Gaussian 16 GINC-PAUL10 MY119NOKO Title ES64L-G16RevC.02 23-May-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 35 35 191 192 1192 (5D, 7F) def2TZVPP 99 99 C1[X(C5H6B11I11O2)] C1[X(C5H6B11I11O2)] UB3LYP def2TZVPP FOpt # opt freq=noraman b3lyp/def2tzvpp pop=npa empiricaldispersion=gd3bj scf=(maxconventionalcycles=150,xqc) guess=mix 1606.9224699999997 -1 2 AuxInfo=1/0/N:30,26,24,28,22,4,5,8,10,9,11,1,6,7,3,2,14,15,18,20,19,21,12,16,17,13,23,34,29/E:(6,7,8,9,10)(11,12,13,14,15)(17,18,19,20,21)(22,23,24,25,26)/CRV:2.3,4.3,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,28.1/rA:35nB6B6B6B6B6B6B6B6B6B6B6IIIIIIIIIIC6ICHC3HC3OCHHHO1H/rB:s1;s2;s1;s4;s2s3s5;s1s2s3;s1s4s7;s3s7s8;s3s5s6s9;s1s2s4s5s6;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s4s5s8s9s10;s2;s22;s24;s24;s26;s26;s28;s29;s30;s30;s30;s28;s24;/rC:-1.3367,.7409,.5284;.0003,.0001,1.4534;.6461,-1.385,.5283;-.6411,1.3741,-.9872;1.1087,1.0342,-.9872;1.517,.1864,.5282;-1.1176,-1.0424,.5284;-1.505,-.1849,-.9871;-.2893,-1.4884,-.9872;1.3261,-.735,-.9872;.2916,1.5003,.5282;-3.0448,1.6877,1.4449;1.4719,-3.1552,1.4444;-1.4195,3.0421,-2.1134;2.4545,2.2898,-2.1138;3.4556,.4247,1.4437;-2.5459,-2.3746,1.4449;-3.3323,-.4093,-2.113;-.6409,-3.2955,-2.1134;2.936,-1.6274,-2.114;.6643,3.4174,1.4442;-.0003,0,-1.6828;.0009,.0003,3.6154;-.0004,-.0001,-3.2228;-.1883,1.005,-3.538;-.8565,-.7991,-3.9049;-1.428,-1.5373,-3.3822;-1.0095,-.6482,-5.4299;-.2457,.3385,-6.1285;.1524,-.1788,-7.4008;-.6908,-.1943,-8.0593;.9174,.4439,-7.8154;.5287,-1.1732,-7.2796;-1.8044,-1.3901,-6.0633;.9893,-.2566,-3.5381; /software/all/Gaussian/g16.C02/bin/g16 /software/all/Gaussian/g16.C02/bin/l1.exe "/work/users/my119noko/2824922/Gau-2393678.inp" -scrdir="/work/users/my119noko/2824922/" Mem=187GB CPU=0-63,128-191 Chk=/home/sc.uni-leipzig.de/my119noko/g16/chk/CB11I11_rad_MA.chk # opt freq=noraman b3lyp/def2tzvpp pop=npa empiricaldispersion=gd3bj s 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/13=-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=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,85=150/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1,40=-1/1,7 99/9=1/99 Title Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 22 24 24 24 26 26 28 28 29 30 30 30 2 4 7 8 11 12 3 6 7 11 23 6 7 9 10 13 5 8 11 14 22 6 10 11 15 22 10 11 16 8 9 17 9 18 22 10 19 22 20 22 21 24 25 26 35 27 28 29 34 30 31 32 33 1.7866 1.7838 1.7967 1.7838 1.7967 2.1573 1.7865 1.7864 1.7866 1.7864 2.162 1.7966 1.7967 1.7839 1.7838 2.1575 1.7825 1.7823 1.7839 2.1579 1.6681 1.7837 1.7825 1.7837 2.158 1.6683 1.7838 1.7966 2.1571 1.7839 1.7838 2.1575 1.7824 2.158 1.6681 1.7825 2.1582 1.6681 2.1582 1.6683 2.1571 1.54 1.07 1.3552 1.07 1.07 1.54 1.43 1.2584 1.43 1.07 1.07 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 2 2 2 4 4 7 7 8 8 11 1 1 1 3 3 6 6 7 7 11 2 2 2 6 6 6 7 7 9 10 1 1 1 5 5 8 8 11 11 14 4 4 4 6 6 10 10 11 11 15 2 2 2 3 3 3 5 10 10 11 1 1 1 2 2 2 3 3 8 9 1 1 1 4 4 4 7 7 9 18 3 3 3 7 7 7 8 8 10 19 3 3 3 5 5 6 6 6 9 20 1 1 1 2 2 2 4 4 5 6 4 4 4 5 5 5 8 8 9 10 22 22 22 25 25 26 24 24 27 26 26 29 28 29 29 29 31 31 32 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 11 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 26 26 26 28 28 28 29 30 30 30 30 30 30 4 8 12 7 12 11 12 11 12 12 3 6 23 11 23 7 23 11 23 23 9 10 13 7 9 13 10 13 13 13 5 14 22 8 14 11 14 14 22 22 6 10 15 15 22 11 15 15 22 22 5 10 16 5 11 16 16 11 16 16 3 9 17 8 9 17 8 17 17 17 9 18 22 7 9 18 18 22 18 22 8 19 22 10 19 22 10 19 19 22 5 20 22 9 20 9 20 22 20 22 5 6 21 4 5 21 6 21 21 21 9 10 24 8 9 24 10 24 24 24 25 26 35 26 35 35 27 28 28 29 34 34 30 31 32 33 32 33 33 107.1714 107.1728 123.6804 107.7441 120.9267 107.9984 122.152 107.7449 120.9301 122.1476 108.9023 108.9036 121.1933 108.9058 121.1826 108.903 121.1752 108.9009 121.1956 121.181 107.1706 107.1699 123.688 107.9985 107.7435 122.1517 107.7444 122.154 120.9249 120.9208 108.37 125.2486 102.2223 108.0008 120.0999 108.375 120.0853 125.2575 102.221 123.8966 108.3774 107.999 120.083 125.2613 102.2234 108.3752 120.095 125.2534 102.2214 123.8896 107.1742 107.175 123.6934 107.7485 108.0023 122.1524 120.914 107.7479 120.9136 122.1534 107.9996 107.7443 122.1504 107.171 107.1718 123.6832 107.7468 122.149 120.9272 120.9258 108.3751 125.2454 102.2233 108.3758 108.0027 120.0905 125.2488 102.2218 120.0956 123.9028 108.3758 125.2553 102.2221 108.3706 125.2476 102.2224 108.0009 120.0864 120.0994 123.8978 108.3741 125.2574 102.2217 107.9966 120.0918 108.3762 125.2617 102.2214 120.0869 123.8878 107.7468 108.0012 122.1547 107.1739 107.1718 123.6862 107.7464 120.9243 120.9188 122.1478 119.6369 119.6334 114.6436 119.6343 119.6327 114.6465 119.636 114.644 114.6432 114.6455 107.1347 120.2269 107.1347 107.1347 107.5061 107.1347 119.8865 120.2269 119.8865 119.8865 120.2269 119.8865 109.5 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 4 4 4 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 4 4 4 