,-.7359;7.1063,1.0712,-.0525;7.6602,1.6808,-.7529;7.678,.4615,.637;1.1545,-.3296,.0042;-1.9341,.4044,-.0033;-2.9747,.6533,-.0052; /software/all/Gaussian/g16.C02/bin/g16 /home/sc.uni-leipzig.de/hk42dyvu/Software/linux64load_C01_GeForce/l1.exe "/work/mr11xiby-G16-12912292/Gau-402451.inp" -scrdir="/work/mr11xiby-G16-12912292/" Mem=382GB CPU=0-127 Chk=/home/sc.uni-leipzig.de/mr11xiby/g16/chk/HCB11I10_Allyliodid_I_rad_M06_2.ch # opt freq=noraman m062x/def2tzvpp pop=npa empiricaldispersion=gd3 scf 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=-55,124=31/1,2,3 4/13=-1/1 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=-55,124=31/1,2,3 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 B30 and I21 Dist= 5.37D+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 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 21 21 22 22 22 25 25 27 27 31 3 6 7 10 11 31 5 6 8 9 12 31 4 7 10 13 30 5 9 10 14 30 9 10 15 31 7 8 16 31 8 17 30 9 18 30 19 30 20 31 22 30 23 24 25 26 27 28 29 32 1.7832 1.7933 1.7828 1.7916 2.1484 1.7849 1.793 1.7917 1.7837 1.7821 2.149 1.7861 1.7758 1.7758 1.7828 2.1543 1.6739 1.7838 1.7734 1.7833 2.152 1.681 1.7822 1.7926 2.1486 1.7843 1.783 1.7832 2.1486 1.7848 1.7742 2.1514 1.6819 1.7746 2.1551 1.6732 2.1561 1.6738 2.1486 1.786 2.163 2.8394 1.0867 1.0853 1.4805 1.0848 1.3259 1.0812 1.0836 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 6 7 7 7 10 11 5 5 5 6 6 8 8 9 9 12 1 1 1 4 4 7 7 10 10 13 3 3 3 5 5 9 9 10 10 14 2 2 2 4 4 9 9 9 10 15 1 1 1 2 2 7 7 8 8 16 1 1 1 3 3 3 6 6 8 17 2 2 2 6 6 6 7 7 9 18 2 2 2 4 4 5 5 5 8 19 1 1 1 3 3 3 4 4 5 20 22 21 21 21 23 23 24 22 22 26 25 25 28 3 3 3 4 4 4 7 7 8 9 1 1 1 2 2 5 5 6 6 10 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 21 22 22 22 22 22 22 25 25 25 27 27 27 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 6 11 31 10 11 10 11 31 11 31 6 8 12 9 12 12 31 12 31 31 4 13 30 7 13 10 13 13 30 30 5 9 14 14 30 10 14 14 30 30 4 10 15 15 31 10 15 31 15 31 2 8 16 7 16 16 31 16 31 31 8 17 30 6 8 17 17 30 17 30 7 18 30 9 18 30 9 18 18 30 4 19 30 8 19 8 19 30 19 30 4 5 20 5 20 31 20 31 20 31 30 23 24 25 24 25 25 26 27 27 28 29 29 8 9 21 7 8 21 9 21 21 21 2 5 32 10 32 6 32 10 32 32 107.513 121.2049 107.2484 108.0244 122.1438 107.7805 121.0184 107.3581 122.0477 123.3693 107.9822 107.5975 122.0983 107.6092 122.1686 121.1117 107.214 121.0764 107.1664 123.5352 108.477 125.0536 103.4567 108.3876 120.0278 108.4837 119.9198 125.1052 103.4654 122.723 108.2393 107.652 120.8752 124.0598 103.1692 108.2694 120.573 124.2331 103.1518 124.2462 107.6648 108.0201 122.0249 121.1044 107.3871 107.4703 121.1939 107.2399 122.2027 123.3393 107.9963 107.4754 122.27 107.7271 121.9898 121.066 107.3539 121.1022 107.2907 123.4007 108.3354 123.9019 103.1444 108.2934 107.6387 120.8739 123.8514 103.143 120.7529 124.5895 108.4726 124.692 103.38 108.312 124.5109 103.4915 108.1455 120.0635 120.5411 123.3618 108.6125 124.0064 103.4233 108.1756 120.3083 108.4776 123.8797 103.5313 120.6864 124.1099 107.7711 107.9766 122.0551 107.5413 121.1354 107.2163 121.0014 107.3307 122.1861 123.4577 104.5129 103.0213 105.2432 110.026 110.8145 113.4359 113.4579 115.8148 123.3467 120.8368 121.3422 121.325 117.3327 117.7585 117.695 109.818 117.8547 117.8982 114.4542 117.8197 113.1049 120.1088 121.093 108.6162 108.6431 121.4119 108.6183 121.3061 108.6742 121.2678 108.648 121.327 121.391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 11 11 11 31 31 31 3 3 3 10 10 10 11 11 11 10 10 10 11 11 11 31 31 31 6 6 6 7 7 7 11 11 11 3 3 3 7 7 7 11 11 11 6 6 6 8 8 8 12 12 12 5 5 5 9 9 9 12 12 12 5 5 5 12 12 12 31 31 31 6 6 6 12 12 12 31 31 31 8 8 8 9 9 9 12 12 12 1 1 1 7 7 7 13 13 13 4 4 4 10 10 10 13 13 13 7 7 7 13 13 13 30 30 30 1 1 1 10 10 10 13 13 13 3 3 3 14 14 14 30 30 30 3 3 3 10 10 10 14 14 14 9 9 9 14 14 14 30 30 30 5 5 5 10 10 10 14 14 14 10 10 10 15 15 15 31 31 31 2 2 2 9 9 9 15 15 15 4 4 4 9 9 9 15 15 15 2 2 2 16 16 16 31 31 31 1 1 1 16 16 16 31 31 31 7 7 7 8 8 8 16 16 16 1 1 1 3 3 3 17 17 17 1 1 1 6 6 6 17 17 17 6 6 6 7 7 7 18 18 18 2 2 2 6 6 6 18 18 18 2 2 2 5 5 5 19 19 19 3 3 3 4 4 4 20 20 20 30 30 30 22 22 22 22 22 21 21 23 23 24 24 22 22 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 21 21 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 31 31 31 31 31 31 31 31 31 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 31 31 31 31 31 31 31 31 31 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 30 30 30 30 30 30 30 30 30 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 30 30 30 30 30 30 30 30 30 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 31 31 31 31 31 31 31 31 31 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 31 31 31 31 31 31 31 31 31 8 8 8 8 8 8 8 8 8 30 30 30 30 30 30 30 30 30 9 9 9 9 9 9 9 9 9 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 22 22 22 30 30 30 30 30 25 25 25 25 25 25 27 27 27 27 4 13 30 4 13 30 4 13 30 2 8 16 2 8 16 2 8 16 8 17 30 8 17 30 8 17 30 4 5 20 4 5 20 4 5 20 2 5 32 2 5 32 2 5 32 4 10 15 4 10 15 4 10 15 1 7 16 1 7 16 1 7 16 7 18 30 7 18 30 7 18 30 4 19 30 4 19 30 4 19 30 1 10 32 1 10 32 1 10 32 5 9 14 5 9 14 5 9 14 6 8 17 6 8 17 6 8 17 5 20 31 5 20 31 5 20 31 8 9 21 8 9 21 8 9 21 2 15 31 2 15 31 2 15 31 2 8 19 2 8 19 2 8 19 1 20 31 1 20 31 1 20 31 7 8 21 7 8 21 7 8 21 8 19 30 8 19 30 8 19 30 1 3 20 1 3 20 1 3 20 1 6 32 1 6 32 1 6 32 3 17 30 3 17 30 3 17 30 9 18 30 9 18 30 9 18 30 5 10 32 5 10 32 5 10 32 2 9 18 2 9 18 2 9 18 4 9 21 4 9 21 4 9 21 4 5 19 4 5 19 4 5 19 3 4 21 3 4 21 3 4 21 3 7 21 3 7 21 3 7 21 2 6 32 2 6 32 2 6 32 23 24 25 3 4 7 8 9 26 27 26 27 26 27 28 29 28 29 -63.668 144.8143 -3.0594 148.8293 -2.6884 -150.5622 -0.6474 -152.1651 59.9612 63.1074 -0.0712 -147.1358 -0.0505 -63.2291 149.7064 -149.7615 147.0599 -0.0047 63.2094 -146.1299 3.109 -149.3266 1.3341 150.5729 0.0334 150.6941 -60.0671 63.1544 -0.064 -149.8249 -0.0415 -63.2599 146.9792 -147.0993 149.6822 -0.0787 -63.2685 0.7368 148.7188 -0.3931 63.6123 -148.4057 148.0745 -147.9202 0.0618 -63.363 -0.1853 149.6368 -0.1894 62.9884 -147.1896 146.8281 -149.9942 -0.1721 0.1456 63.3133 -149.7136 -62.994 0.1737 147.1468 149.9288 -146.9035 0.0696 -63.569 145.5489 -2.8965 149.0225 -1.8596 -150.305 -0.5764 -151.4585 60.096 63.5095 -146.0809 2.8445 -148.9814 1.4282 150.3536 0.4782 150.8879 -60.1867 0.5984 -63.334 148.6513 63.3908 -0.5416 -148.5563 -148.0841 147.9835 -0.0312 0.3158 63.8691 -151.8232 -63.4283 0.125 144.4326 153.5139 -142.9328 1.3749 63.3725 -0.2283 -144.84 -0.4012 -64.002 151.3864 -153.5229 142.8763 -1.7354 63.6563 -148.8204 0.6653 -144.9617 2.5615 152.0472 3.0077 150.531 -59.9833 5.7349 -67.8587 148.1302 67.9439 -5.6498 -149.6608 -143.1036 143.3028 -0.7083 63.2862 -149.349 0.1411 -145.671 1.6938 151.1839 3.1774 150.5423 -59.9677 -63.78 0.0267 144.524 -0.2356 63.5711 -151.9315 151.7836 -144.4097 0.0876 -63.2015 149.3617 -0.1011 146.047 -1.3898 -150.8525 -3.0458 -150.4826 60.0547 67.8123 -5.6724 -155.4768 5.6717 -67.8131 142.3826 -143.4158 143.0995 -6.7049 -63.4865 145.7634 -3.1453 148.9833 -1.7668 -150.6755 -0.4007 -151.1508 59.9405 0.154 -63.0255 149.8669 63.2662 0.0867 -147.0209 -149.603 147.2174 0.1099 -0.5455 63.4975 -148.5822 -63.3303 0.7127 148.6329 148.1004 -147.8566 0.0636 -63.1899 146.0571 -3.0995 149.4711 -1.2819 -150.4385 -0.0226 -150.7756 60.0678 63.5259 -145.1766 3.1733 -148.9466 2.3508 150.7008 0.4979 151.7953 -59.8547 -63.5659 0.4376 148.5364 -0.75 63.2535 -148.6477 147.8232 -148.1732 -0.0745 0.3389 -63.3369 152.8038 63.9199 0.2441 -143.6153 -151.4172 144.907 1.0476 -5.6971 67.7243 -142.9627 -67.8834 5.5381 154.851 143.2615 -143.317 5.9959 -63.8679 -0.0606 151.7941 -0.1682 63.639 -144.5062 143.4866 -152.7062 -0.8515 -67.9669 5.5631 153.6087 -5.7802 67.7498 -144.2046 143.042 -143.4281 4.6176 68.0086 -5.4418 -152.2003 5.7066 -67.7437 145.4977 -143.1083 143.4414 -3.3172 63.2623 -0.6809 -148.7554 0.3994 -63.5438 148.3818 -148.1326 147.9242 -0.1502 12.6619 128.8321 -108.5886 173.5187 103.9753 -117.256 -45.1054 30.9349 65.5644 -114.9069 -49.2306 130.2981 -176.8411 2.6876 -178.8792 1.01 0.6266 -179.4841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 1279 A 1099 A 2066 1279 6971.2005642250 32 1.00e+00 60 F Berny optimization. local minimum Step number 42 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00466 0.00862 0.00901 0.01223 0.01608 0.01902 0.02301 0.02639 0.03025 0.03070 0.03097 0.03207 0.03237 0.03291 0.03354 0.03376 0.03533 0.03593 0.03707 0.04010 0.04160 0.04269 0.04365 0.04399 0.04484 0.04563 0.04615 0.04679 0.04726 0.04738 0.04812 0.04874 0.04948 0.05081 0.05247 0.05566 0.05609 0.05887 0.06087 0.06191 0.07095 0.07321 0.08020 0.09878 0.10104 0.10172 0.10489 0.10612 0.10813 0.11022 0.11488 0.11940 0.12145 0.12300 0.12327 0.12368 0.12432 0.12489 0.12611 0.12705 0.12904 0.12992 0.13356 0.13660 0.14043 0.14313 0.14482 0.14740 0.14865 0.14914 0.15023 0.15215 0.15487 0.15794 0.16002 0.16015 0.16178 0.16914 0.21923 0.23855 0.25614 0.35043 0.35409 0.35578 0.35841 0.35946 0.37420 0.39107 0.60576 -2.24388757e-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 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 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 3.36503 3.37739 3.36448 3.37479 4.05393 3.22454 3.37804 3.37633 3.36495 3.36015 4.05452 3.22458 3.37010 3.37114 3.36672 4.07191 3.29498 3.36305 3.36759 3.36034 4.08062 3.29642 3.36140 3.37806 4.05485 3.22173 3.36515 3.36271 4.05486 3.22427 3.37160 4.07368 3.30225 3.36868 4.07847 3.29295 4.08034 3.29729 4.05402 3.22610 4.08331 7.21814 2.05485 2.05051 2.79778 2.05090 2.50494 2.04353 2.04818 2.04265 1.88407 2.18898 1.81382 1.88569 2.09886 1.88671 2.18841 1.81414 2.09648 2.12630 1.88410 1.88369 2.09941 1.88391 2.09950 2.18810 1.81144 2.18779 1.81100 2.13050 1.88427 2.12387 1.85364 1.88623 2.12501 1.88729 2.12394 2.12247 1.85316 2.16191 1.88963 1.88531 2.12749 2.11009 1.85518 1.88803 2.12940 2.10943 1.85516 2.17558 1.88344 1.88544 2.09772 2.19059 1.81178 1.88330 2.18978 1.81160 2.09899 2.12719 1.88521 1.88341 2.10056 1.88698 2.09473 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-0.00096 1.10220 -2.67861 2.67496 -2.50507 -0.00269 0.00070 1.10581 -2.50012 -1.10325 0.00186 2.67912 2.50409 -2.67398 0.00327 -1.10744 2.59043 -0.01711 2.52972 -0.05560 -2.66314 -0.04689 -2.63221 1.04344 1.10473 -2.60027 0.01658 -2.53233 0.04586 2.66271 0.04298 2.62117 -1.04517 0.07964 -1.16118 2.59964 1.16341 -0.07741 -2.59977 -2.52076 2.52161 -0.00075 0.00132 1.10805 -2.57125 -1.10460 0.00213 2.60601 2.58821 -2.58824 0.01564 1.10134 -0.00342 -2.62432 -0.00355 -1.10832 2.55398 -2.59108 2.58735 -0.03354 1.10744 -2.52896 0.04677 -2.58767 0.05912 2.63484 0.01810 2.66489 -1.04257 0.03458 -1.12947 2.20010 1.13305 -0.03100 -2.98462 -2.55965 2.55948 -0.39414 1.10603 -2.53068 0.04388 -2.59788 0.04859 2.62316 0.01863 2.66510 -1.04352 -1.10797 -0.00001 2.60246 0.00042 1.10838 -2.57233 2.57206 -2.60317 -0.00070 -1.10559 2.53050 -0.04362 2.59820 -0.04889 -2.62301 -0.01715 -2.66425 1.04482 1.13328 -0.03053 -2.74138 0.03144 -1.13237 2.43997 -2.55849 2.56088 -0.14997 -1.10543 2.59416 -0.01871 2.53024 -0.05335 -2.66622 -0.04279 -2.62638 1.04393 0.00192 -1.10300 2.50327 1.10530 0.00038 -2.67654 -2.49992 2.67835 0.00143 -0.07997 1.16236 -2.60051 -1.16358 0.07874 2.59907 2.52071 -2.52015 0.00017 -1.10417 2.60785 -0.01950 2.53360 -0.03757 -2.66491 -0.04123 -2.61240 1.04344 1.10780 -2.58602 0.01927 -2.52532 0.06404 2.66934 0.04581 2.63518 -1.04272 -1.16486 0.07770 2.59789 -0.07997 1.16259 -2.60041 2.51729 -2.52334 -0.00315 0.00390 -1.10209 2.58999 1.10940 0.00342 -2.58769 -2.55326 2.62394 0.03283 -0.03281 1.12994 -2.70429 -1.13171 0.03104 2.48000 2.55994 -2.56049 -0.11154 -1.10920 -0.00195 2.57334 -0.00211 1.10514 -2.60276 2.58675 -2.58918 -0.01390 -1.13428 0.02993 2.87724 -0.03387 1.13034 -2.30554 2.55604 -2.56293 0.28438 1.13352 -0.02998 -2.22349 0.03129 -1.13221 2.95747 -2.55659 2.56309 0.36959 1.16179 -0.07979 -2.59951 0.07768 -1.16391 2.59956 -2.52120 2.52040 0.00068 0.77389 2.80706 -1.33625 2.59284 1.24082 -2.58662 -1.48318 -0.32185 1.14905 -2.00585 -0.85986 2.26842 -3.06816 0.06012 -3.11801 0.01671 0.00976 -3.13871 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001334 0.000160 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.094650e-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 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 21 21 22 22 22 25 25 27 27 31 3 6 7 10 11 31 5 6 8 9 12 31 4 7 10 13 30 5 9 10 14 30 9 10 15 31 7 8 16 31 8 17 30 9 18 30 19 30 20 31 22 30 23 24 25 26 27 28 29 32 1.7807 1.7872 1.7804 1.7859 2.1452 1.7064 1.7876 1.7867 1.7807 1.7781 2.1456 1.7064 1.7834 1.7839 1.7816 2.1548 1.7436 1.7796 1.7821 1.7782 2.1594 1.7444 1.7788 1.7876 2.1457 1.7049 1.7808 1.7795 2.1457 1.7062 1.7842 2.1557 1.7475 1.7826 2.1582 1.7426 2.1592 1.7448 2.1453 1.7072 2.1608 3.8197 1.0874 1.0851 1.4805 1.0853 1.3256 1.0814 1.0838 1.0809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 6 6 7 7 7 10 11 5 5 5 6 6 8 8 9 9 12 1 1 1 4 4 7 7 10 10 13 3 3 3 5 5 9 9 10 10 14 2 2 2 4 4 9 9 9 10 15 1 1 1 2 2 7 7 8 8 16 1 1 1 3 3 3 6 6 8 17 2 2 2 6 6 6 7 7 9 18 2 2 2 4 4 5 5 5 8 19 1 1 1 3 3 3 4 4 5 20 22 21 21 21 23 23 24 22 22 26 25 25 28 3 3 3 4 4 4 7 7 8 9 1 1 1 2 2 5 5 6 6 10 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 21 22 22 22 22 22 22 25 25 25 27 27 27 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 6 11 31 10 11 10 11 31 11 31 6 8 12 9 12 12 31 12 31 31 4 13 30 7 13 10 13 13 30 30 5 9 14 14 30 10 14 14 30 30 4 10 15 15 31 10 15 31 15 31 2 8 16 7 16 16 31 16 31 31 8 17 30 6 8 17 17 30 17 30 7 18 30 9 18 30 9 18 18 30 4 19 30 8 19 8 19 30 19 30 4 5 20 5 20 31 20 31 20 31 30 23 24 25 24 25 25 26 27 27 28 29 29 8 9 21 7 8 21 9 21 21 21 2 5 32 10 32 6 32 10 32 32 107.9492 125.4193 103.924 108.042 120.2556 108.1005 125.3864 103.9427 120.1197 121.8278 107.9511 107.9273 120.2871 107.9401 120.2922 125.3686 103.7879 125.3509 103.7627 122.0686 107.9607 121.6887 106.2057 108.073 121.7539 108.1338 121.6929 121.6088 106.1781 123.8681 108.2678 108.0202 121.8962 120.8995 106.2942 108.176 122.0055 120.8617 106.2926 124.6514 107.9132 108.0278 120.1904 125.5117 103.8074 107.9054 125.4654 103.7972 120.2633 121.879 108.0144 107.9114 120.3533 108.116 120.0194 125.4687 103.9337 125.427 103.8451 121.8132 108.0057 120.3202 106.0531 108.0931 107.8155 122.2786 120.3032 106.0326 122.3349 125.669 108.2318 121.6318 106.289 108.0595 121.5331 106.3004 108.136 121.5115 121.8567 123.8069 108.2264 121.0081 106.3008 107.955 121.8103 108.2301 120.8523 106.3125 122.0921 124.5689 107.9609 107.9646 120.2489 107.995 125.3783 103.8518 125.4085 103.7725 120.2377 121.9799 70.4359 103.3743 105.907 110.4079 110.7303 112.8055 112.963 116.1805 123.6072 120.2079 121.1053 121.3831 117.5105 111.5953 111.5774 117.9302 111.5591 111.5464 138.3031 111.5802 100.6887 106.7312 129.4106 115.8398 115.8391 117.0148 115.8752 116.9849 115.8724 117.0059 115.7944 116.9829 117.0585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 11 11 11 31 31 31 3 3 3 10 10 10 11 11 11 10 10 10 11 11 11 31 31 31 6 6 6 7 7 7 11 11 11 3 3 3 7 7 7 11 11 11 6 6 6 8 8 8 12 12 12 5 5 5 9 9 9 12 12 12 5 5 5 12 12 12 31 31 31 6 6 6 12 12 12 31 31 31 8 8 8 9 9 9 12 12 12 1 1 1 7 7 7 13 13 13 4 4 4 10 10 10 13 13 13 7 7 7 13 13 13 30 30 30 1 1 1 10 10 10 13 13 13 3 3 3 14 14 14 30 30 30 3 3 3 10 10 10 14 14 14 9 9 9 14 14 14 30 30 30 5 5 5 10 10 10 14 14 14 10 10 10 15 15 15 31 31 31 2 2 2 9 9 9 15 15 15 4 4 4 9 9 9 15 15 15 2 2 2 16 16 16 31 31 31 1 1 1 16 16 16 31 31 31 7 7 7 8 8 8 16 16 16 1 1 1 3 3 3 17 17 17 1 1 1 6 6 6 17 17 17 6 6 6 7 7 7 18 18 18 2 2 2 6 6 6 18 18 18 2 2 2 5 5 5 19 19 19 3 3 3 4 4 4 20 20 20 30 30 30 22 22 22 22 22 21 21 23 23 24 24 22 22 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 21 21 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 31 31 31 31 31 31 31 31 31 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 31 31 31 31 31 31 31 31 31 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 30 30 30 30 30 30 30 30 30 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 30 30 30 30 30 30 30 30 30 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 31 31 31 31 31 31 31 31 31 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 31 31 31 31 31 31 31 31 31 8 8 8 8 8 8 8 8 8 30 30 30 30 30 30 30 30 30 9 9 9 9 9 9 9 9 9 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 22 22 22 30 30 30 30 30 25 25 25 25 25 25 27 27 27 4 13 30 4 13 30 4 13 30 2 8 16 2 8 16 2 8 16 8 17 30 8 17 30 8 17 30 4 5 20 4 5 20 4 5 20 2 5 32 2 5 32 2 5 32 4 10 15 4 10 15 4 10 15 1 7 16 1 7 16 1 7 16 7 18 30 7 18 30 7 18 30 4 19 30 4 19 30 4 19 30 1 10 32 1 10 32 1 10 32 5 9 14 5 9 14 5 9 14 6 8 17 6 8 17 6 8 17 5 20 31 5 20 31 5 20 31 8 9 21 8 9 21 8 9 21 2 15 31 2 15 31 2 15 31 2 8 19 2 8 19 2 8 19 1 20 31 1 20 31 1 20 31 7 8 21 7 8 21 7 8 21 8 19 30 8 19 30 8 19 30 1 3 20 1 3 20 1 3 20 1 6 32 1 6 32 1 6 32 3 17 30 3 17 30 3 17 30 9 18 30 9 18 30 9 18 30 5 10 32 5 10 32 5 10 32 2 9 18 2 9 18 2 9 18 4 9 21 4 9 21 4 9 21 4 5 19 4 5 19 4 5 19 3 4 21 3 4 21 3 4 21 3 7 21 3 7 21 3 7 21 2 6 32 2 6 32 2 6 32 23 24 25 3 4 7 8 9 26 27 26 27 26 27 28 29 28 -63.4917 148.2662 -1.2126 144.8309 -3.4112 -152.89 -2.6312 -150.8732 59.648 63.3942 0.0707 -153.4674 0.0284 -63.2951 143.1668 -143.1957 153.4808 -0.0574 63.288 -149.401 1.1963 -145.1021 2.2089 152.8061 2.3401 149.6511 -59.7517 63.2063 -0.0838 -143.3976 -0.1353 -63.4253 153.2608 -153.5105 143.1994 -0.1145 -66.5826 4.6339 149.045 -4.436 66.7805 -148.8084 144.4743 -144.3093 0.1019 -63.2975 -0.0896 143.281 -0.0537 63.1542 -153.4752 153.261 -143.5311 -0.1605 0.0378 63.3559 -143.2458 -63.2128 0.1053 153.5036 143.4771 -153.2048 0.1935 -63.4511 148.4226 -0.9841 144.9448 -3.1815 -152.5882 -2.6853 -150.8116 59.7817 63.2972 -148.9877 0.9516 -145.0953 2.6199 152.5592 2.4639 150.179 -59.8817 4.5627 -66.5322 148.946 66.6574 -4.4375 -148.9594 -144.4274 144.4777 -0.0441 0.0747 63.4846 -147.3201 -63.2911 0.1188 149.3141 148.2917 -148.2984 0.897 63.1046 -0.1923 -150.3604 -0.2021 -63.499 146.3328 -148.455 148.248 -1.9201 63.4516 -144.899 2.6787 -148.2634 3.3861 150.9638 1.0396 152.6891 -59.7333 1.979 -64.7163 126.0545 64.9161 -1.7791 -171.0084 -146.6585 146.6463 -22.583 63.3709 -144.9953 2.515 -148.8481 2.7857 150.296 1.0688 152.7026 -59.7871 -63.4814 0.0006 149.1149 0.0242 63.5062 -147.3796 147.364 -149.1541 -0.0398 -63.3467 144.9889 -2.5007 148.8692 -2.7952 -150.2848 -0.9838 -152.6482 59.8621 64.9329 -1.7533 -157.0537 1.8039 -64.8823 139.8173 -146.5909 146.723 -8.5774 -63.3362 148.6357 -1.0723 144.9682 -3.0599 -152.7679 -2.4517 -150.4797 59.8122 0.1072 -63.1994 