11 11 11 12 12 12 2 2 2 11 11 11 12 12 12 7 7 7 8 8 8 12 12 12 1 1 1 11 11 11 23 23 23 1 1 1 7 7 7 23 23 23 6 6 6 11 11 11 23 23 23 3 3 3 7 7 7 23 23 23 7 7 7 9 9 9 13 13 13 6 6 6 10 10 10 13 13 13 2 2 2 6 6 6 13 13 13 2 2 2 7 7 7 13 13 13 1 1 1 8 8 8 14 14 14 5 5 5 11 11 11 14 14 14 8 8 8 14 14 14 22 22 22 1 1 1 11 11 11 14 14 14 4 4 4 15 15 15 22 22 22 4 4 4 11 11 11 15 15 15 10 10 10 15 15 15 22 22 22 6 6 6 11 11 11 15 15 15 2 2 2 11 11 11 16 16 16 3 3 3 10 10 10 16 16 16 2 2 2 3 3 3 17 17 17 1 1 1 2 2 2 17 17 17 1 1 1 4 4 4 18 18 18 1 1 1 7 7 7 18 18 18 7 7 7 8 8 8 19 19 19 3 3 3 7 7 7 19 19 19 3 3 3 6 6 6 20 20 20 4 4 4 5 5 5 8 8 8 9 9 9 10 10 10 22 22 25 25 35 35 24 24 27 27 26 34 28 28 28 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 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 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 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 26 26 26 26 28 28 29 29 29 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 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 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 22 22 22 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 28 28 28 28 29 29 30 30 30 3 6 23 3 6 23 3 6 23 5 14 22 5 14 22 5 14 22 3 9 17 3 9 17 3 9 17 9 18 22 9 18 22 9 18 22 5 6 21 5 6 21 5 6 21 9 10 13 9 10 13 9 10 13 5 10 16 5 10 16 5 10 16 8 9 17 8 9 17 8 9 17 4 5 21 4 5 21 4 5 21 5 11 16 5 11 16 5 11 16 1 8 17 1 8 17 1 8 17 8 19 22 8 19 22 8 19 22 5 20 22 5 20 22 5 20 22 6 10 15 6 10 15 6 10 15 7 9 18 7 9 18 7 9 18 2 6 21 2 6 21 2 6 21 9 10 24 9 10 24 9 10 24 2 3 16 2 3 16 2 3 16 3 9 20 3 9 20 3 9 20 1 2 21 1 2 21 1 2 21 8 9 24 8 9 24 8 9 24 9 20 22 9 20 22 9 20 22 1 4 21 1 4 21 1 4 21 4 18 22 4 18 22 4 18 22 10 19 22 10 19 22 10 19 22 3 10 19 3 10 19 3 10 19 5 10 24 5 10 24 5 10 24 5 6 20 5 6 20 5 6 20 4 5 24 4 5 24 4 5 24 4 8 24 4 8 24 4 8 24 25 26 35 25 26 35 25 26 35 25 26 35 25 26 35 27 28 27 28 27 28 29 34 29 34 30 30 31 32 33 -63.6382 0.5791 148.4642 -0.5846 63.6327 -148.4822 147.8933 -147.8893 -0.0043 -0.3583 -152.2126 59.377 -63.3777 144.768 -3.6424 149.1568 -2.6975 -151.1079 63.1329 -0.0002 -146.9775 0.0013 -63.1318 149.8909 -149.8858 146.981 0.0037 0.3598 152.2082 -59.3727 63.3734 -144.7783 3.6409 -149.1632 2.6852 151.1043 63.1287 0.0 -149.8972 -0.0003 -63.1289 146.9739 -146.9826 149.8888 -0.0084 0.583 63.6407 -147.8929 -63.6324 -0.5747 147.8917 148.4847 -148.4576 0.0088 -0.5756 -63.6371 147.8933 63.6371 0.5757 -147.894 -148.4676 148.471 0.0014 -63.6349 -0.5804 147.8918 0.5819 63.6364 -147.8915 148.4775 -148.468 0.0042 63.6343 0.5743 -147.8882 -0.581 -63.641 147.8966 -148.4822 148.4578 -0.0046 -63.1267 0.0022 149.9093 -0.003 63.1259 -146.967 146.9732 -149.8979 0.0091 -0.0022 63.1258 -149.8922 -63.1296 -0.0016 146.9804 149.8971 -146.9749 0.0071 -0.3555 -152.2036 59.3737 -63.3686 144.7833 -3.6394 149.1703 -2.6778 -151.1005 0.3524 152.2138 -59.3807 63.3736 -144.7651 3.6404 -149.1657 2.6957 151.1012 0.0058 63.5422 -153.5638 -63.5333 0.0031 142.8971 153.565 -142.8986 -0.0046 63.5325 -0.0046 -142.9146 0.0015 -63.5355 153.5544 -153.5595 142.9035 -0.0065 0.355 63.3708 -149.1719 152.2034 -144.7808 2.6764 -59.3746 3.6412 151.0984 6.9127 -68.9415 148.986 68.9436 -6.9107 -148.9831 -142.0643 142.0815 0.0091 0.3491 63.3703 -149.1761 152.2045 -144.7742 2.6794 -59.3775 3.6437 151.0973 -63.5412 -0.0004 142.8876 -0.0007 63.5401 -153.5719 153.57 -142.8892 -0.0012 -63.3744 -0.3514 149.163 144.7623 -152.2147 -2.7003 -3.6399 59.3831 -151.1025 68.9417 -6.9114 -148.983 6.9083 -68.9448 148.9836 -142.0657 142.0812 0.0096 -0.3479 -152.211 59.3772 -63.3678 144.7691 -3.6427 149.178 -2.6851 -151.0969 -0.0014 -63.128 149.8983 63.1279 0.0012 -146.9724 -149.908 146.9653 -0.0083 -0.3574 -152.202 59.376 -63.3719 144.7836 -3.6385 149.1633 -2.6813 -151.1033 63.379 -144.7685 3.6427 0.3603 152.2128 -59.3759 -149.1597 2.6928 151.104 -0.0027 -63.5342 153.557 63.5358 0.0043 -142.9046 -153.5564 142.912 0.0032 -6.9084 68.9384 -148.9846 -68.9407 6.9062 148.9831 142.0733 -142.0799 -0.0029 -63.5419 -0.0078 153.5679 -0.0024 63.5318 -142.8925 142.9008 -153.5651 0.0106 -68.9444 6.9094 148.9822 -6.9129 68.9409 -148.9863 142.0641 -142.0821 -0.0093 68.9445 -6.9073 -148.9837 6.9116 -68.9403 148.9833 -142.0759 142.0722 -0.0042 14.4182 -108.0239 129.534 -57.5837 179.9742 57.5321 86.4175 -36.0246 -158.4667 158.4189 35.9768 -86.4653 -129.5795 107.9784 -14.4637 -9.2838 170.7162 -131.7259 48.2741 113.1582 -66.8418 0.0 180.0 180.0 0.0 142.8664 -37.1336 74.2312 -165.7688 -45.7688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 1387 A 1192 A 2219 1387 7857.9868704993 35 1.00e+00 60 F Berny optimization. local minimum Step number 29 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00292 0.00650 0.00882 0.01609 0.01774 0.02631 0.03122 0.03245 0.03298 0.03306 0.03390 0.03685 0.03717 0.03842 0.03982 0.04036 0.04177 0.04276 0.04393 0.04451 0.04489 0.04502 0.04532 0.04563 0.04608 0.04650 