143.4259 63.3271 0.0205 -153.3542 -143.2318 153.4616 0.0868 -4.5825 66.5978 -148.9969 -66.6695 4.5109 148.9161 144.4266 -144.393 0.0122 -63.2648 149.4182 -1.1165 145.1635 -2.1535 -152.6882 -2.364 -149.6809 59.7844 63.47 -148.1662 1.1009 -144.687 3.6768 152.9439 2.6234 150.9871 -59.7458 -66.7404 4.4529 148.846 -4.5805 66.6128 -148.9942 144.2282 -144.5785 -0.1854 0.2212 -63.1476 148.3935 63.5616 0.1928 -148.2661 -146.2907 150.3405 1.8816 -1.8827 64.7398 -154.9567 -64.8434 1.779 142.0826 146.6739 -146.7036 -6.4001 -63.5516 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1562.9129699999999 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0.6163 0.7971 0.4719 0.3768 -0.0149 -0.0115 0.0264 -2.547 -1.97 4.517 -0.909 -0.703 1.612 -0.85 -0.657 1.507 4 B 11 -0.0466 0.9718 0.2311 0.2841 -0.2089 0.9358 0.9577 0.1093 -0.2663 -0.0046 -0.0042 0.0089 -0.796 -0.728 1.523 -0.284 -0.26 0.543 -0.265 -0.243 0.508 5 B 11 0.5806 0.7397 0.3403 0.2287 -0.5492 0.8038 0.7814 -0.3888 -0.488 -0.0045 -0.0044 0.0089 -0.771 -0.754 1.525 -0.275 -0.269 0.544 -0.257 -0.252 0.509 6 B 11 0.2885 -0.1659 0.943 0.9064 0.3647 -0.2132 -0.3085 0.9162 0.2556 -0.0143 -0.011 0.0253 -2.454 -1.878 4.332 -0.876 -0.67 1.546 -0.819 -0.626 1.445 7 B 11 0.1215 0.9718 -0.2022 0.9712 -0.0743 0.2266 -0.2052 0.2239 0.9528 -0.0149 -0.0115 0.0264 -2.555 -1.968 4.522 -0.912 -0.702 1.614 -0.852 -0.656 1.508 8 B 11 0.3685 0.4341 0.8221 0.7796 -0.626 -0.0189 0.5065 0.6478 -0.5691 -0.015 -0.0117 0.0267 -2.565 -2.01 4.575 -0.915 -0.717 1.632 -0.856 -0.67 1.526 9 B 11 -0.0051 -0.2042 0.9789 0.158 0.9665 0.2024 0.9874 -0.1557 -0.0274 -0.0046 -0.0044 0.009 -0.791 -0.757 1.548 -0.282 -0.27 0.552 -0.264 -0.253 0.516 10 B 11 -0.0162 0.0822 0.9965 0.7405 0.6707 -0.0433 -0.6719 0.7372 -0.0718 -0.0023 -0.0023 0.0046 -0.248 -0.245 0.493 -0.088 -0.087 0.176 -0.083 -0.082 0.164 11 I 127 -0.5009 0.8503 -0.1612 0.671 0.4992 0.5483 -0.5467 -0.1665 0.8206 -0.0024 -0.0024 0.0049 -0.262 -0.259 0.521 -0.094 -0.092 0.186 -0.088 -0.086 0.174 12 I 127 0.9377 -0.1969 -0.2864 0.3031 0.8665 0.3967 0.17 -0.4587 0.8721 -0.008 -0.0073 0.0153 -0.861 -0.784 1.645 -0.307 -0.28 0.587 -0.287 -0.261 0.549 13 I 127 0.9437 -0.1369 -0.3011 -0.1209 0.7047 -0.6991 0.3079 0.6962 0.6485 -0.0081 -0.0072 0.0153 -0.87 -0.771 1.641 -0.31 -0.275 0.585 -0.29 -0.257 0.547 14 I 127 -0.5391 0.7686 -0.3445 -0.0512 0.3783 0.9243 0.8407 0.5159 -0.1646 -0.0024 -0.0024 0.0049 -0.263 -0.26 0.523 -0.094 -0.093 0.187 -0.088 -0.087 0.174 15 I 127 0.6177 -0.3289 0.7144 0.6492 0.7259 -0.2272 -0.4438 0.6041 0.6618 -0.0024 -0.0023 0.0047 -0.254 -0.247 0.5 -0.09 -0.088 0.178 -0.085 -0.082 0.167 16 I 127 0.8849 -0.261 -0.3858 0.3452 -0.1888 0.9194 0.3128 0.9467 0.077 -0.007 -0.0069 0.0139 -0.755 -0.742 1.498 -0.27 -0.265 0.534 -0.252 -0.248 0.5 17 I 127 0.9054 -0.1741 -0.3872 0.1078 0.9764 -0.187 0.4106 0.1276 0.9028 -0.0083 -0.0071 0.0153 -0.89 -0.759 1.65 -0.318 -0.271 0.589 -0.297 -0.253 0.55 18 I 127 0.909 -0.1467 -0.39 0.4144 0.416 0.8094 -0.0435 0.8974 -0.439 -0.0084 -0.007 0.0155 -0.905 -0.758 1.663 -0.323 -0.27 0.593 -0.302 -0.253 0.555 19 I 127 -0.2247 0.7365 0.638 0.3172 0.6744 -0.6668 0.9214 -0.0525 0.3851 -0.0024 -0.0023 0.0047 -0.256 -0.253 0.508 -0.091 -0.09 0.181 -0.085 -0.084 0.17 20 I 127 0.0429 0.4117 0.9103 0.0192 0.9106 -0.4128 0.9989 -0.0352 -0.0311 -0.006 -0.0035 0.0095 -0.644 -0.373 1.016 -0.23 -0.133 0.363 -0.215 -0.124 0.339 21 I 127 -0.3451 -0.446 0.8258 0.3906 0.7318 0.5585 0.8534 -0.5153 0.0784 -0.0045 -0.0023 0.0068 -0.606 -0.312 0.918 -0.216 -0.111 0.328 -0.202 -0.104 0.306 22 C 13 -0.1524 0.4859 0.8606 0.5603 0.7598 -0.3298 0.8142 -0.4319 0.388 -0.006 -0.0055 0.0116 -3.222 -2.943 6.165 -1.15 -1.05 2.2 -1.075 -0.982 2.056 23 H 1 0.0914 0.4602 0.8831 0.4371 0.7782 -0.4508 0.8947 -0.4273 0.13 -0.0017 -0.0015 0.0032 -0.903 -0.784 1.686 -0.322 -0.28 0.602 -0.301 -0.261 0.563 24 H 1 0.4976 0.6911 -0.5242 0.371 0.3767 0.8488 0.7841 -0.6168 -0.069 -0.0042 -0.0033 0.0074 -0.558 -0.436 0.995 -0.199 -0.156 0.355 -0.186 -0.146 0.332 25 C 13 0.5364 0.6661 -0.5183 0.6509 0.0644 0.7564 -0.5372 0.7431 0.399 -0.0064 -0.0063 0.0127 -3.428 -3.338 6.766 -1.223 -1.191 2.414 -1.143 -1.113 2.257 26 H 1 -0.424 -0.6056 0.6734 0.6627 0.2993 0.6865 -0.6173 0.7373 0.2744 -0.0021 -0.001 0.0031 -0.281 -0.14 0.421 -0.1 -0.05 0.15 -0.094 -0.047 0.141 27 C 13 0.371 -0.214 0.9036 0.778 0.603 -0.1766 -0.5071 0.7685 0.3902 -0.001 -0.001 0.002 -0.559 -0.53 1.088 -0.199 -0.189 0.388 -0.186 -0.177 0.363 28 H 1 0.0912 -0.1663 0.9819 0.6882 0.7231 0.0585 0.7197 -0.6704 -0.1804 -9.0E-4 -8.0E-4 0.0017 -0.464 -0.42 0.884 -0.166 -0.15 0.315 -0.155 -0.14 0.295 29 H 1 0.3533 0.1949 0.915 0.1112 0.9624 -0.2479 0.9289 -0.1893 -0.3183 -0.1788 -0.1787 0.3575 -30.614 -30.595 61.209 -10.924 -10.917 21.841 -10.212 -10.205 20.417 30 B 11 0.17 0.9811 -0.0927 0.3315 0.0317 0.9429 0.928 -0.191 -0.3198 -0.0046 -0.0045 0.0091 -0.613 -0.602 1.215 -0.219 -0.215 0.433 -0.204 -0.201 0.405 31 C 13 1.0562 0.7586 -0.9637 1.6185 -416.3448 -415.2226 -418.2771 -6.2388 1.1864 0.9663 0.2700 1.3922 -1.6623 -6.2388 1.1864 0.9663 91.9673 -55.4238 -16.1284 -9.5086 0.8409 -38.7221 17.5001 -18.2776 4.2146 3.9463 -13557.5571 -11295.4524 -10421.6499 158.3901 300.3725 264.6275 -56.8670 139.1931 -82.0210 -3982.6586 -3998.2199 -3593.6109 -60.1116 6.9061 102.5737 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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) 0 2-A -3703.9796213 0.755762 0. 0.750028 2.066E-9 7.576E-6 3.3580818,-2.4189342,-0.9391476,3.8018181,0.0881998,0.8134966 C01 [X(C4H6B11I11)] -0.3381153 0.5359638 0.0624949 0.000002524 -0.000007596 0.000003553 0.000014609 -0.000006620 -0.000001297 -0.000008486 0.000001336 -0.000003787 -0.000017967 -0.000002590 0.000008598 -0.000014767 0.000000258 0.000005324 0.000007630 0.000015948 -0.000005246 -0.000024304 0.000006856 0.000016322 -0.000000946 -0.000021802 -0.000002351 -0.000003286 0.000000892 -0.000006714 0.000012234 -0.000000957 0.000006450 -0.000001747 0.000004667 0.000002147 -0.000002119 0.000005636 -0.000002725 0.000001619 -0.000002231 0.000002964 0.000004280 -0.000006662 -0.000002161 0.000006327 -0.000000171 -0.000002796 0.000001090 0.000000162 0.000002046 -0.000004762 0.000000995 0.000001927 0.000002293 0.000006050 -0.000000988 0.000004744 -0.000004293 0.000001194 -0.000003649 0.000002820 0.000000340 0.000004597 -0.000004277 -0.000000243 -0.000006304 0.000002005 -0.000000834 0.000005582 0.000000529 -0.000004552 0.000001260 -0.000006393 0.000000756 -0.000004606 -0.000006820 -0.000002421 -0.000000016 -0.000004524 0.000001115 0.000001854 -0.000005676 0.000000580 0.000001880 -0.000004806 -0.000002316 0.000000859 -0.000006092 -0.000002060 0.000021607 0.000030647 -0.000011446 -0.000006757 0.000001802 -0.000002210 0.000004728 0.000010906 0.000000833 1562.9129699999999 AuxInfo=1/0/N:27,25,22,21;31,30,1,6,10,2,5,7,3,8,4,9,11,16,20,12,15,17,13,18,14,19/E:;(3,4,5,6,7)(8,9,10,11,12)(13,14,15,16,17)(18,19,20,21,22)/CRV:1.3,2.3;1.6,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6/rA:32nB6B6B6B6B6B6B6B6B6B6IIIIIIIIIIICHHC3HC3HHB5C6H/rB:;s1;s3;s2s4;s1s2;s1s3s6;s2s6s7;s2s4s5s8;s1s3s4s5;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;;s21;s22;s22;s22;s25;s25;s27;s27;s3s4s7s8s9;s1s2s5s6s10;s31;/rC:-1.1858,-1.1981,-.2208;-.6294,1.3495,1.0288;.4292,-1.1811,-.9707;.8688,.5173,-1.2912;-.469,1.5534,-.7398;-1.0731,-.3513,1.349;.2651,-1.3867,.7937;.6097,.1867,1.5611;.9803,1.3627,.2736;-.8112,-.0223,-1.5117;-2.6863,-2.699,-.5341;-1.45,2.9266,2.2299;1.1051,-2.7862,-2.2394;2.0824,1.0815,-2.9859;-1.1013,3.3769,-1.6775;-2.4371,-.8242,2.9365;.6694,-3.2621,1.7767;1.5163,.3141,3.5155;2.3404,3.011,.5823;-1.8549,-.104,-3.3842;4.6788,-2.0108,1.2924;4.9854,.1261,1.2002;4.0855,.5293,1.6585;5.8546,.3288,1.8173;5.1594,.5626,-.2038;4.2955,.4495,-.8509;6.284,1.0806,-.6771;6.3598,1.4061,-1.7055;7.1589,1.1997,-.0485;1.4656,-.3068,.1256;-1.584,.4539,-.0658;-2.631,.7147,-.1307; Gaussian 16 GINC-PAUL09 MR11XIBY Title AS64L-G16RevC.01 90 C1[X(C4H6B11I11)] UM062X def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/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 1562.9129699999999 AuxInfo=1/0/N:27,25,22,21;31,30,1,6,10,2,5,7,3,8,4,9,11,16,20,12,15,17,13,18,14,19/E:;(3,4,5,6,7)(8,9,10,11,12)(13,14,15,16,17)(18,19,20,21,22)/CRV:1.3,2.3;1.6,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6/rA:32nB6B6B6B6B6B6B6B6B6B6IIIIIIIIIIICHHC3HC3HHB5C6H/rB:;s1;s3;s2s4;s1s2;s1s3s6;s2s6s7;s2s4s5s8;s1s3s4s5;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;;s21;s22;s22;s22;s25;s25;s27;s27;s3s4s7s8s9;s1s2s5s6s10;s31;/rC:-1.1858,-1.1981,-.2208;-.6294,1.3495,1.0288;.4292,-1.1811,-.9707;.8688,.5173,-1.2912;-.469,1.5534,-.7398;-1.0731,-.3513,1.349;.2651,-1.3867,.7937;.6097,.1867,1.5611;.9803,1.3627,.2736;-.8112,-.0223,-1.5117;-2.6863,-2.699,-.5341;-1.45,2.9266,2.2299;1.1051,-2.7862,-2.2394;2.0824,1.0815,-2.9859;-1.1013,3.3769,-1.6775;-2.4371,-.8242,2.9365;.6694,-3.2621,1.7767;1.5163,.3141,3.5155;2.3404,3.011,.5823;-1.8549,-.104,-3.3842;4.6788,-2.0108,1.2924;4.9854,.1261,1.2002;4.0855,.5293,1.6585;5.8546,.3288,1.8173;5.1594,.5626,-.2038;4.2955,.4495,-.8509;6.284,1.0806,-.6771;6.3598,1.4061,-1.7055;7.1589,1.1997,-.0485;1.4656,-.3068,.1256;-1.584,.4539,-.0658;-2.631,.7147,-.1307; Title Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 2 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 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 21 21 22 22 22 25 25 27 27 31 3 6 7 10 11 31 5 6 8 9 12 31 4 7 10 13 30 5 9 10 14 30 9 10 15 31 7 8 16 31 8 17 30 9 18 30 19 30 20 31 22 30 23 24 25 26 27 28 29 32 1.7807 1.7872 1.7804 1.7859 2.1452 1.7064 1.7876 1.7867 1.7807 1.7781 2.1456 1.7064 1.7834 1.7839 1.7816 2.1548 1.7436 1.7796 1.7821 1.7782 2.1594 1.7444 1.7788 1.7876 2.1457 1.7049 1.7808 1.7795 2.1457 1.7062 1.7842 2.1557 1.7475 1.7826 2.1582 1.7426 2.1592 1.7448 2.1453 1.7072 2.1608 3.8197 1.0874 1.0851 1.4805 1.0853 1.3256 1.0814 1.0838 1.0809 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 6 6 7 7 7 10 11 5 5 5 6 6 8 8 9 9 12 1 1 1 4 4 7 7 10 10 13 3 3 3 5 5 9 9 10 10 14 2 2 2 4 4 9 9 9 10 15 1 1 1 2 2 7 7 8 8 16 1 1 1 3 3 3 6 6 8 17 2 2 2 6 6 6 7 7 9 18 2 2 2 4 4 5 5 5 8 19 1 1 1 3 3 3 4 4 5 20 22 21 21 21 23 23 24 22 22 26 25 25 28 3 3 3 4 4 4 7 7 8 9 1 1 1 2 2 5 5 6 6 10 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 21 22 22 22 22 22 22 25 25 25 27 27 27 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 6 11 31 10 11 10 11 31 11 31 6 8 12 9 12 12 31 12 31 31 4 13 30 7 13 10 13 13 30 30 5 9 14 14 30 10 14 14 30 30 4 10 15 15 31 10 15 31 15 31 2 8 16 7 16 16 31 16 31 31 8 17 30 6 8 17 17 30 17 30 7 18 30 9 18 30 9 18 18 30 4 19 30 8 19 8 19 30 19 30 4 5 20 5 20 31 20 31 20 31 30 23 24 25 24 25 25 26 27 27 28 29 29 8 9 21 7 8 21 9 21 21 21 2 5 32 10 32 6 32 10 32 32 107.9492 125.4193 103.924 108.042 120.2556 108.1005 125.3864 103.9427 120.1197 121.8278 107.9511 107.9273 120.2871 107.9401 120.2922 125.3686 103.7879 125.3509 103.7627 122.0686 107.9607 121.6887 106.2057 108.073 121.7539 108.1338 121.6929 121.6088 106.1781 123.8681 108.2678 108.0202 121.8962 120.8995 106.2942 108.176 122.0055 120.8617 106.2926 124.6514 107.9132 108.0278 120.1904 125.5117 103.8074 107.9054 125.4654 103.7972 120.2633 121.879 108.0144 107.9114 120.3533 108.116 120.0194 125.4687 103.9337 125.427 103.8451 121.8132 108.0057 120.3202 106.0531 108.0931 107.8155 122.2786 120.3032 106.0326 122.3349 125.669 108.2318 121.6318 106.289 108.0595 121.5331 106.3004 108.136 121.5115 121.8567 123.8069 108.2264 121.0081 106.3008 107.955 121.8103 108.2301 120.8523 106.3125 122.0921 124.5689 107.9609 107.9646 120.2489 107.995 125.3783 103.8518 125.4085 103.7725 120.2377 121.9799 70.4359 103.3743 105.907 110.4079 110.7303 112.8055 112.963 116.1805 123.6072 120.2079 121.1053 121.3831 117.5105 111.5953 111.5774 117.9302 111.5591 111.5464 138.3031 111.5802 100.6887 106.7312 129.4106 115.8398 115.8391 117.0148 115.8752 116.9849 115.8724 117.0059 115.7944 116.9829 117.0585 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 6 6 6 11 11 11 31 31 31 3 3 3 10 10 10 11 11 11 10 10 10 11 11 11 31 31 31 6 6 6 7 7 7 11 11 11 3 3 3 7 7 7 11 11 11 6 6 6 8 8 8 12 12 12 5 5 5 9 9 9 12 12 12 5 5 5 12 12 12 31 31 31 6 6 6 12 12 12 31 31 31 8 8 8 9 9 9 12 12 12 1 1 1 7 7 7 13 13 13 4 4 4 10 10 10 13 13 13 7 7 7 13 13 13 30 30 30 1 1 1 10 10 10 13 13 13 3 3 3 14 14 14 30 30 30 3 3 3 10 10 10 14 14 14 9 9 9 14 14 14 30 30 30 5 5 5 10 10 10 14 14 14 10 10 10 15 15 15 31 31 31 2 2 2 9 9 9 15 15 15 4 4 4 9 9 9 15 15 15 2 2 2 16 16 16 31 31 31 1 1 1 16 16 16 31 31 31 7 7 7 8 8 8 16 16 16 1 1 1 3 3 3 17 17 17 1 1 1 6 6 6 17 17 17 6 6 6 7 7 7 18 18 18 2 2 2 6 6 6 18 18 18 2 2 2 5 5 5 19 19 19 3 3 3 4 4 4 20 20 20 30 30 30 22 22 22 22 22 21 21 23 23 24 24 22 22 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 21 21 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 31 31 31 31 31 31 31 31 31 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 31 31 31 31 31 31 31 31 31 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 30 30 30 30 30 30 30 30 30 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 30 30 30 30 30 30 30 30 30 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 31 31 31 31 31 31 31 31 31 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 31 31 31 31 31 31 31 31 31 8 8 8 8 8 8 8 8 8 30 30 30 30 30 30 30 30 30 9 9 9 9 9 9 9 9 9 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 22 22 22 30 30 30 30 30 25 25 25 25 25 25 27 27 27 27 4 13 30 4 13 30 4 13 30 2 8 16 2 8 16 2 8 16 8 17 30 8 17 30 8 17 30 4 5 20 4 5 20 4 5 20 2 5 32 2 5 32 2 5 32 4 10 15 4 10 15 4 10 15 1 7 16 1 7 16 1 7 16 7 18 30 7 18 30 7 18 30 4 19 30 4 19 30 4 19 30 1 10 32 1 10 32 1 10 32 5 9 14 5 9 14 5 9 14 6 8 17 6 8 17 6 8 17 5 20 31 5 20 31 5 20 31 8 9 21 8 9 21 8 9 21 2 15 31 2 15 31 2 15 31 2 8 19 2 8 19 2 8 19 1 20 31 1 20 31 1 20 31 7 8 21 7 8 21 7 8 21 8 19 30 8 19 30 8 19 30 1 3 20 1 3 20 1 3 20 1 6 32 1 6 32 1 6 32 3 17 30 3 17 30 3 17 30 9 18 30 9 18 30 9 18 30 5 10 32 5 10 32 5 10 32 2 9 18 2 9 18 2 9 18 4 9 21 4 9 21 4 9 21 4 5 19 4 5 19 4 5 19 3 4 21 3 4 21 3 4 21 3 7 21 3 7 21 3 7 21 2 6 32 2 6 32 2 6 32 23 24 25 3 4 7 8 9 26 27 26 27 26 27 28 29 28 29 -63.4917 148.2662 -1.2126 144.8309 -3.4112 -152.89 -2.6312 -150.8732 59.648 63.3942 0.0707 -153.4674 0.0284 -63.2951 143.1668 -143.1957 153.4808 -0.0574 63.288 -149.401 1.1963 -145.1021 2.2089 152.8061 2.3401 149.6511 -59.7517 63.2063 -0.0838 -143.3976 -0.1353 -63.4253 153.2608 -153.5105 143.1994 -0.1145 -66.5826 4.6339 149.045 -4.436 66.7805 -148.8084 144.4743 -144.3093 0.1019 -63.2975 -0.0896 143.281 -0.0537 63.1542 -153.4752 153.261 -143.5311 -0.1605 0.0378 63.3559 -143.2458 -63.2128 0.1053 153.5036 143.4771 -153.2048 0.1935 -63.4511 148.4226 -0.9841 144.9448 -3.1815 -152.5882 -2.6853 -150.8116 59.7817 63.2972 -148.9877 0.9516 -145.0953 2.6199 152.5592 2.4639 150.179 -59.8817 4.5627 -66.5322 148.946 66.6574 -4.4375 -148.9594 -144.4274 144.4777 -0.0441 0.0747 63.4846 -147.3201 -63.2911 0.1188 149.3141 148.2917 -148.2984 0.897 63.1046 -0.1923 -150.3604 -0.2021 -63.499 146.3328 -148.455 148.248 -1.9201 63.4516 -144.899 2.6787 -148.2634 3.3861 150.9638 1.0396 152.6891 -59.7333 1.979 -64.7163 126.0545 64.9161 -1.7791 -171.0084 -146.6585 146.6463 -22.583 63.3709 -144.9953 2.515 -148.8481 2.7857 150.296 1.0688 152.7026 -59.7871 -63.4814 0.0006 149.1149 0.0242 63.5062 -147.3796 147.364 -149.1541 -0.0398 -63.3467 144.9889 -2.5007 148.8692 -2.7952 -150.2848 -0.9838 -152.6482 59.8621 64.9329 -1.7533 -157.0537 1.8039 -64.8823 139.8173 -146.5909 146.723 -8.5774 -63.3362 148.6357 -1.0723 144.9682 -3.0599 -152.7679 -2.4517 -150.4797 59.8122 0.1072 -63.1994 143.4259 63.3271 0.0205 -153.3542 -143.2318 153.4616 0.0868 -4.5825 66.5978 -148.9969 -66.6695 4.5109 148.9161 144.4266 -144.393 0.0122 -63.2648 149.4182 -1.1165 145.1635 -2.1535 -152.6882 -2.364 -149.6809 59.7844 63.47 -148.1662 1.1009 -144.687 3.6768 152.9439 2.6234 150.9871 -59.7458 -66.7404 4.4529 148.846 -4.5805 66.6128 -148.9942 144.2282 -144.5785 -0.1854 0.2212 -63.1476 148.3935 63.5616 0.1928 -148.2661 -146.2907 150.3405 1.8816 -1.8827 64.7398 -154.9567 -64.8434 1.779 142.0826 146.6739 -146.7036 -6.4001 -63.5516 -0.1105 147.4395 -0.1198 63.3214 -149.1287 148.2081 -148.3508 -0.8008 -64.9859 1.7198 164.8472 -1.9373 64.7684 -132.1041 146.4476 -146.8467 16.2807 64.9471 -1.719 -127.3925 1.7946 -64.8715 169.455 -146.4782 146.8556 21.1822 66.5676 -4.5719 -148.9373 4.453 -66.6865 148.9481 -144.4545 144.406 0.0406 44.3599 160.8526 -76.5407 148.5477 71.0703 -148.2119 -84.9858 -18.4536 65.8312 -114.9319 -49.267 129.9698 -175.7936 3.4433 -178.6494 0.9565 0.5581 -179.836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00163 0.00326 0.00392 0.00716 0.00973 0.01147 0.01173 0.01178 0.01185 0.01247 0.01381 0.01409 0.01469 0.01484 0.01486 0.01538 0.01604 0.01734 0.01752 0.01819 0.01903 0.01947 0.02057 0.02141 0.02153 0.02190 0.02227 0.02261 0.02318 0.02357 0.02492 0.02493 0.02529 0.02632 0.02783 0.02804 0.02849 0.02899 0.03047 0.03162 0.03402 0.03410 0.03743 0.03757 0.03871 0.03878 0.03968 0.04157 0.04526 0.05533 0.05989 0.06251 0.06945 0.07091 0.07121 0.07171 0.07269 0.08428 0.08616 0.08714 0.08927 0.09333 0.09415 0.09662 0.10316 0.10768 0.11172 0.13149 0.14500 0.14889 0.14927 0.14983 0.15186 0.15386 0.15436 0.15478 0.15521 0.15583 0.15745 0.15989 0.18122 0.19594 0.33362 0.35167 0.35633 0.36076 0.36126 0.36530 0.36699 0.64745 Angle between quadratic step and forces= 48.61 degrees. 