0.04741 0.04760 0.04832 0.04847 0.04935 0.05058 0.05117 0.05257 0.05587 0.05651 0.05721 0.06215 0.06229 0.06406 0.06606 0.07287 0.09597 0.10008 0.10264 0.10325 0.10515 0.10633 0.10647 0.10715 0.10826 0.10999 0.11406 0.12057 0.12138 0.12190 0.12203 0.12206 0.12208 0.12211 0.12212 0.12262 0.12360 0.12581 0.13491 0.13672 0.13942 0.14259 0.14688 0.14769 0.14916 0.15062 0.15197 0.15381 0.15421 0.15693 0.15900 0.16082 0.16294 0.16545 0.16771 0.23633 0.24864 0.26892 0.28436 0.29583 0.35295 0.36604 0.37169 0.37212 0.37293 0.37474 0.39771 0.41200 0.42067 0.48206 0.51720 0.82296 -2.86860596e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 3.37001 3.35459 3.37565 3.35840 3.37018 4.08414 3.37101 3.37187 3.37447 3.37378 4.08247 3.37441 3.37020 3.36791 3.34675 4.08413 3.36587 3.35929 3.35942 4.07362 3.27739 3.35341 3.35993 3.35396 4.08039 3.28680 3.34979 3.37279 4.08385 3.35541 3.36285 4.08377 3.36659 4.07741 3.26429 3.35982 4.08406 3.26002 4.08106 3.29521 4.08259 2.90376 2.04994 2.80057 2.06955 2.03322 2.72578 2.56820 2.30152 2.69236 2.05910 2.05272 2.05939 1.88415 1.88265 2.14132 1.88226 2.11205 1.88552 2.13023 1.88485 2.11167 2.12949 1.88622 1.88537 2.12381 1.88570 2.12374 1.88465 2.12377 1.88454 2.12518 2.12436 1.88255 1.88131 2.14229 1.88536 1.88212 2.12953 1.88395 2.13036 2.11319 2.11182 1.88432 2.16034 1.84634 1.88316 2.11278 1.88890 2.10726 2.16122 1.84979 2.12081 1.89073 1.88802 2.10808 2.15807 1.85172 1.88847 2.10807 2.15914 1.84825 2.12060 1.88021 1.87972 2.14506 1.88141 1.88471 2.13083 2.11261 1.88489 2.11060 2.13063 1.88425 1.88391 2.12985 1.88205 1.88320 2.14239 1.88753 2.12909 2.11062 2.11199 1.88944 2.13546 1.85001 1.88864 1.88402 2.10805 2.14618 1.84731 2.12553 2.14442 1.88390 2.13641 1.85166 1.88162 2.14919 1.84600 1.88724 2.12767 2.10857 2.14335 1.89009 2.15736 1.84621 1.88225 2.11061 1.89556 2.15768 1.84983 2.10627 2.12343 1.88281 1.88493 2.13102 1.88065 1.87920 2.14594 1.88542 2.10999 2.11172 2.12986 1.96561 1.95389 2.06327 1.95811 1.95666 2.00777 1.95925 2.14449 2.13149 2.05111 1.87220 2.07545 1.84493 1.91109 1.86110 1.88766 2.10086 2.16174 2.01042 1.97490 2.17120 2.13709 2.02003 1.92860 1.84475 1.93556 1.92606 1.89837 1.93046 -1.10627 0.00230 2.58891 0.00128 1.10986 -2.58672 2.58741 -2.58720 -0.00060 -0.00041 -2.62491 1.08534 -1.10746 2.55123 -0.02170 2.60016 -0.02434 -2.59727 1.10979 0.00249 -2.56797 0.00417 -1.10313 2.60960 -2.60497 2.57091 0.00046 -0.00426 2.61274 -1.08385 1.10375 -2.56243 0.02416 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-2.55412 2.55506 0.08704 0.00307 1.10779 -2.59918 2.62543 -2.55303 0.02319 -1.07972 0.02499 2.60122 -1.10389 0.00911 2.53747 0.00440 1.11740 -2.63743 2.64251 -2.52768 0.00068 -1.10792 -0.00308 2.59777 2.55529 -2.62305 -0.02221 -0.01856 1.08628 -2.59606 1.13637 -0.04546 -2.58336 0.03540 -1.14643 2.59885 -2.55391 2.54744 0.00954 0.00667 -2.62032 1.08303 -1.09993 2.55626 -0.02358 2.60485 -0.02215 -2.60198 0.00147 -1.10202 2.61211 1.10289 -0.00059 -2.56965 -2.60971 2.56999 0.00094 0.00291 -2.59449 1.08958 -1.10367 2.58211 -0.01700 2.59975 0.00235 -2.59676 1.11042 -2.58173 0.01785 0.00568 2.59672 -1.08689 -2.59533 -0.00429 2.59529 0.00561 -1.09549 2.62185 1.11190 0.01080 -2.55505 -2.61498 2.56711 0.00126 -0.03748 1.13069 -2.54863 -1.13785 0.03032 2.63418 2.54554 -2.56948 0.03439 -1.11580 -0.00767 2.63722 -0.01229 1.09583 -2.54246 2.56105 -2.61401 0.03087 -1.12851 0.04691 2.53579 -0.03315 1.14226 -2.65203 2.56871 -2.53907 -0.05018 1.14369 -0.03122 -2.66637 0.04084 -1.13408 2.51396 -2.55260 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1.88754 2.12908 2.11060 2.11200 1.88940 2.13542 1.84998 1.88860 1.88397 2.10806 2.14617 1.84730 2.12562 2.14447 1.88394 2.13645 1.85171 1.88166 2.14919 1.84602 1.88729 2.12759 2.10855 2.14328 1.89008 2.15735 1.84619 1.88223 2.11062 1.89553 2.15769 1.84981 2.10628 2.12346 1.88282 1.88493 2.13103 1.88064 1.87923 2.14596 1.88541 2.10998 2.11167 2.12987 1.96562 1.95389 2.06328 1.95815 1.95663 2.00774 1.95926 2.14450 2.13151 2.05109 1.87217 2.07543 1.84492 1.91111 1.86116 1.88766 2.10084 2.16176 2.01042 1.97491 2.17118 2.13709 2.02001 1.92862 1.84474 1.93556 1.92607 1.89836 1.93045 -1.10625 0.00231 2.58891 0.00130 1.10987 -2.58672 2.58742 -2.58720 -0.00060 -0.00043 -2.62491 1.08536 -1.10748 2.55123 -0.02168 2.60012 -0.02435 -2.59727 1.10979 0.00250 -2.56797 0.00418 -1.10311 2.60961 -2.60495 2.57095 0.00048 -0.00430 2.61273 -1.08387 1.10371 -2.56244 0.02414 -2.60170 0.01534 2.60192 1.09957 -0.00348 -2.61373 -0.00340 -1.10644 2.56649 -2.57422 2.60592 -0.00434 0.00219 1.10901 -2.58845 -1.10474 0.00208 2.58781 2.59025 -2.58612 -0.00039 -0.00330 -1.11154 2.58665 1.10511 -0.00313 -2.58812 -2.58993 2.58501 0.00002 -1.11054 -0.00159 2.58790 -0.00357 1.10538 -2.58831 2.58505 -2.58918 0.00032 1.10914 0.00061 -2.58721 0.00285 -1.10567 2.58970 -2.58609 2.58858 0.00075 -1.10190 0.00113 2.61225 0.00247 1.10550 -2.56656 2.57177 -2.60839 0.00273 -0.00328 1.10163 -2.60900 -1.10630 -0.00140 2.57116 2.60595 -2.57233 0.00022 -0.00483 -2.61785 1.07660 -1.11063 2.55954 -0.02919 2.59683 -0.01620 -2.60492 -0.00399 2.62141 -1.08856 1.10364 -2.55415 0.01907 -2.60136 0.02404 2.59726 -0.00162 1.10476 -2.64171 -1.10885 -0.00246 2.53425 2.63970 -2.53710 -0.00039 1.10322 -0.00512 -2.56849 -0.00116 -1.10951 2.61030 -2.64303 2.53181 -0.03156 -0.00105 1.10481 -2.60157 2.62177 -2.55555 0.02125 -1.08120 0.02466 2.60146 0.03466 -1.13932 2.67589 1.13281 -0.04117 -2.50915 -2.55415 2.55505 0.08708 0.00304 1.10777 -2.59922 2.62549 -2.55298 0.02322 -1.07970 0.02502 2.60122 -1.10389 0.00910 2.53747 0.00440 1.11738 -2.63743 2.64256 -2.52764 0.00073 -1.10793 -0.00308 2.59779 2.55526 -2.62307 -0.02220 -0.01857 1.08629 -2.59603 1.13634 -0.04550 -2.58336 0.03539 -1.14645 2.59888 -2.55394 2.54740 0.00955 0.00669 -2.62030 1.08301 -1.09993 2.55627 -0.02360 2.60486 -0.02212 -2.60200 0.00146 -1.10202 2.61214 1.10290 -0.00058 -2.56961 -2.60973 2.56998 0.00095 0.00293 -2.59442 1.08956 -1.10366 2.58217 -0.01703 2.59979 0.00244 -2.59676 1.11042 -2.58167 0.01780 0.00569 2.59678 -1.08693 -2.59531 -0.00421 2.59526 0.00566 -1.09548 2.62192 1.11191 0.01077 -2.55501 -2.61492 2.56712 0.00135 -0.03746 1.13070 -2.54864 -1.13781 0.03035 2.63420 2.54551 -2.56951 0.03433 -1.11580 -0.00769 2.63719 -0.01227 1.09585 -2.54245 2.56098 -2.61409 0.03079 -1.12846 0.04694 2.53577 -0.03308 1.14232 -2.65204 2.56869 -2.53908 -0.05026 1.14370 -0.03125 -2.66639 0.04086 -1.13409 2.51396 -2.55261 2.55563 -0.07951 0.57874 -1.59977 2.55980 -0.64165 -2.82016 1.33941 1.85344 -0.32507 -2.44868 -3.11311 0.99156 -1.13205 -1.85209 2.25259 0.12897 -1.05143 2.25039 3.07222 0.09087 1.05057 -1.93079 -0.04020 3.10121 -3.02908 0.11233 -3.05347 0.08830 1.03257 3.11640 -1.07396 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000867 0.000153 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.433238e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 22 24 24 24 26 26 28 28 29 30 30 30 2 4 7 8 11 12 3 6 7 11 23 6 7 9 10 13 5 8 11 14 22 6 10 11 15 22 10 11 16 8 9 17 9 18 22 10 19 22 20 22 21 24 25 26 35 27 28 29 34 30 31 32 33 1.7833 1.7752 1.7863 1.7772 1.7834 2.1612 1.7839 1.7843 1.7857 1.7853 2.1603 1.7857 1.7834 1.7822 1.771 2.1612 1.7811 1.7777 1.7777 2.1557 1.7343 1.7745 1.778 1.7748 2.1592 1.7393 1.7726 1.7848 2.1611 1.7756 1.7795 2.161 1.7815 2.1577 1.7274 1.7779 2.1612 1.7251 2.1596 1.7437 2.1604 1.5366 1.0848 1.482 1.0952 1.0759 1.4424 1.359 1.2179 1.4247 1.0896 1.0863 1.0898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 2 2 2 4 4 7 7 8 8 11 1 1 1 3 3 6 6 7 7 11 2 2 2 6 6 6 7 7 9 10 1 1 1 5 5 8 8 11 11 14 4 4 4 6 6 10 10 11 11 15 2 2 2 3 3 3 5 10 10 11 1 1 1 2 2 2 3 3 8 9 1 1 1 4 4 4 7 7 9 18 3 3 3 7 7 7 8 8 10 19 3 3 3 5 5 6 6 6 9 20 1 1 1 2 2 2 4 4 5 6 4 4 4 5 5 5 8 8 9 10 22 22 22 25 25 26 24 24 27 26 26 29 28 29 29 29 31 31 32 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 11 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 26 26 26 28 28 28 29 30 30 30 30 30 30 4 8 12 7 12 11 12 11 12 12 3 6 23 11 23 7 23 11 23 23 9 10 13 7 9 13 10 13 13 13 5 14 22 8 14 11 14 14 22 22 6 10 15 15 22 11 15 15 22 22 5 10 16 5 11 16 16 11 16 16 3 9 17 8 9 17 8 17 17 17 9 18 22 7 9 18 18 22 18 22 8 19 22 10 19 22 10 19 19 22 5 20 22 9 20 9 20 22 20 22 5 6 21 4 5 21 6 21 21 21 9 10 24 8 9 24 10 24 24 24 25 26 35 26 35 35 27 28 28 29 34 34 30 31 32 33 32 33 33 107.9539 107.8681 122.6885 107.8457 121.0115 108.0325 122.053 107.9937 120.9897 122.0105 108.0726 108.0237 121.6851 108.0424 121.6815 107.9826 121.683 107.9761 121.7638 121.7167 107.862 107.7911 122.7441 108.023 107.8375 122.0128 107.9422 122.0608 121.077 120.9986 107.9635 123.7783 105.7876 107.8974 121.0532 108.226 120.7372 123.829 105.9853 121.5132 108.3307 108.1756 120.7842 123.648 106.0957 108.2013 120.7836 123.7096 105.8969 121.5014 107.7278 107.6999 122.9029 107.7971 107.9861 122.0876 121.0434 107.9964 120.9285 122.0762 107.9595 107.94 122.0316 107.8337 107.8994 122.7501 108.1476 121.9878 120.9297 121.0081 108.257 122.3529 105.9976 108.2108 107.9466 120.7826 122.967 105.843 121.784 122.8663 107.9393 122.4072 106.0923 107.8088 123.1393 105.7682 108.1307 121.9067 120.8121 122.8047 108.2942 123.6076 105.78 107.845 120.9291 108.6075 123.6257 105.9873 120.6803 121.6636 107.8769 107.9983 122.0987 107.753 107.6704 122.9532 108.0265 120.8937 120.9924 122.0322 112.6214 111.9499 118.2166 112.1915 112.1084 115.0365 112.2565 122.8704 122.1255 117.5201 107.2692 118.9146 105.7068 109.4976 106.6334 108.155 120.3707 123.8587 115.1887 113.1536 124.4004 122.446 115.7389 110.5008 105.6965 110.8992 110.3552 108.7688 110.6074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 4 4 4 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 4 4 4 11 11 11 12 12 12 2 2 2 11 11 11 12 12 12 7 7 7 8 8 8 12 12 12 1 1 1 11 11 11 23 23 23 1 1 1 7 7 7 23 23 23 6 6 6 11 11 11 23 23 23 3 3 3 7 7 7 23 23 23 7 7 7 9 9 9 13 13 13 6 6 6 10 