1 2 0.00011556 0.00000002 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 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 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 3.36503 3.37739 3.36448 3.37479 4.05393 3.22454 3.37804 3.37633 3.36495 3.36015 4.05452 3.22458 3.37010 3.37114 3.36672 4.07191 3.29498 3.36305 3.36759 3.36034 4.08062 3.29642 3.36140 3.37806 4.05485 3.22173 3.36515 3.36271 4.05486 3.22427 3.37160 4.07368 3.30225 3.36868 4.07847 3.29295 4.08034 3.29729 4.05402 3.22610 4.08331 7.21814 2.05485 2.05051 2.79778 2.05090 2.50494 2.04353 2.04818 2.04265 1.88407 2.18898 1.81382 1.88569 2.09886 1.88671 2.18841 1.81414 2.09648 2.12630 1.88410 1.88369 2.09941 1.88391 2.09950 2.18810 1.81144 2.18779 1.81100 2.13050 1.88427 2.12387 1.85364 1.88623 2.12501 1.88729 2.12394 2.12247 1.85316 2.16191 1.88963 1.88531 2.12749 2.11009 1.85518 1.88803 2.12940 2.10943 1.85516 2.17558 1.88344 1.88544 2.09772 2.19059 1.81178 1.88330 2.18978 1.81160 2.09899 2.12719 1.88521 1.88341 2.10056 1.88698 2.09473 2.18984 1.81399 2.18911 1.81244 2.12604 1.88505 2.09998 1.85098 1.88658 1.88174 2.13416 2.09969 1.85062 2.13515 2.19334 1.88900 2.12288 1.85509 1.88599 2.12115 1.85529 1.88733 2.12078 2.12680 2.16084 1.88891 2.11199 1.85530 1.88417 2.12599 1.88897 2.10927 1.85550 2.13091 2.17414 1.88427 1.88434 2.09874 1.88487 2.18826 1.81256 2.18879 1.81117 2.09854 2.12895 1.22934 1.80422 1.84843 1.92698 1.93261 1.96883 1.97158 2.02773 2.15735 2.09802 2.11369 2.11854 2.05094 1.94771 1.94739 2.05827 1.94707 1.94685 2.41384 1.94744 1.75735 1.86281 2.25864 2.02179 2.02177 2.04229 2.02240 2.04177 2.02235 2.04214 2.02099 2.04174 2.04306 -1.10814 2.58773 -0.02116 2.52778 -0.05954 -2.66843 -0.04592 -2.63323 1.04105 1.10644 0.00123 -2.67851 0.00050 -1.10471 2.49873 -2.49924 2.67874 -0.00100 1.10458 -2.60754 0.02088 -2.53251 0.03855 2.66697 0.04084 2.61190 -1.04286 1.10316 -0.00146 -2.50276 -0.00236 -1.10698 2.67491 -2.67926 2.49930 -0.00200 -1.16209 0.08088 2.60133 -0.07742 1.16554 -2.59720 2.52155 -2.51867 0.00178 -1.10475 -0.00156 2.50072 -0.00094 1.10225 -2.67865 2.67491 -2.50509 -0.00280 0.00066 1.10577 -2.50011 -1.10327 0.00184 2.67914 2.50415 -2.67393 0.00338 -1.10743 2.59046 -0.01718 2.52976 -0.05553 -2.66317 -0.04687 -2.63216 1.04339 1.10474 -2.60033 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-0.00002 -0.00001 -0.00007 -0.00001 -0.00011 -0.00007 0.00000 0.00004 -0.00007 -0.00004 0.00004 0.00014 -0.00004 0.00002 0.00010 -0.00002 -0.00005 -0.00001 -0.00008 -0.00002 0.00004 0.00005 0.00002 -0.00004 0.00000 -0.00004 -0.00009 -0.00005 -0.00001 -0.00007 -0.00003 -0.00005 -0.00008 0.00008 -0.00003 -0.00006 0.00010 -0.00001 -0.00004 0.00012 -0.00005 0.00002 -0.00005 -0.00003 0.00003 -0.00003 -0.00004 0.00003 -0.00004 -0.00002 -0.00003 0.00005 0.00001 -0.00000 0.00008 -0.00001 -0.00003 0.00005 0.00001 -0.00000 0.00001 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 -0.00005 -0.00010 0.00006 -0.00004 -0.00009 0.00008 0.00011 0.00006 0.00022 0.00008 0.00008 0.00001 0.00005 0.00005 -0.00002 -0.00010 -0.00010 -0.00017 0.00000 -0.00002 0.00010 -0.00010 -0.00012 0.00001 -0.00002 -0.00005 0.00008 -0.00003 0.00009 -0.00004 0.00009 0.00022 0.00008 -0.00004 0.00009 -0.00004 -0.00000 0.00003 0.00005 0.00003 0.00007 0.00009 -0.00002 0.00002 0.00003 0.00002 0.00005 -0.00009 0.00005 0.00008 -0.00006 0.00010 0.00012 -0.00001 -0.00007 -0.00010 -0.00003 -0.00003 -0.00007 -0.00000 -0.00011 -0.00014 -0.00007 -0.00001 0.00001 0.00002 0.00002 0.00005 0.00005 -0.00007 -0.00005 -0.00004 0.00008 0.00006 -0.00003 0.00009 0.00007 -0.00002 0.00006 0.00004 -0.00005 0.00001 -0.00006 -0.00002 0.00005 -0.00002 0.00002 -0.00004 -0.00010 -0.00007 -0.00002 -0.00002 -0.00015 0.00000 -0.00000 -0.00013 0.00014 0.00014 0.00001 0.00001 -0.00006 0.00004 -0.00011 -0.00018 -0.00008 0.00002 -0.00005 0.00004 -0.00001 0.00010 -0.00018 -0.00006 0.00006 -0.00023 0.00000 0.00012 -0.00017 -0.00000 -0.00004 -0.00000 0.00013 0.00010 0.00013 0.00001 -0.00002 0.00001 0.00008 0.00007 0.00002 0.00005 0.00005 -0.00000 -0.00010 -0.00011 -0.00016 0.00002 0.00002 -0.00006 0.00003 0.00004 -0.00005 -0.00002 -0.00002 -0.00010 -0.00001 -0.00001 -0.00003 0.00000 -0.00000 -0.00002 0.00004 0.00003 0.00001 0.00009 -0.00004 0.00013 -0.00009 -0.00022 -0.00005 0.00007 -0.00007 0.00010 -0.00004 -0.00003 0.00008 -0.00007 -0.00005 0.00006 0.00005 0.00007 0.00018 0.00004 0.00008 0.00002 0.00005 0.00009 0.00003 -0.00002 0.00001 -0.00005 0.00007 0.00004 0.00013 0.00003 0.00000 0.00010 -0.00000 -0.00003 0.00006 -0.00004 -0.00005 0.00005 -0.00004 -0.00005 0.00005 0.00006 0.00005 0.00016 -0.00011 -0.00013 0.00007 -0.00013 -0.00016 0.00004 0.00005 0.00003 0.00023 -0.00004 0.00002 0.00003 -0.00005 0.00002 0.00002 -0.00011 -0.00004 -0.00004 -0.00005 0.00001 -0.00010 -0.00007 -0.00001 -0.00012 -0.00000 0.00006 -0.00005 -0.00023 -0.00022 -0.00025 0.00016 0.00028 0.00011 0.00001 0.00008 0.00011 0.00011 0.00004 0.00004 0.00003 0.00003 0.00001 0.00001 0.00001 0.00002 3.36502 3.37742 3.36442 3.37478 4.05391 3.22460 3.37801 3.37625 3.36496 3.36009 4.05454 3.22463 3.37009 3.37117 3.36667 4.07192 3.29504 3.36304 3.36755 3.36023 4.08065 3.29637 3.36142 3.37808 4.05483 3.22165 3.36507 3.36269 4.05487 3.22424 3.37146 4.07367 3.30247 3.36875 4.07848 3.29295 4.08033 3.29722 4.05404 3.22611 4.08332 7.21910 2.05483 2.05051 2.79777 2.05090 2.50494 2.04353 2.04818 2.04265 1.88405 2.18898 1.81380 1.88565 2.09890 1.88671 2.18843 1.81412 2.09647 2.12629 1.88409 1.88372 2.09933 1.88395 2.09947 2.18819 1.81144 2.18785 1.81101 2.13038 1.88426 2.12392 1.85368 1.88623 2.12501 1.88727 2.12392 2.12254 1.85315 2.16181 1.88965 1.88532 2.12741 2.11019 1.85521 1.88807 2.12939 2.10948 1.85521 2.17543 1.88341 1.88545 2.09780 2.19050 1.81177 1.88327 2.18972 1.81162 2.09902 2.12729 1.88525 1.88339 2.10051 1.88699 2.09482 2.18974 1.81401 2.18910 1.81248 2.12609 1.88512 2.09996 1.85097 1.88659 1.88173 2.13414 2.09972 1.85061 2.13514 2.19332 1.88899 2.12282 1.85507 1.88595 2.12118 1.85535 1.88736 2.12085 2.12675 2.16085 1.88890 2.11204 1.85533 1.88414 2.12603 1.88896 2.10938 1.85553 2.13085 2.17401 1.88429 1.88434 2.09874 1.88489 2.18831 1.81257 2.18880 1.81117 2.09849 2.12890 1.22910 1.80430 1.84837 1.92696 1.93261 1.96882 1.97159 2.02773 2.15731 2.09807 2.11371 2.11852 2.05094 1.94763 1.94739 2.05816 1.94700 1.94685 2.41389 1.94737 1.75731 1.86285 2.25878 2.02175 2.02179 2.04239 2.02238 2.04173 2.02234 2.04205 2.02097 2.04177 2.04310 -1.10812 2.58770 -0.02116 2.52774 -0.05963 -2.66849 -0.04594 -2.63330 1.04103 1.10639 0.00115 -2.67843 0.00047 -1.10476 2.49883 -2.49925 2.67870 -0.00088 1.10453 -2.60752 0.02083 -2.53254 0.03859 2.66694 0.04080 2.61193 -1.04290 1.10314 -0.00150 -2.50271 -0.00235 -1.10698 2.67499 -2.67928 2.49927 -0.00194 -1.16207 0.08087 2.60134 -0.07739 1.16556 -2.59717 2.52159 -2.51865 0.00181 -1.10480 -0.00166 2.50079 -0.00098 1.10216 -2.67857 2.67501 -2.50503 -0.00258 0.00074 1.10585 -2.50010 -1.10322 0.00188 2.67912 2.50405 -2.67403 0.00321 -1.10743 2.59044 -0.01707 2.52967 -0.05565 -2.66316 -0.04689 -2.63221 1.04347 1.10471 -2.60023 0.01657 -2.53230 0.04594 2.66274 0.04296 2.62121 -1.04518 0.07963 -1.16117 2.59965 1.16342 -0.07738 -2.59975 -2.52075 2.52163 -0.00074 0.00133 1.10806 -2.57131 -1.10459 0.00215 2.60597 2.58828 -2.58817 0.01564 1.10132 -0.00346 -2.62432 -0.00356 -1.10834 2.55399 -2.59114 2.58728 -0.03359 1.10743 -2.52896 0.04677 -2.58766 0.05914 2.63487 0.01807 2.66488 -1.04259 0.03462 -1.12945 2.20003 1.13309 -0.03098 -2.98467 -2.55961 2.55950 -0.39420 1.10604 -2.53071 0.04387 -2.59784 0.04860 2.62318 0.01862 2.66506 -1.04355 -1.10797 -0.00001 2.60240 0.00042 1.10839 -2.57239 2.57213 -2.60309 -0.00069 -1.10559 2.53048 -0.04361 2.59815 -0.04896 -2.62305 -0.01715 -2.66426 1.04484 1.13328 -0.03050 -2.74129 0.03143 -1.13235 2.44005 -2.55849 2.56092 -0.14987 -1.10543 2.59415 -0.01872 2.53030 -0.05331 -2.66617 -0.04278 -2.62639 1.04393 0.00195 -1.10296 2.50328 1.10532 0.00040 -2.67654 -2.49997 2.67830 0.00135 -0.07996 1.16237 -2.60055 -1.16357 0.07877 2.59903 2.52070 -2.52015 0.00012 -1.10419 2.60783 -0.01952 2.53358 -0.03759 -2.66493 -0.04122 -2.61240 1.04345 1.10786 -2.58603 0.01934 -2.52535 0.06395 2.66932 0.04585 2.63515 -1.04266 -1.16488 0.07769 2.59793 -0.08001 1.16256 -2.60038 2.51731 -2.52330 -0.00306 0.00390 -1.10206 2.58997 1.10941 0.00345 -2.58770 -2.55328 2.62395 0.03279 -0.03279 1.12996 -2.70437 -1.13170 0.03105 2.47991 2.55994 -2.56049 -0.11164 -1.10922 -0.00198 2.57336 -0.00213 1.10512 -2.60274 2.58678 -2.58916 -0.01382 -1.13432 0.02988 2.87719 -0.03394 1.13027 -2.30561 2.55604 -2.56293 0.28438 1.13350 -0.02998 -2.22339 0.03128 -1.13221 2.95757 -2.55663 2.56307 0.36966 1.16178 -0.07979 -2.59955 0.07765 -1.16391 2.59951 -2.52121 2.52042 0.00065 0.77400 2.80719 -1.33614 2.59281 1.24069 -2.58668 -1.48327 -0.32199 1.14908 -2.00583 -0.85983 2.26844 -3.06815 0.06013 -3.11801 0.01671 0.00975 -3.13871 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000818 0.000116 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.947840e-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 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 21 21 22 22 22 25 25 27 27 31 3 6 7 10 11 31 5 6 8 9 12 31 4 7 10 13 30 5 9 10 14 30 9 10 15 31 7 8 16 31 8 17 30 9 18 30 19 30 20 31 22 30 23 24 25 26 27 28 29 32 1.7807 1.7872 1.7804 1.7859 2.1452 1.7064 1.7876 1.7867 1.7807 1.7781 2.1456 1.7064 1.7834 1.7839 1.7816 2.1548 1.7436 1.7796 1.7821 1.7782 2.1594 1.7444 1.7788 1.7876 2.1457 1.7049 1.7808 1.7795 2.1457 1.7062 1.7842 2.1557 1.7475 1.7826 2.1582 1.7426 2.1592 1.7448 2.1453 1.7072 2.1608 3.8197 1.0874 1.0851 1.4805 1.0853 1.3256 1.0814 1.0838 1.0809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 6 6 7 7 7 10 11 5 5 5 6 6 8 8 9 9 12 1 1 1 4 4 7 7 10 10 13 3 3 3 5 5 9 9 10 10 14 2 2 2 4 4 9 9 9 10 15 1 1 1 2 2 7 7 8 8 16 1 1 1 3 3 3 6 6 8 17 2 2 2 6 6 6 7 7 9 18 2 2 2 4 4 5 5 5 8 19 1 1 1 3 3 3 4 4 5 20 22 21 21 21 23 23 24 22 22 26 25 25 28 3 3 3 4 4 4 7 7 8 9 1 1 1 2 2 5 5 6 6 10 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 21 22 22 22 22 22 22 25 25 25 27 27 27 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 6 11 31 10 11 10 11 31 11 31 6 8 12 9 12 12 31 12 31 31 4 13 30 7 13 10 13 13 30 30 5 9 14 14 30 10 14 14 30 30 4 10 15 15 31 10 15 31 15 31 2 8 16 7 16 16 31 16 31 31 8 17 30 6 8 17 17 30 17 30 7 18 30 9 18 30 9 18 18 30 4 19 30 8 19 8 19 30 19 30 4 5 20 5 20 31 20 31 20 31 30 23 24 25 24 25 25 26 27 27 28 29 29 8 9 21 7 8 21 9 21 21 21 2 5 32 10 32 6 32 10 32 32 107.9492 125.4193 103.924 108.042 120.2556 108.1005 125.3864 103.9427 120.1197 121.8278 107.9511 107.9273 120.2871 107.9401 120.2922 125.3686 103.7879 125.3509 103.7627 122.0686 107.9607 121.6887 106.2057 108.073 121.7539 108.1338 121.6929 121.6088 106.1781 123.8681 108.2678 108.0202 121.8962 120.8995 106.2942 108.176 122.0055 120.8617 106.2926 124.6514 107.9132 108.0278 120.1904 125.5117 103.8074 107.9054 125.4654 103.7972 120.2633 121.879 108.0144 107.9114 120.3533 108.116 120.0194 125.4687 103.9337 125.427 103.8451 121.8132 108.0057 120.3202 106.0531 108.0931 107.8155 122.2786 120.3032 106.0326 122.3349 125.669 108.2318 121.6318 106.289 108.0595 121.5331 106.3004 108.136 121.5115 121.8567 123.8069 108.2264 121.0081 106.3008 107.955 121.8103 108.2301 120.8523 106.3125 122.0921 124.5689 107.9609 107.9646 120.2489 107.995 125.3783 103.8518 125.4085 103.7725 120.2377 121.9799 70.4359 103.3743 105.907 110.4079 110.7303 112.8055 112.963 116.1805 123.6072 120.2079 121.1053 121.3831 117.5105 111.5953 111.5774 117.9302 111.5591 111.5464 138.3031 111.5802 100.6887 106.7312 129.4106 115.8398 115.8391 117.0148 115.8752 116.9849 115.8724 117.0059 115.7944 116.9829 117.0585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 11 11 11 31 31 31 3 3 3 10 10 10 11 11 11 10 10 10 11 11 11 31 31 31 6 6 6 7 7 7 11 11 11 3 3 3 7 7 7 11 11 11 6 6 6 8 8 8 12 12 12 5 5 5 9 9 9 12 12 12 5 5 5 12 12 12 31 31 31 6 6 6 12 12 12 31 31 31 8 8 8 9 9 9 12 12 12 1 1 1 7 7 7 13 13 13 4 4 4 10 10 10 13 13 13 7 7 7 13 13 13 30 30 30 1 1 1 10 10 10 13 13 13 3 3 3 14 14 14 30 30 30 3 3 3 10 10 10 14 14 14 9 9 9 14 14 14 30 30 30 5 5 5 10 10 10 14 14 14 10 10 10 15 15 15 31 31 31 2 2 2 9 9 9 15 15 15 4 4 4 9 9 9 15 15 15 2 2 2 16 16 16 31 31 31 1 1 1 16 16 16 31 31 31 7 7 7 8 8 8 16 16 16 1 1 1 3 3 3 17 17 17 1 1 1 6 6 6 17 17 17 6 6 6 7 7 7 18 18 18 2 2 2 6 6 6 18 18 18 2 2 2 5 5 5 19 19 19 3 3 3 4 4 4 20 20 20 30 30 30 22 22 22 22 22 21 21 23 23 24 24 22 22 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 21 21 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 31 31 31 31 31 31 31 31 31 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 31 31 31 31 31 31 31 31 31 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 30 30 30 30 30 30 30 30 30 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 30 30 30 30 30 30 30 30 30 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 31 31 31 31 31 31 31 31 31 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 31 31 31 31 31 31 31 31 31 8 8 8 8 8 8 8 8 8 30 30 30 30 30 30 30 30 30 9 9 9 9 9 9 9 9 9 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 22 22 22 30 30 30 30 30 25 25 25 25 25 25 27 27 27 4 13 30 4 13 30 4 13 30 2 8 16 2 8 16 2 8 16 8 17 30 8 17 30 8 17 30 4 5 20 4 5 20 4 5 20 2 5 32 2 5 32 2 5 32 4 10 15 4 10 15 4 10 15 1 7 16 1 7 16 1 7 16 7 18 30 7 18 30 7 18 30 4 19 30 4 19 30 4 19 30 1 10 32 1 10 32 1 10 32 5 9 14 5 9 14 5 9 14 6 8 17 6 8 17 6 8 17 5 20 31 5 20 31 5 20 31 8 9 21 8 9 21 8 9 21 2 15 31 2 15 31 2 15 31 2 8 19 2 8 19 2 8 19 1 20 31 1 20 31 1 20 31 7 8 21 7 8 21 7 8 21 8 19 30 8 19 30 8 19 30 1 3 20 1 3 20 1 3 20 1 6 32 1 6 32 1 6 32 3 17 30 3 17 30 3 17 30 9 18 30 9 18 30 9 18 30 5 10 32 5 10 32 5 10 32 2 9 18 2 9 18 2 9 18 4 9 21 4 9 21 4 9 21 4 5 19 4 5 19 4 5 19 3 4 21 3 4 21 3 4 21 3 7 21 3 7 21 3 7 21 2 6 32 2 6 32 2 6 32 23 24 25 3 4 7 8 9 26 27 26 27 26 27 28 29 28 -63.4917 148.2662 -1.2126 144.8309 -3.4112 -152.89 -2.6312 -150.8732 59.648 63.3942 0.0707 -153.4674 0.0284 -63.2951 143.1668 -143.1957 153.4808 -0.0574 63.288 -149.401 1.1963 -145.1021 2.2089 152.8061 2.3401 149.6511 -59.7517 63.2063 -0.0838 -143.3976 -0.1353 -63.4253 153.2608 -153.5105 143.1994 -0.1145 -66.5826 4.6339 149.045 -4.436 66.7805 -148.8084 144.4743 -144.3093 0.1019 -63.2975 -0.0896 143.281 -0.0537 63.1542 -153.4752 153.261 -143.5311 -0.1605 0.0378 63.3559 -143.2458 -63.2128 0.1053 153.5036 143.4771 -153.2048 0.1935 -63.4511 148.4226 -0.9841 144.9448 -3.1815 -152.5882 -2.6853 -150.8116 59.7817 63.2972 -148.9877 0.9516 -145.0953 2.6199 152.5592 2.4639 150.179 -59.8817 4.5627 -66.5322 148.946 66.6574 -4.4375 -148.9594 -144.4274 144.4777 -0.0441 0.0747 63.4846 -147.3201 -63.2911 0.1188 149.3141 148.2917 -148.2984 0.897 63.1046 -0.1923 -150.3604 -0.2021 -63.499 146.3328 -148.455 148.248 -1.9201 63.4516 -144.899 2.6787 -148.2634 3.3861 150.9638 1.0396 152.6891 -59.7333 1.979 -64.7163 126.0545 64.9161 -1.7791 -171.0084 -146.6585 146.6463 -22.583 63.3709 -144.9953 2.515 -148.8481 2.7857 150.296 1.0688 152.7026 -59.7871 -63.4814 0.0006 149.1149 0.0242 63.5062 -147.3796 147.364 -149.1541 -0.0398 -63.3467 144.9889 -2.5007 148.8692 -2.7952 -150.2848 -0.9838 -152.6482 59.8621 64.9329 -1.7533 -157.0537 1.8039 -64.8823 139.8173 -146.5909 146.723 -8.5774 -63.3362 148.6357 -1.0723 144.9682 -3.0599 -152.7679 -2.4517 -150.4797 59.8122 0.1072 -63.1994 143.4259 63.3271 0.0205 -153.3542 -143.2318 153.4616 0.0868 -4.5825 66.5978 -148.9969 -66.6695 4.5109 148.9161 144.4266 -144.393 0.0122 -63.2648 149.4182 -1.1165 145.1635 -2.1535 -152.6882 -2.364 -149.6809 59.7844 63.47 -148.1662 1.1009 -144.687 3.6768 152.9439 2.6234 150.9871 -59.7458 -66.7404 4.4529 148.846 -4.5805 66.6128 -148.9942 144.2282 -144.5785 -0.1854 0.2212 -63.1476 148.3935 63.5616 0.1928 -148.2661 -146.2907 150.3405 1.8816 -1.8827 64.7398 -154.9567 -64.8434 1.779 142.0826 146.6739 -146.7036 -6.4001 -63.5516 -0.1105 147.4395 -0.1198 63.3214 -149.1287 148.2081 -148.3508 -0.8008 -64.9859 1.7198 164.8472 -1.9373 64.7684 -132.1041 146.4476 -146.8467 16.2807 64.9471 -1.719 -127.3925 1.7946 -64.8715 169.455 -146.4782 146.8556 21.1822 66.5676 -4.5719 -148.9373 4.453 -66.6865 148.9481 -144.4545 144.406 0.0406 44.3599 160.8526 -76.5407 148.5477 71.0703 -148.2119 -84.9858 -18.4536 65.8312 -114.9319 -49.267 129.9698 -175.7936 3.4433 -178.6494 0.9565 0.5581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2TZVPP (5D, 7F) 1279 A 1099 A 1099 2066 1279 181 180 6884.1542789429 32 32 32 1.00e+00 60 F 0.000000 2.891626 0.000000 1.780698 3.394446 0.000000 2.882683 2.884366 1.783383 0.000000 2.890336 1.787581 2.887441 1.779649 0.000000 1.787240 1.786679 2.885596 3.390666 2.890740 0.000000 1.780407 2.888242 1.783928 2.887351 3.396292 1.780761 0.000000 2.883911 1.780656 2.883275 2.883065 2.885437 1.779471 1.784174 0.000000 3.390309 1.778116 2.884865 1.782051 1.778774 2.882888 2.888092 1.782631 0.000000 1.785859 2.892888 1.781590 1.778213 1.787594 2.891467 2.887009 3.391830 2.883526 0.000000 2.145249 4.802461 3.492969 4.853466 4.800131 3.414671 3.492205 4.856001 5.531113 3.411209 0.000000 4.805131 2.145557 5.536088 4.855911 3.415766 3.415095 4.858885 3.492424 3.489951 4.806586 6.388696 0.000000 3.441666 5.549208 2.154765 3.445018 4.853722 4.852886 3.444469 4.850520 4.852199 3.441095 4.158138 7.690242 0.000000 4.850070 4.852127 3.451513 2.159374 3.431763 5.549923 4.866187 4.862497 3.452189 3.429919 6.560716 6.564041 4.058453 0.000000 4.802064 3.414287 4.859726 3.493937 2.145733 4.802130 5.537663 4.857306 3.492460 3.415531 6.382445 3.948697 6.570199 4.137242 0.000000 3.416761 3.410631 4.858953 5.531963 4.800233 2.145738 3.494237 3.492471 4.853119 4.803447 3.952448 3.942427 6.571685 7.689754 6.381469 0.000000 3.419355 4.849034 3.454971 4.871996 5.551425 3.419363 2.155696 3.456104 4.872856 4.847922 4.113070 6.557281 4.067667 6.598907 7.690494 4.115681 0.000000 4.852678 3.443804 4.852161 4.854445 4.856506 3.441164 3.444781 2.158236 3.449201 5.550060 6.568083 4.156610 6.549853 6.570955 6.572720 4.154609 4.065717 0.000000 5.549430 3.432156 4.861901 3.448828 3.430100 4.852378 4.867421 3.453973 2.159223 4.849552 7.688825 4.133889 6.564759 4.064667 4.133538 6.563275 6.600878 4.068981 0.000000 3.413441 4.805112 3.493147 3.490694 3.414710 4.803718 4.857397 5.533043 4.854793 2.145297 3.943072 6.392687 4.155243 4.131161 3.949337 6.388164 6.555948 7.690637 6.560272 0.000000 6.110989 6.287921 4.885621 5.251952 6.582833 5.986824 4.485483 4.632354 5.108519 6.477452 7.619329 7.925897 5.083963 5.882765 8.441424 7.399186 4.228011 4.510981 5.584913 8.258074 0.000000 6.469679 5.749051 5.213479 4.827706 5.962492 6.079139 4.973486 4.390931 4.292790 6.401301 8.357241 7.093494 5.947228 5.182943 7.476405 7.681937 5.517327 4.175024 3.962364 8.237665 2.160796 0.000000 5.856847 4.826922 4.817313 4.364424 5.248253 5.242414 4.360608 3.493971 3.500620 5.859326 7.815779 6.059338 5.921941 5.087916 6.792673 6.783112 5.104836 3.177407 3.219041 7.817794 2.634088 1.087380 0.000000 7.486830 6.610996 6.283897 5.878510 6.930119 6.976755 5.935783 5.253020 5.216344 7.459087 9.361767 7.763781 6.979835 6.153555 8.359985 8.445996 6.307364 4.658853 4.590110 9.310161 2.670517 1.085081 1.787482 0.000000 6.584994 5.970622 5.099336 4.426509 5.740028 6.487759 5.361853 4.894428 4.281646 6.140078 8.503028 7.429387 5.638775 4.180539 7.020577 8.336201 6.221854 5.212232 3.815675 7.730439 3.015302 1.480521 2.149962 2.150079 0.000000 5.758205 5.347705 4.197815 3.455580 4.891990 5.856945 4.724557 4.412697 3.617841 5.170854 7.665441 6.974144 4.751512 3.139274 6.195028 7.829181 5.816374 5.177700 3.526728 6.674693 3.285453 2.188067 2.519438 3.092707 1.085291 0.000000 