10 10 13 13 13 2 2 2 6 6 6 13 13 13 2 2 2 7 7 7 13 13 13 1 1 1 8 8 8 14 14 14 5 5 5 11 11 11 14 14 14 8 8 8 14 14 14 22 22 22 1 1 1 11 11 11 14 14 14 4 4 4 15 15 15 22 22 22 4 4 4 11 11 11 15 15 15 10 10 10 15 15 15 22 22 22 6 6 6 11 11 11 15 15 15 2 2 2 11 11 11 16 16 16 3 3 3 10 10 10 16 16 16 2 2 2 3 3 3 17 17 17 1 1 1 2 2 2 17 17 17 1 1 1 4 4 4 18 18 18 1 1 1 7 7 7 18 18 18 7 7 7 8 8 8 19 19 19 3 3 3 7 7 7 19 19 19 3 3 3 6 6 6 20 20 20 4 4 4 5 5 5 8 8 8 9 9 9 10 10 10 22 22 25 25 35 35 24 24 27 27 26 34 28 28 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 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 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 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 26 26 26 26 28 28 29 29 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 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 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 22 22 22 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 28 28 28 28 29 29 30 30 3 6 23 3 6 23 3 6 23 5 14 22 5 14 22 5 14 22 3 9 17 3 9 17 3 9 17 9 18 22 9 18 22 9 18 22 5 6 21 5 6 21 5 6 21 9 10 13 9 10 13 9 10 13 5 10 16 5 10 16 5 10 16 8 9 17 8 9 17 8 9 17 4 5 21 4 5 21 4 5 21 5 11 16 5 11 16 5 11 16 1 8 17 1 8 17 1 8 17 8 19 22 8 19 22 8 19 22 5 20 22 5 20 22 5 20 22 6 10 15 6 10 15 6 10 15 7 9 18 7 9 18 7 9 18 2 6 21 2 6 21 2 6 21 9 10 24 9 10 24 9 10 24 2 3 16 2 3 16 2 3 16 3 9 20 3 9 20 3 9 20 1 2 21 1 2 21 1 2 21 8 9 24 8 9 24 8 9 24 9 20 22 9 20 22 9 20 22 1 4 21 1 4 21 1 4 21 4 18 22 4 18 22 4 18 22 10 19 22 10 19 22 10 19 22 3 10 19 3 10 19 3 10 19 5 10 24 5 10 24 5 10 24 5 6 20 5 6 20 5 6 20 4 5 24 4 5 24 4 5 24 4 8 24 4 8 24 4 8 24 25 26 35 25 26 35 25 26 35 25 26 35 25 26 35 27 28 27 28 27 28 29 34 29 34 30 30 31 32 -63.3847 0.132 148.3336 0.0734 63.5902 -148.2082 148.2475 -148.2358 -0.0342 -0.0235 -150.3964 62.1856 -63.4525 146.1745 -1.2435 148.9782 -1.3948 -148.8128 63.5863 0.1424 -147.1339 0.2391 -63.2047 149.519 -149.2536 147.3025 0.0262 -0.2441 149.6993 -62.1001 63.2404 -146.8162 1.3844 -149.0647 0.8786 149.0793 62.9997 -0.1996 -149.7541 -0.1956 -63.3949 147.0506 -147.4918 149.3088 -0.2457 0.1247 63.5418 -148.3084 -63.2974 0.1198 148.2695 148.4078 -148.1751 -0.0254 -0.19 -63.6867 148.2032 63.3178 -0.1789 -148.2891 -148.3923 148.111 0.0008 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59.1575 178.5518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1606.9224699999997 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0.1473 -0.001 -9.0E-4 0.0018 -0.164 -0.15 0.314 -0.058 -0.054 0.112 -0.055 -0.05 0.105 6 B 11 0.1552 0.8768 -0.4552 -0.4415 0.4738 0.762 0.8837 0.0827 0.4607 -0.0014 -8.0E-4 0.0022 -0.245 -0.132 0.377 -0.088 -0.047 0.135 -0.082 -0.044 0.126 7 B 11 0.458 0.753 -0.4725 -0.3397 0.6395 0.6897 0.8215 -0.1554 0.5487 -0.0051 -0.0015 0.0065 -0.865 -0.254 1.119 -0.309 -0.091 0.399 -0.289 -0.085 0.373 8 B 11 -0.1598 -0.1786 0.9709 -0.255 0.9576 0.1342 0.9536 0.2262 0.1986 -0.0025 -0.0023 0.0048 -0.422 -0.398 0.82 -0.151 -0.142 0.293 -0.141 -0.133 0.274 9 B 11 0.2038 0.9624 0.1795 -0.0335 -0.1764 0.9837 0.9784 -0.2065 -0.0037 -0.0024 -0.0011 0.0035 -0.406 -0.195 0.601 -0.145 -0.07 0.214 -0.135 -0.065 0.2 10 B 11 0.6133 0.5445 -0.5722 -0.0411 0.7455 0.6653 0.7887 -0.3845 0.4796 -0.0011 -0.001 0.0021 -0.195 -0.172 0.368 -0.07 -0.062 0.131 -0.065 -0.058 0.123 11 B 11 0.6759 0.7063 -0.2105 -0.2889 0.5166 0.806 0.6781 -0.484 0.5532 -0.0011 3.0E-4 7.0E-4 -0.113 0.033 0.08 -0.04 0.012 0.028 -0.038 0.011 0.027 12 I 127 -0.192 0.9557 -0.2231 -0.0628 0.2149 0.9746 0.9794 0.2011 0.0187 -5.0E-4 -4.0E-4 9.0E-4 -0.051 -0.044 0.096 -0.018 -0.016 0.034 -0.017 -0.015 0.032 13 I 127 -0.2559 0.6022 0.7562 0.9602 0.2488 0.1269 -0.1117 0.7586 -0.642 -0.0019 -0.0014 0.0033 -0.205 -0.145 0.35 -0.073 -0.052 0.125 -0.068 -0.048 0.117 14 I 127 0.6448 0.4207 -0.6382 0.5758 0.2817 0.7675 -0.5027 0.8624 0.0606 -0.0012 -5.0E-4 0.0018 -0.134 -0.057 0.191 -0.048 -0.02 0.068 -0.045 -0.019 0.064 15 I 127 0.391 0.8913 0.2297 -0.0098 -0.2455 0.9694 0.9203 -0.3813 -0.0872 -5.0E-4 -3.0E-4 8.0E-4 -0.048 -0.034 0.082 -0.017 -0.012 0.029 -0.016 -0.011 0.028 16 I 127 0.0384 0.7645 -0.6435 -0.4401 0.5911 0.676 0.8971 0.2573 0.3591 -9.0E-4 1.0E-4 9.0E-4 -0.101 0.008 0.093 -0.036 0.003 0.033 -0.034 0.003 0.031 17 I 127 0.3352 0.8459 -0.4148 0.7817 -0.4955 -0.3788 0.5259 0.1972 0.8273 -0.0177 -0.0148 0.0325 -1.904 -1.592 3.495 -0.679 -0.568 1.247 -0.635 -0.531 1.166 18 I 127 0.673 -0.6446 0.3628 -0.1907 0.3227 0.9271 0.7147 0.6931 -0.0943 -0.0021 -0.0019 0.004 -0.226 -0.208 0.435 -0.081 -0.074 0.155 -0.075 -0.069 0.145 19 I 127 0.0375 0.9661 -0.2555 0.0295 0.2545 0.9666 0.9989 -0.0438 -0.0189 -0.0023 -8.0E-4 0.0032 -0.25 -0.089 0.34 -0.089 -0.032 0.121 -0.084 -0.03 0.113 20 I 127 0.6729 0.7316 0.1099 -0.4676 0.3055 0.8295 -0.5732 0.6095 -0.5476 -6.0E-4 -5.0E-4 0.0011 -0.064 -0.05 0.114 -0.023 -0.018 0.041 -0.021 -0.017 0.038 21 I 127 0.3975 0.7609 -0.5128 -0.3971 0.6465 0.6514 0.8272 -0.0553 0.5591 -0.0253 -0.0208 0.0461 -3.399 -2.792 6.192 -1.213 -0.996 2.209 -1.134 -0.931 2.065 22 C 13 0.0975 0.9908 0.0936 -0.4995 -0.0326 0.8657 0.8608 -0.1312 0.4917 -3.0E-4 -2.0E-4 5.0E-4 -0.029 -0.025 0.054 -0.01 -0.009 0.019 -0.01 -0.008 0.018 23 I 127 0.5525 0.7851 0.28 0.2475 -0.4753 0.8443 0.7959 -0.3972 -0.4569 -0.0179 -0.0032 0.0211 -2.406 -0.424 2.83 -0.859 -0.151 1.01 -0.803 -0.141 0.944 24 C 13 0.8649 0.3449 0.3648 -0.3367 -0.1406 0.9311 -0.3724 0.9281 0.0055 -0.0084 -0.0066 0.015 -4.486 -3.531 8.018 -1.601 -1.26 2.861 -1.497 -1.178 2.674 25 H 1 0.8029 -0.5957 -0.0219 0.5905 0.7998 -0.1079 0.0818 0.0737 0.9939 -0.4807 -0.478 0.9587 -64.508 -64.147 128.655 -23.018 -22.889 45.907 -21.517 -21.397 42.915 26 C 13 0.9658 -0.2443 -0.0872 0.1214 0.1288 0.9842 0.2292 0.9611 -0.154 -0.0571 -0.0042 0.0613 -30.443 -2.238 32.681 -10.863 -0.799 11.661 -10.155 -0.747 10.901 27 H 1 -7.0E-4 -0.1401 0.9901 -0.0249 0.9898 0.14 0.9997 0.0245 0.0042 -0.0238 -0.0057 0.0294 -3.188 -0.761 3.949 -1.137 -0.272 1.409 -1.063 -0.254 1.317 28 C 13 -0.6586 0.7488 0.0742 0.7473 0.6625 -0.052 0.088 -0.0212 0.9959 -0.0777 -0.0589 0.1366 5.623 4.262 -9.885 2.006 1.521 -3.527 1.876 1.422 -3.297 29 O 17 0.7172 -0.694 0.0631 0.2172 0.3086 0.9261 0.6622 0.6505 -0.372 -0.0035 -5.0E-4 0.0041 -0.474 -0.07 0.544 -0.169 -0.025 0.194 -0.158 -0.023 0.181 30 C 13 0.5491 -0.1936 0.813 -0.3789 0.8095 0.4486 0.7449 0.5544 -0.3712 -0.0027 -0.0017 0.0045 -1.466 -0.928 2.394 -0.523 -0.331 0.854 -0.489 -0.31 0.799 31 H 1 0.5081 -0.3166 0.801 0.6118 -0.522 -0.5944 0.6063 0.792 -0.0715 -0.0019 -0.0017 0.0036 -1.019 -0.927 1.946 -0.364 -0.331 0.694 -0.34 -0.309 0.649 32 H 1 -0.2057 -0.0233 0.9783 -0.5067 0.8578 -0.0861 0.8373 0.5134 0.1883 -0.0029 -0.0017 0.0046 -1.562 -0.916 2.477 -0.557 -0.327 0.884 -0.521 -0.305 0.826 33 H 1 0.6563 0.7498 -0.0834 0.743 -0.6616 -0.1008 0.1308 -0.0042 0.9914 -0.3334 -0.3245 0.6579 24.123 23.479 -47.602 8.608 8.378 -16.986 8.047 7.832 -15.878 34 O 17 1.5404 1.3811 1.4988 2.5547 -442.7059 -435.0385 -430.0238 13.3399 -1.5361 2.7131 -6.7832 0.8842 5.8989 13.3399 -1.5361 2.7131 -201.5923 8.3649 -52.0002 -57.3674 98.3434 -48.5861 -43.6192 2.7679 -23.3409 21.8783 -14928.5791 -10830.8193 -10467.4890 667.1080 -471.0691 63.1478 25.9588 -281.6029 18.4798 -4328.7161 -4203.4001 -3558.8332 155.8355 -122.3243 28.3276 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -3894.8139387 0.756341 0. 0.750029 2.246E-9 9.255E-6 0.6799743,2.0783199,-2.7582942,-3.1450553,-7.27899,-7.5641935 C01 [X(C5H6B11I11O2)] 0.5174955 0.2405138 -0.8274089 0.000004056 0.000003936 -0.000000814 -0.000003842 0.000003299 0.000000244 0.000000275 0.000003515 0.000010338 0.000013430 -0.000024355 0.000014317 0.000017075 0.000022390 0.000002584 -0.000022769 -0.000000301 -0.000003739 0.000001957 0.000000805 0.000002358 -0.000016996 -0.000020439 -0.000027823 0.000016702 0.000036905 0.000016965 0.000017078 -0.000017580 -0.000001513 -0.000004136 -0.000011791 0.000007081 0.000000100 -0.000000290 0.000001937 0.000000550 -0.000004661 -0.000004223 0.000000066 -0.000001528 -0.000000298 0.000000126 -0.000008274 -0.000006956 0.000004177 -0.000003250 -0.000003647 0.000000030 -0.000002022 -0.000001284 -0.000002631 0.000005056 0.000003042 -0.000001296 -0.000005185 -0.000000707 0.000000353 -0.000000693 0.000000411 0.000003397 0.000000712 -0.000002785 -0.000026511 0.000003350 0.000003092 0.000003618 -0.000002207 0.000000030 -0.000000073 0.000009737 -0.000023798 -0.000002017 0.000001768 0.000003281 0.000001454 0.000001619 0.000004733 0.000003359 0.000001245 -0.000008142 -0.000006364 0.000005188 0.000013652 0.000002936 0.000007744 0.000003260 -0.000005443 -0.000000450 0.000003133 0.000000058 0.000001002 -0.000001811 0.000000984 0.000000581 -0.000000586 -0.000001686 0.000001042 -0.000003111 -0.000000382 -0.000001930 -0.000002873 0.000002362 -0.000004941 0.000003653 1606.9224699999997 AuxInfo=1/0/N:30,26,24,28,22,4,5,8,10,9,11,1,6,7,3,2,14,15,18,20,19,21,12,16,17,13,23,34,29/E:(6,7,8,9,10)(11,12,13,14,15)(17,18,19,20,21)(22,23,24,25,26)/CRV:2.3,4.3,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,28.1/rA:35nB6B6B6B6B6B6B6B6B6B6B6IIIIIIIIIIC6ICHC3HC3OCHHHO1H/rB:s1;s2;s1;s4;s2s3s5;s1s2s3;s1s4s7;s3s7s8;s3s5s6s9;s1s2s4s5s6;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s4s5s8s9s10;s2;s22;s24;s24;s26;s26;s28;s29;s30;s30;s30;s28;s24;/rC:-1.3278,.831,.0707;-.1919,.2989,1.3383;.5076,-1.2628,.8345;-.3994,1.0996,-1.4183;1.3096,.735,-1.0734;1.4434,.2437,.6265;-1.2041,-.9015,.4879;-1.3306,-.4003,-1.2108;-.1948,-1.6918,-.7463;1.4346,-.9871,-.6492;.3079,1.5368,.1529;-3.0992,1.9912,.503;1.0947,-2.7906,2.246;-.9469,2.5362,-2.9294;2.8916,1.7228,-2.1614;3.2341,.6494,1.7662;-2.8173,-1.9655,1.4552;-3.0686,-.7982,-2.4259;-.479,-3.7416,-1.3696;3.1708,-2.1443,-1.2064;.6407,3.6046,.6828;.2793,-.4409,-1.8356;-.5074,.7819,3.4202;.5934,-.72,-3.3136;.8904,.2215,-3.7631;-.4403,-1.3662,-4.1563;-.8143,-2.3433,-3.905;-.8711,-.8539,-5.434;-.2677,.3161,-5.7716;-.7339,.9295,-6.97;-1.7997,1.1447,-6.8989;-.1679,1.8515,-7.0677;-.5636,.2819,-7.8298;-1.6902,-1.3978,-6.1527;1.4817,-1.3606,-3.312; Gaussian 