7.822997 7.125842 6.283331 5.479004 6.769869 7.764243 6.669250 6.164897 5.395608 7.228768 9.735079 8.466055 6.649389 4.794176 7.798549 9.630437 7.510309 6.395069 4.567813 8.658757 4.001526 2.474173 3.254556 2.640381 1.325557 2.093467 0.000000 8.119247 7.505183 6.511915 5.577862 6.898283 8.225992 7.154832 6.724607 5.732101 7.314404 10.002737 8.876489 6.743314 4.476655 7.717014 10.193551 8.142436 7.204939 4.895407 8.519348 4.846500 3.459822 4.154194 3.718361 2.099423 2.430316 1.081391 0.000000 8.684131 7.863887 7.197763 6.447949 7.667361 8.492693 7.411113 6.819741 6.189127 8.194935 10.600172 9.071237 7.572107 5.866259 8.696278 10.251414 8.084195 6.732472 5.186217 9.699261 4.272777 2.726925 3.578983 2.437458 2.104323 3.066881 1.083848 1.851191 0.000000 2.818544 2.819191 1.743630 1.744389 2.819937 2.818448 1.747473 1.742554 1.744849 2.818751 4.836866 4.835670 3.445403 3.462548 4.838387 4.837327 3.477614 3.446667 3.461516 4.835848 3.819676 3.705588 3.148473 4.746508 3.809055 3.087803 5.078090 5.499148 5.891907 0.000000 1.706353 1.706374 2.746792 2.742613 1.704866 1.706208 2.746910 2.744221 2.741725 1.707181 3.372631 3.376796 4.738562 4.728981 3.372642 3.372717 4.720308 4.738947 4.728674 3.375819 6.866043 6.698318 5.926418 7.674291 6.745710 5.931740 7.916618 8.166960 8.774731 3.148851 0.000000 2.399084 2.398746 3.696522 3.692435 2.397615 2.398569 3.695622 3.693697 3.691206 2.400365 3.437891 3.443806 5.537264 5.522887 3.437962 3.437143 5.508732 5.536778 5.522346 3.443466 7.930142 7.754171 6.953200 8.714865 7.792214 6.968902 8.939244 9.153776 9.802273 4.229775 1.080925 0.000000 C4H6B11I11(1-,2) 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 1562.9129699999999 AuxInfo=1/0/N:27,25,22,21;31,30,1,6,10,2,5,7,3,8,4,9,11,16,20,12,15,17,13,18,14,19/E:;(3,4,5,6,7)(8,9,10,11,12)(13,14,15,16,17)(18,19,20,21,22)/CRV:1.3,2.3;1.6,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6/rA:32nB6B6B6B6B6B6B6B6B6B6IIIIIIIIIIICHHC3HC3HHB5C6H/rB:;s1;s3;s2s4;s1s2;s1s3s6;s2s6s7;s2s4s5s8;s1s3s4s5;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;;s21;s22;s22;s22;s25;s25;s27;s27;s3s4s7s8s9;s1s2s5s6s10;s31;/rC:1.1967,-1.5504,.3605;.9029,.4937,-1.6635;.1187,-.6331,1.4409;.3458,1.1026,1.1002;1.5606,1.2635,-.1904;.6788,-1.2458,-1.3227;-.5345,-1.4047,-.0289;-.715,-.1405,-1.2749;-.1694,1.407,-.5783;1.7402,-.0002,1.0611;2.2068,-3.3738,.8674;1.5496,1.1417,-3.6039;-.3824,-1.3458,3.4117;.1623,2.6019,2.6435;3.0074,2.8399,-.3508;1.0625,-2.6981,-2.8549;-1.8176,-3.135,.0524;-2.2806,-.2333,-2.7576;-1.0151,3.2992,-1.1839;3.4028,.0495,2.416;-4.733,-.2326,1.0285;-4.3641,1.7549,.2651;-3.6654,1.5853,-.5506;-5.3172,2.1098,-.1131;-3.8059,2.6209,1.3283;-2.8199,2.3539,1.6948;-4.436,3.6788,1.8191;-3.9808,4.2964,2.5811;-5.4221,3.9612,1.4689;-.9922,.2246,.4063;1.9364,-.3485,-.5986;2.9415,-.5458,-.9441; 0.0334937 0.0314825 0.0307884 1 -3703.97962126 0.7558 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.35D-13 1.01D-09 XBig12= 9.52D+02 4.61D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.35D-13 1.01D-09 XBig12= 1.65D+02 1.14D+00. 96 vectors produced by pass 2 Test12= 3.35D-13 1.01D-09 XBig12= 5.32D+00 1.67D-01. 96 vectors produced by pass 3 Test12= 3.35D-13 1.01D-09 XBig12= 2.37D-01 5.99D-02. 96 vectors produced by pass 4 Test12= 3.35D-13 1.01D-09 XBig12= 6.98D-03 1.05D-02. 96 vectors produced by pass 5 Test12= 3.35D-13 1.01D-09 XBig12= 1.88D-04 1.89D-03. 96 vectors produced by pass 6 Test12= 3.35D-13 1.01D-09 XBig12= 3.36D-06 2.86D-04. 92 vectors produced by pass 7 Test12= 3.35D-13 1.01D-09 XBig12= 4.99D-08 3.10D-05. 75 vectors produced by pass 8 Test12= 3.35D-13 1.01D-09 XBig12= 6.85D-10 1.42D-06. 22 vectors produced by pass 9 Test12= 3.35D-13 1.01D-09 XBig12= 8.16D-12 2.15D-07. 3 vectors produced by pass 10 Test12= 3.35D-13 1.01D-09 XBig12= 1.22D-13 2.28D-08. 3 vectors produced by pass 11 Test12= 3.35D-13 1.01D-09 XBig12= 8.41D-13 5.77D-08. 3 vectors produced by pass 12 Test12= 3.35D-13 1.01D-09 XBig12= 3.73D-12 6.99D-08. 3 vectors produced by pass 13 Test12= 3.35D-13 1.01D-09 XBig12= 1.29D-11 1.28D-07. 3 vectors produced by pass 14 Test12= 3.35D-13 1.01D-09 XBig12= 8.87D-13 2.78D-08. 3 vectors produced by pass 15 Test12= 3.35D-13 1.01D-09 XBig12= 1.67D-12 4.96D-08. 3 vectors produced by pass 16 Test12= 3.35D-13 1.01D-09 XBig12= 9.01D-13 3.46D-08. 3 vectors produced by pass 17 Test12= 3.35D-13 1.01D-09 XBig12= 1.27D-12 3.92D-08. 3 vectors produced by pass 18 Test12= 3.35D-13 1.01D-09 XBig12= 3.24D-13 2.05D-08. 3 vectors produced by pass 19 Test12= 3.35D-13 1.01D-09 XBig12= 1.28D-12 5.86D-08. 3 vectors produced by pass 20 Test12= 3.35D-13 1.01D-09 XBig12= 4.84D-13 2.44D-08. 3 vectors produced by pass 21 Test12= 3.35D-13 1.01D-09 XBig12= 5.88D-13 2.22D-08. 3 vectors produced by pass 22 Test12= 3.35D-13 1.01D-09 XBig12= 3.26D-13 1.95D-08. 3 vectors produced by pass 23 Test12= 3.35D-13 1.01D-09 XBig12= 3.12D-13 2.74D-08. 1 vectors produced by pass 24 Test12= 3.35D-13 1.01D-09 XBig12= 2.63D-14 5.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 904 with 99 vectors. Isotropic polarizability for W= 0.000000 520.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 508.024 -3.613 544.241 4.657 5.551 509.509 727.718 9.841 816.111 15.389 -0.789 771.028 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 B B B B B B B B B B I I I I I I I I I I I C H H C H C H H B C H 11 11 11 11 11 11 11 11 11 11 127 127 127 127 127 127 127 127 127 127 127 13 1 1 13 1 13 1 1 11 13 1 0.01445 0.01508 -0.00882 -0.00902 0.01511 0.01477 -0.00943 -0.00896 -0.00910 0.01465 0.00001 0.00001 0.00003 0.00003 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00005 0.00403 -0.00007 -0.00014 0.00359 -0.00023 0.00003 0.00005 0.00009 0.38017 0.00047 -0.00041 20.73107 21.62527 -12.64857 -12.93122 21.67359 21.17929 -13.52845 -12.84833 -13.04760 21.00908 0.00819 0.00869 0.02726 0.02456 0.00911 0.00808 0.01562 0.02121 0.02112 0.00876 0.04255 4.53537 -0.31439 -0.61319 4.04039 -1.01481 0.03145 0.21053 0.41172 545.30874 0.52963 -1.84145 7.39736 7.71643 -4.51333 -4.61418 7.73368 7.55730 -4.82729 -4.58460 -4.65571 7.49656 0.00292 0.00310 0.00973 0.00876 0.00325 0.00288 0.00557 0.00757 0.00754 0.00313 0.01518 1.61833 -0.11218 -0.21880 1.44171 -0.36211 0.01122 0.07512 0.14691 194.57972 0.18898 -0.65708 6.91514 7.21341 -4.21911 -4.31339 7.22953 7.06465 -4.51260 -4.28574 -4.35221 7.00788 0.00273 0.00290 0.00909 0.00819 0.00304 0.00270 0.00521 0.00707 0.00705 0.00292 0.01419 1.51284 -0.10487 -0.20454 1.34773 -0.33850 0.01049 0.07023 0.13733 181.89542 0.17666 -0.61424 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 0.005898 0.004689 0.005132 0.012535 0.007805 0.003691 -0.007797 -0.009947 -0.002315 0.008704 0.000819 -0.000247 -0.007274 -0.005864 0.002719 -0.000950 -0.004962 -0.004284 -0.008141 0.003658 0.009422 0.004091 0.005787 0.002235 0.003080 -0.000839 0.000361 -0.000220 0.000478 0.283945 0.007171 0.001900 -0.001796 -0.004345 -0.004693 -0.004797 -0.004467 -0.002446 0.019389 -0.012829 0.003790 -0.004104 0.001451 -0.002231 -0.002564 0.003685 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1.83998 1.84489 1.84781 1.85042 1.85369 1.85602 1.85997 1.86643 1.86724 1.87239 1.87777 1.88175 1.88383 1.89051 1.89622 1.90312 1.90813 1.91450 1.91951 1.92895 1.93915 1.94168 1.94548 1.94786 1.95555 1.95641 1.96059 1.96599 1.96771 1.97020 1.97398 1.98076 1.98185 1.98617 1.99716 2.00661 2.01353 2.03093 2.05055 2.05865 2.06363 2.07194 2.07638 2.07827 2.09776 2.11145 2.11294 2.12480 2.12671 2.15515 2.16285 2.17554 2.18796 2.19778 2.19923 2.20298 2.20839 2.21127 2.21821 2.22667 2.23405 2.23773 2.25941 2.26565 2.28045 2.29364 2.31880 2.32095 2.32214 2.32314 2.34077 2.34428 2.34580 2.35466 2.36214 2.37435 2.38911 2.39328 2.39466 2.40634 2.42015 2.42972 2.43657 2.45414 2.47572 2.47767 2.48464 2.50697 2.51056 2.52034 2.53758 2.54171 2.54391 2.54749 2.56767 2.56832 2.57529 2.58969 2.60930 2.61406 2.61578 2.61796 2.64459 2.65056 2.65521 2.65596 2.66776 2.67820 2.69034 2.69084 2.69419 2.69549 2.69840 2.70025 2.70486 2.70558 2.73445 2.74010 2.74989 2.75234 2.75607 2.76036 2.78326 2.80352 2.81183 2.81923 2.82911 2.83583 2.84529 2.85007 2.85153 2.85390 2.86916 2.87403 2.87590 2.88349 2.88459 2.88730 2.89048 2.89517 2.90615 2.91621 2.93628 2.94400 2.94875 2.95479 2.95756 2.97744 2.97894 2.98407 2.98674 2.99419 3.00510 3.01475 3.01536 3.01810 3.02030 3.02350 3.03644 3.05229 3.05546 3.06434 3.07437 3.07966 3.08278 3.10352 3.12113 3.12435 3.12753 3.14037 3.15683 3.16293 3.17176 3.18009 3.18460 3.19179 3.19503 3.20365 3.20552 3.22689 3.23016 3.23076 3.23658 3.24187 3.24743 3.25162 3.25421 3.25832 3.26019 3.26565 3.26762 3.26937 3.27366 3.27470 3.27694 3.27786 3.28077 3.28191 3.28505 3.28541 3.28653 3.29142 3.29356 3.29456 3.29544 3.29577 3.30372 3.30437 3.30663 3.31107 3.31269 3.31816 3.32285 3.32732 3.33556 3.34267 3.34546 3.34780 3.35064 3.35104 3.35398 3.35532 3.35873 3.36385 3.36832 3.37276 3.37459 3.38213 3.38381 3.38722 3.38888 3.38961 3.39888 3.40326 3.40347 3.40584 3.40988 3.41860 3.42964 3.43123 3.43512 3.43718 3.44360 3.44557 3.45076 3.45735 3.45846 3.46635 3.46856 3.48229 3.48928 3.50166 3.51097 3.51199 3.52227 3.53123 3.53502 3.53802 3.55719 3.55992 3.56078 3.56944 3.57205 3.57249 3.57692 3.58149 3.58689 3.58863 3.59243 3.59761 3.60222 3.60660 3.60722 3.61364 3.61899 3.62174 