16 GINC-PAUL10 MY119NOKO Title ES64L-G16RevC.02 99 C1[X(C5H6B11I11O2)] UB3LYP def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/def2TZVPP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1606.9224699999997 AuxInfo=1/0/N:30,26,24,28,22,4,5,8,10,9,11,1,6,7,3,2,14,15,18,20,19,21,12,16,17,13,23,34,29/E:(6,7,8,9,10)(11,12,13,14,15)(17,18,19,20,21)(22,23,24,25,26)/CRV:2.3,4.3,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,28.1/rA:35nB6B6B6B6B6B6B6B6B6B6B6IIIIIIIIIIC6ICHC3HC3OCHHHO1H/rB:s1;s2;s1;s4;s2s3s5;s1s2s3;s1s4s7;s3s7s8;s3s5s6s9;s1s2s4s5s6;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s4s5s8s9s10;s2;s22;s24;s24;s26;s26;s28;s29;s30;s30;s30;s28;s24;/rC:-1.3278,.831,.0707;-.1919,.2989,1.3383;.5076,-1.2628,.8345;-.3994,1.0996,-1.4183;1.3096,.735,-1.0734;1.4434,.2437,.6265;-1.2041,-.9015,.4879;-1.3306,-.4003,-1.2108;-.1948,-1.6918,-.7463;1.4346,-.9871,-.6492;.3079,1.5368,.1529;-3.0992,1.9912,.503;1.0947,-2.7906,2.246;-.9469,2.5362,-2.9294;2.8916,1.7228,-2.1614;3.2341,.6494,1.7662;-2.8173,-1.9655,1.4552;-3.0686,-.7982,-2.4259;-.479,-3.7416,-1.3696;3.1708,-2.1443,-1.2064;.6407,3.6046,.6828;.2793,-.4409,-1.8356;-.5074,.7819,3.4202;.5935,-.72,-3.3136;.8904,.2215,-3.7631;-.4403,-1.3662,-4.1563;-.8143,-2.3433,-3.905;-.8711,-.8539,-5.434;-.2677,.3161,-5.7716;-.7339,.9295,-6.97;-1.7997,1.1447,-6.8989;-.1679,1.8515,-7.0677;-.5636,.2819,-7.8298;-1.6902,-1.3978,-6.1527;1.4817,-1.3606,-3.312; 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 R51 R52 R53 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 22 24 24 24 26 26 28 28 29 30 30 30 2 4 7 8 11 12 3 6 7 11 23 6 7 9 10 13 5 8 11 14 22 6 10 11 15 22 10 11 16 8 9 17 9 18 22 10 19 22 20 22 21 24 25 26 35 27 28 29 34 30 31 32 33 1.7833 1.7752 1.7863 1.7772 1.7834 2.1612 1.7839 1.7843 1.7857 1.7853 2.1603 1.7857 1.7834 1.7822 1.771 2.1612 1.7811 1.7777 1.7777 2.1557 1.7343 1.7745 1.778 1.7748 2.1592 1.7393 1.7726 1.7848 2.1611 1.7756 1.7795 2.161 1.7815 2.1577 1.7274 1.7779 2.1612 1.7251 2.1596 1.7437 2.1604 1.5366 1.0848 1.482 1.0952 1.0759 1.4424 1.359 1.2179 1.4247 1.0896 1.0863 1.0898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 2 2 2 4 4 7 7 8 8 11 1 1 1 3 3 6 6 7 7 11 2 2 2 6 6 6 7 7 9 10 1 1 1 5 5 8 8 11 11 14 4 4 4 6 6 10 10 11 11 15 2 2 2 3 3 3 5 10 10 11 1 1 1 2 2 2 3 3 8 9 1 1 1 4 4 4 7 7 9 18 3 3 3 7 7 7 8 8 10 19 3 3 3 5 5 6 6 6 9 20 1 1 1 2 2 2 4 4 5 6 4 4 4 5 5 5 8 8 9 10 22 22 22 25 25 26 24 24 27 26 26 29 28 29 29 29 31 31 32 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 11 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 26 26 26 28 28 28 29 30 30 30 30 30 30 4 8 12 7 12 11 12 11 12 12 3 6 23 11 23 7 23 11 23 23 9 10 13 7 9 13 10 13 13 13 5 14 22 8 14 11 14 14 22 22 6 10 15 15 22 11 15 15 22 22 5 10 16 5 11 16 16 11 16 16 3 9 17 8 9 17 8 17 17 17 9 18 22 7 9 18 18 22 18 22 8 19 22 10 19 22 10 19 19 22 5 20 22 9 20 9 20 22 20 22 5 6 21 4 5 21 6 21 21 21 9 10 24 8 9 24 10 24 24 24 25 26 35 26 35 35 27 28 28 29 34 34 30 31 32 33 32 33 33 107.9539 107.8681 122.6885 107.8457 121.0115 108.0325 122.053 107.9937 120.9897 122.0105 108.0726 108.0237 121.6851 108.0424 121.6815 107.9826 121.683 107.9761 121.7638 121.7167 107.862 107.7911 122.7441 108.023 107.8375 122.0128 107.9422 122.0608 121.077 120.9986 107.9635 123.7783 105.7876 107.8974 121.0532 108.226 120.7372 123.829 105.9853 121.5132 108.3307 108.1756 120.7842 123.648 106.0957 108.2013 120.7836 123.7096 105.8969 121.5014 107.7278 107.6999 122.9029 107.7971 107.9861 122.0876 121.0434 107.9964 120.9285 122.0762 107.9595 107.94 122.0316 107.8337 107.8994 122.7501 108.1476 121.9878 120.9297 121.0081 108.257 122.3529 105.9976 108.2108 107.9466 120.7826 122.967 105.843 121.784 122.8663 107.9393 122.4072 106.0923 107.8088 123.1393 105.7682 108.1307 121.9067 120.8121 122.8047 108.2942 123.6076 105.78 107.845 120.9291 108.6075 123.6257 105.9873 120.6803 121.6636 107.8769 107.9983 122.0987 107.753 107.6704 122.9532 108.0265 120.8937 120.9924 122.0322 112.6214 111.9499 118.2166 112.1915 112.1084 115.0365 112.2565 122.8704 122.1255 117.5201 107.2692 118.9146 105.7068 109.4976 106.6334 108.155 120.3707 123.8587 115.1887 113.1536 124.4004 122.446 115.7389 110.5008 105.6965 110.8992 110.3552 108.7688 110.6074 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 4 4 4 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 4 4 4 11 11 11 12 12 12 2 2 2 11 11 11 12 12 12 7 7 7 8 8 8 12 12 12 1 1 1 11 11 11 23 23 23 1 1 1 7 7 7 23 23 23 6 6 6 11 11 11 23 23 23 3 3 3 7 7 7 23 23 23 7 7 7 9 9 9 13 13 13 6 6 6 10 10 10 13 13 13 2 2 2 6 6 6 13 13 13 2 2 2 7 7 7 13 13 13 1 1 1 8 8 8 14 14 14 5 5 5 11 11 11 14 14 14 8 8 8 14 14 14 22 22 22 1 1 1 11 11 11 14 14 14 4 4 4 15 15 15 22 22 22 4 4 4 11 11 