3.62482 3.63233 3.64344 3.64711 3.66483 3.66717 3.67530 3.67682 3.67791 3.68121 3.68419 3.68570 3.69160 3.69626 3.69897 3.70947 3.71703 3.72388 3.73623 3.74106 3.75626 3.76228 3.76457 3.77042 3.77392 3.77947 3.80682 3.82128 3.83773 3.84323 3.86871 3.87570 3.89736 3.91498 3.92687 3.93783 3.94184 3.94671 3.95741 3.95933 3.96016 4.01320 4.03401 4.04441 4.04870 4.06046 4.08341 4.09492 4.11285 4.12581 4.12749 4.14208 4.20685 4.23971 4.26260 4.27636 4.32163 4.32723 4.33530 4.36831 4.37219 4.42309 4.44077 4.49508 4.49566 4.53048 4.57872 4.64939 4.66869 4.70783 4.72541 4.74282 4.79433 4.83098 4.84477 4.84643 4.87240 4.88690 4.88822 4.90103 4.90428 4.90991 4.91697 4.98881 5.02676 5.04360 5.05314 5.06662 5.06716 5.10453 5.17337 5.18236 5.21129 5.25946 5.37318 5.38653 5.43585 5.48734 5.52046 5.60950 5.68927 5.77676 5.85570 6.31455 14.84515 14.85625 14.86627 14.88632 14.89243 14.94665 14.94760 14.95244 14.95588 15.00117 15.13436 23.08614 23.33144 23.75910 23.81198 34.62399 34.65109 34.65276 34.67285 34.67500 34.69503 34.70314 34.70867 34.71594 34.71624 34.75753 34.76887 34.76981 34.77036 34.78042 34.78766 34.79560 34.80352 34.81663 34.81974 34.82607 34.86779 34.88323 34.97469 34.98131 35.00828 35.01214 35.01381 35.04234 35.04933 35.05541 35.07353 35.08006 43.03470 43.15711 43.17949 43.18301 43.20961 43.21023 43.22634 43.23005 43.23581 43.26745 43.27663 117.70441 117.73227 117.73728 117.73818 117.74521 117.74526 117.75333 117.75481 117.75666 117.76464 117.76652 2-A. 0.2805 0.7621 -0.5836 0.3834 0.4684 0.796 0.8799 -0.4471 -0.1608 -0.0045 -0.0044 0.0089 -0.769 -0.757 1.526 -0.274 -0.27 0.545 -0.256 -0.253 0.509 1 B 11 0.5211 -0.2966 0.8003 0.2139 0.9531 0.2139 0.8262 -0.0597 -0.5602 -0.0046 -0.0044 0.009 -0.794 -0.748 1.542 -0.283 -0.267 0.55 -0.265 -0.25 0.514 2 B 11 0.3137 0.864 0.394 -0.6716 -0.0914 0.7353 0.6713 -0.4952 0.5515 -0.0146 -0.011 0.0256 -2.497 -1.892 4.389 -0.891 -0.675 1.566 -0.833 -0.631 1.464 3 B 11 -0.0969 0.7159 -0.6915 -0.596 0.5147 0.6163 0.7971 0.4719 0.3768 -0.0149 -0.0115 0.0264 -2.547 -1.97 4.517 -0.909 -0.703 1.612 -0.85 -0.657 1.507 4 B 11 -0.0466 0.9718 0.2311 0.2841 -0.2089 0.9358 0.9577 0.1093 -0.2663 -0.0046 -0.0042 0.0089 -0.796 -0.728 1.523 -0.284 -0.26 0.543 -0.265 -0.243 0.508 5 B 11 0.5806 0.7397 0.3403 0.2287 -0.5492 0.8038 0.7814 -0.3888 -0.488 -0.0045 -0.0044 0.0089 -0.771 -0.754 1.525 -0.275 -0.269 0.544 -0.257 -0.252 0.509 6 B 11 0.2885 -0.1659 0.943 0.9064 0.3647 -0.2132 -0.3085 0.9162 0.2556 -0.0143 -0.011 0.0253 -2.454 -1.878 4.332 -0.876 -0.67 1.546 -0.819 -0.626 1.445 7 B 11 0.1215 0.9718 -0.2022 0.9712 -0.0743 0.2266 -0.2052 0.2239 0.9528 -0.0149 -0.0115 0.0264 -2.555 -1.968 4.522 -0.912 -0.702 1.614 -0.852 -0.656 1.508 8 B 11 0.3685 0.4341 0.8221 0.7796 -0.626 -0.0189 0.5065 0.6478 -0.5691 -0.015 -0.0117 0.0267 -2.565 -2.01 4.575 -0.915 -0.717 1.632 -0.856 -0.67 1.526 9 B 11 -0.0051 -0.2042 0.9789 0.158 0.9665 0.2024 0.9874 -0.1557 -0.0274 -0.0046 -0.0044 0.009 -0.791 -0.757 1.548 -0.282 -0.27 0.552 -0.264 -0.253 0.516 10 B 11 -0.0162 0.0822 0.9965 0.7405 0.6707 -0.0433 -0.6719 0.7372 -0.0718 -0.0023 -0.0023 0.0046 -0.248 -0.245 0.493 -0.088 -0.087 0.176 -0.083 -0.082 0.164 11 I 127 -0.5009 0.8503 -0.1612 0.671 0.4992 0.5483 -0.5467 -0.1665 0.8206 -0.0024 -0.0024 0.0049 -0.262 -0.259 0.521 -0.094 -0.092 0.186 -0.088 -0.086 0.174 12 I 127 0.9377 -0.1969 -0.2864 0.3031 0.8665 0.3967 0.17 -0.4587 0.8721 -0.008 -0.0073 0.0153 -0.861 -0.784 1.645 -0.307 -0.28 0.587 -0.287 -0.261 0.549 13 I 127 0.9437 -0.1369 -0.3011 -0.1209 0.7047 -0.6991 0.3079 0.6962 0.6485 -0.0081 -0.0072 0.0153 -0.87 -0.771 1.641 -0.31 -0.275 0.585 -0.29 -0.257 0.547 14 I 127 -0.5391 0.7686 -0.3445 -0.0512 0.3783 0.9243 0.8407 0.5159 -0.1646 -0.0024 -0.0024 0.0049 -0.263 -0.26 0.523 -0.094 -0.093 0.187 -0.088 -0.087 0.174 15 I 127 0.6177 -0.3289 0.7144 0.6492 0.7259 -0.2272 -0.4438 0.6041 0.6618 -0.0024 -0.0023 0.0047 -0.254 -0.247 0.5 -0.09 -0.088 0.178 -0.085 -0.082 0.167 16 I 127 0.8849 -0.261 -0.3858 0.3452 -0.1888 0.9194 0.3128 0.9467 0.077 -0.007 -0.0069 0.0139 -0.755 -0.742 1.498 -0.27 -0.265 0.534 -0.252 -0.248 0.5 17 I 127 0.9054 -0.1741 -0.3872 0.1078 0.9764 -0.187 0.4106 0.1276 0.9028 -0.0083 -0.0071 0.0153 -0.89 -0.759 1.65 -0.318 -0.271 0.589 -0.297 -0.253 0.55 18 I 127 0.909 -0.1467 -0.39 0.4144 0.416 0.8094 -0.0435 0.8974 -0.439 -0.0084 -0.007 0.0155 -0.905 -0.758 1.663 -0.323 -0.27 0.593 -0.302 -0.253 0.555 19 I 127 -0.2247 0.7365 0.638 0.3172 0.6744 -0.6668 0.9214 -0.0525 0.3851 -0.0024 -0.0023 0.0047 -0.256 -0.253 0.508 -0.091 -0.09 0.181 -0.085 -0.084 0.17 20 I 127 0.0429 0.4117 0.9103 0.0192 0.9106 -0.4128 0.9989 -0.0352 -0.0311 -0.006 -0.0035 0.0095 -0.644 -0.373 1.016 -0.23 -0.133 0.363 -0.215 -0.124 0.339 21 I 127 -0.3451 -0.446 0.8258 0.3906 0.7318 0.5585 0.8534 -0.5153 0.0784 -0.0045 -0.0023 0.0068 -0.606 -0.312 0.918 -0.216 -0.111 0.328 -0.202 -0.104 0.306 22 C 13 -0.1524 0.4859 0.8606 0.5603 0.7598 -0.3298 0.8142 -0.4319 0.388 -0.006 -0.0055 0.0116 -3.222 -2.943 6.165 -1.15 -1.05 2.2 -1.075 -0.982 2.056 23 H 1 0.0914 0.4602 0.8831 0.4371 0.7782 -0.4508 0.8947 -0.4273 0.13 -0.0017 -0.0015 0.0032 -0.903 -0.784 1.686 -0.322 -0.28 0.602 -0.301 -0.261 0.563 24 H 1 0.4975 0.6911 -0.5242 0.371 0.3767 0.8488 0.7841 -0.6168 -0.069 -0.0042 -0.0033 0.0074 -0.558 -0.436 0.995 -0.199 -0.156 0.355 -0.186 -0.146 0.332 25 C 13 0.5364 0.6661 -0.5183 0.6509 0.0644 0.7564 -0.5372 0.7431 0.399 -0.0064 -0.0063 0.0127 -3.428 -3.338 6.766 -1.223 -1.191 2.414 -1.143 -1.113 2.257 26 H 1 -0.424 -0.6056 0.6734 0.6627 0.2993 0.6865 -0.6173 0.7373 0.2744 -0.0021 -0.001 0.0031 -0.281 -0.14 0.421 -0.1 -0.05 0.15 -0.094 -0.047 0.141 27 C 13 0.371 -0.214 0.9036 0.778 0.603 -0.1766 -0.5071 0.7685 0.3902 -0.001 -0.001 0.002 -0.559 -0.53 1.088 -0.199 -0.189 0.388 -0.186 -0.177 0.363 28 H 1 0.0912 -0.1663 0.9819 0.6882 0.7231 0.0585 0.7197 -0.6704 -0.1804 -9.0E-4 -8.0E-4 0.0017 -0.464 -0.42 0.884 -0.166 -0.15 0.315 -0.155 -0.14 0.295 29 H 1 0.3533 0.1949 0.915 0.1112 0.9624 -0.2479 0.9289 -0.1893 -0.3183 -0.1788 -0.1787 0.3575 -30.614 -30.595 61.209 -10.924 -10.917 21.841 -10.212 -10.205 20.417 30 B 11 0.17 0.9811 -0.0927 0.3315 0.0317 0.9429 0.928 -0.191 -0.3198 -0.0046 -0.0045 0.0091 -0.613 -0.602 1.215 -0.219 -0.215 0.433 -0.204 -0.201 0.405 31 C 13 -2.0391 0.0005 0.0006 0.0006 2.4228 4.1644 15.0110 24.9212 25.5730 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9143 24.8877 25.5523 37.5580 48.9156 49.4854 51.1236 54.2394 55.9448 59.5234 62.0233 63.7925 65.8750 66.6299 67.0205 69.2024 69.6479 79.5613 80.0806 81.1290 81.7009 87.3450 101.7161 119.7623 146.5639 146.7457 147.2160 147.2909 148.3487 153.8303 153.9990 245.8388 312.5687 317.4899 319.0039 360.4393 375.7844 376.8194 391.5825 521.1946 557.9120 558.4742 583.6929 592.1717 593.0413 597.5744 681.2684 681.9818 699.1276 700.8154 707.5985 738.3294 738.8328 753.7463 754.0930 788.2327 820.2909 821.1026 825.0238 827.2039 849.9728 850.9483 855.8362 894.6790 920.5474 922.2476 928.0185 928.9154 942.6044 952.2814 955.0106 956.1271 960.3276 963.9042 1034.4127 1089.8753 1126.2268 1128.6981 1200.7088 1221.9736 1331.3673 1442.7632 1485.8533 1725.8182 3119.8151 3161.4294 3179.0226 3193.9758 3222.0042 3252.2508 31.0893 9.6990 37.2699 7.1540 90.7150 116.8249 13.0098 10.3317 89.7651 63.6934 71.9266 101.4653 19.7297 89.5669 79.5599 85.9072 99.8669 122.5683 121.8615 69.8846 67.4150 49.5946 2.3733 3.6342 102.1828 100.7507 105.8920 106.3950 110.2313 113.6777 114.1705 2.5537 12.5049 8.4248 8.3923 11.1828 11.5019 11.7324 2.2898 2.2377 11.0321 11.0317 9.6168 8.6583 8.7020 11.0153 11.1076 11.1127 9.7397 10.6661 1.7908 11.0117 11.0146 8.8006 8.8379 9.7075 11.0018 11.0035 10.6328 10.6632 11.0638 10.6896 1.3482 8.7565 4.9481 4.9693 10.9773 10.9619 10.1014 5.6709 3.4048 1.9140 1.8165 10.7960 1.1256 1.3411 1.3408 1.3355 1.1765 1.5634 1.2408 1.1459 1.1538 4.8062 1.0563 1.0596 1.0964 1.1056 1.0901 1.1154 0.0041 0.0035 0.0143 0.0059 0.1279 0.1686 0.0200 0.0179 0.1655 0.1330 0.1630 0.2433 0.0504 0.2343 0.2106 0.2424 0.2854 0.4571 0.4604 0.2710 0.2651 0.2229 0.0145 0.0307 1.2932 1.2783 1.3521 1.3600 1.4293 1.5849 1.5953 0.0909 0.7198 0.5003 0.5032 0.8560 0.9570 0.9815 0.2069 0.3581 2.0232 2.0272 1.9304 1.7889 1.8032 2.3176 3.0374 3.0452 2.8048 3.0865 0.5283 3.5368 3.5425 2.9459 2.9611 3.5536 4.3617 4.3710 4.2641 4.2989 4.7094 4.5606 0.5818 4.1297 2.4705 2.4903 5.5701 5.5730 5.2880 3.0300 1.8296 1.0309 0.9870 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0.036615 0.084309 41 0.107264e+01 0.030456 0.070127 42 0.107243e+01 0.030370 0.069930 43 0.106361e+01 0.026781 0.061665 44 0.106090e+01 0.025675 0.059118 45 0.106063e+01 0.025564 0.058863 46 0.105924e+01 0.024995 0.057552 0.200000e+01 0.301030 0.693147 0.244760e+10 9.388740 21.618374 0.152321e+09 8.182758 18.841498 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0562 0.7586 -0.9637 1.6185 -416.3448 -415.2226 -418.2771 -6.2388 1.1864 0.9663 0.2700 1.3922 -1.6623 -6.2388 1.1864 0.9663 91.9673 -55.4238 -16.1284 -9.5086 0.8409 -38.7221 17.5001 -18.2776 4.2146 3.9463 -13557.5570 -11295.4524 -10421.6499 158.3901 300.3725 264.6274 -56.8670 139.1931 -82.0210 -3982.6586 -3998.2199 -3593.6109 -60.1116 6.9061 102.5737 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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