11 15 15 15 10 10 10 15 15 15 22 22 22 6 6 6 11 11 11 15 15 15 2 2 2 11 11 11 16 16 16 3 3 3 10 10 10 16 16 16 2 2 2 3 3 3 17 17 17 1 1 1 2 2 2 17 17 17 1 1 1 4 4 4 18 18 18 1 1 1 7 7 7 18 18 18 7 7 7 8 8 8 19 19 19 3 3 3 7 7 7 19 19 19 3 3 3 6 6 6 20 20 20 4 4 4 5 5 5 8 8 8 9 9 9 10 10 10 22 22 25 25 35 35 24 24 27 27 26 34 28 28 28 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 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 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 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 26 26 26 26 28 28 29 29 29 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 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 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 22 22 22 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 28 28 28 28 29 29 30 30 30 3 6 23 3 6 23 3 6 23 5 14 22 5 14 22 5 14 22 3 9 17 3 9 17 3 9 17 9 18 22 9 18 22 9 18 22 5 6 21 5 6 21 5 6 21 9 10 13 9 10 13 9 10 13 5 10 16 5 10 16 5 10 16 8 9 17 8 9 17 8 9 17 4 5 21 4 5 21 4 5 21 5 11 16 5 11 16 5 11 16 1 8 17 1 8 17 1 8 17 8 19 22 8 19 22 8 19 22 5 20 22 5 20 22 5 20 22 6 10 15 6 10 15 6 10 15 7 9 18 7 9 18 7 9 18 2 6 21 2 6 21 2 6 21 9 10 24 9 10 24 9 10 24 2 3 16 2 3 16 2 3 16 3 9 20 3 9 20 3 9 20 1 2 21 1 2 21 1 2 21 8 9 24 8 9 24 8 9 24 9 20 22 9 20 22 9 20 22 1 4 21 1 4 21 1 4 21 4 18 22 4 18 22 4 18 22 10 19 22 10 19 22 10 19 22 3 10 19 3 10 19 3 10 19 5 10 24 5 10 24 5 10 24 5 6 20 5 6 20 5 6 20 4 5 24 4 5 24 4 5 24 4 8 24 4 8 24 4 8 24 25 26 35 25 26 35 25 26 35 25 26 35 25 26 35 27 28 27 28 27 28 29 34 29 34 30 30 31 32 33 -63.3847 0.132 148.3336 0.0734 63.5902 -148.2082 148.2475 -148.2358 -0.0342 -0.0235 -150.3964 62.1856 -63.4525 146.1745 -1.2435 148.9782 -1.3948 -148.8128 63.5863 0.1424 -147.1339 0.2391 -63.2047 149.519 -149.2536 147.3025 0.0262 -0.2441 149.6993 -62.1001 63.2404 -146.8162 1.3844 -149.0647 0.8786 149.0793 62.9997 -0.1996 -149.7541 -0.1956 -63.3949 147.0506 -147.4918 149.3088 -0.2457 0.1247 63.5418 -148.3084 -63.2974 0.1198 148.2695 148.4078 -148.1751 -0.0254 -0.19 -63.6867 148.2032 63.3178 -0.1789 -148.2891 -148.3923 148.111 0.0008 -63.6296 -0.091 148.2767 -0.2038 63.3349 -148.2975 148.1114 -148.3499 0.0178 63.5485 0.035 -148.2366 0.1631 -63.3503 148.378 -148.1701 148.3165 0.0448 -63.1344 0.0639 149.6691 0.1419 63.3402 -147.0546 147.354 -149.4477 0.1575 -0.1871 63.1182 -149.4832 -63.3861 -0.0808 147.3178 149.3068 -147.388 0.0107 -0.2748 -149.9914 61.6858 -63.6321 146.6513 -1.6715 148.7883 -0.9282 -149.2511 -0.229 150.1951 -62.3701 63.2335 -146.3423 1.0924 -149.0443 1.3798 148.8146 -0.0947 63.2972 -151.3558 -63.5325 -0.1405 145.2065 151.2433 -145.3648 -0.0177 63.2101 -0.2946 -147.1606 -0.0659 -63.5707 149.5633 -151.4347 145.0606 -1.8054 -0.0605 63.3002 -149.0584 150.2174 -146.4219 1.2195 -61.9481 1.4125 149.0539 1.9892 -65.2764 153.3165 64.9079 -2.3577 -143.7648 -146.3401 146.3943 4.9872 0.1759 63.4714 -148.9218 150.4263 -146.2781 1.3287 -61.8635 1.432 149.0388 -63.2481 0.5222 145.3861 0.2521 64.0224 -151.1137 151.4046 -144.8251 0.0388 -63.4793 -0.1762 148.8413 146.4071 -150.2898 -1.2723 -1.0637 62.2394 -148.7431 65.1091 -2.6049 -148.0159 2.0283 -65.6857 148.9032 -146.3282 145.9578 0.5468 0.3824 -150.1331 62.0532 -63.0216 146.4628 -1.3509 149.2466 -1.2689 -149.0826 0.084 -63.1409 149.6629 63.1909 -0.0341 -147.2302 -149.5254 147.2497 0.0536 0.1667 -148.6535 62.4284 -63.2359 147.9439 -0.9741 148.9547 0.1345 -148.7835 63.6221 -147.9222 1.0226 0.3252 148.7809 -62.2743 -148.7013 -0.2456 148.6992 0.3216 -62.7669 150.2212 63.7071 0.6186 -146.3933 -149.8272 147.0844 0.0725 -2.1473 64.7837 -146.0259 -65.1938 1.7372 150.9276 145.8489 -147.2201 1.9704 -63.9305 -0.4395 151.1014 -0.7043 62.7867 -145.6724 146.7371 -149.7719 1.769 -64.6586 2.6875 145.2903 -1.8992 65.4469 -151.9503 147.176 -145.478 -2.8751 65.5287 -1.7891 -152.7719 2.3397 -64.978 144.0391 -146.2533 146.429 -4.5539 33.15 -91.6711 146.6537 -36.7732 -161.5943 76.7306 106.182 -18.6391 -140.3142 -178.3814 56.7974 -64.8777 -106.1285 129.0504 7.3753 -60.2162 128.9595 176.0494 5.225 60.2212 -110.6031 -2.3029 177.6914 -173.558 6.4363 -174.9419 5.0636 59.1575 178.5518 -61.5375 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00144 0.00237 0.00589 0.00775 0.01000 0.01006 0.01082 0.01123 0.01173 0.01238 0.01407 0.01416 0.01419 0.01434 0.01514 0.01532 0.01612 0.01635 0.01940 0.01977 0.02023 0.02049 0.02164 0.02189 0.02213 0.02235 0.02265 0.02301 0.02303 0.02338 0.02394 0.02472 0.02500 0.02603 0.02686 0.02772 0.03009 0.03087 0.03180 0.03368 0.03379 0.03536 0.03583 0.03645 0.03647 0.03701 0.03721 0.04188 0.04432 0.06491 0.06706 0.06780 0.06871 0.06978 0.07079 0.07200 0.07590 0.08080 0.08295 0.08471 0.08485 0.08646 0.08984 0.09187 0.09531 0.10729 0.11106 0.12756 0.13617 0.14378 0.14439 0.14448 0.14469 0.14498 0.14509 0.14524 0.14561 0.14630 0.14653 0.14873 0.18380 0.18400 0.18654 0.21087 0.23973 0.24790 0.25873 0.30025 0.32721 0.33414 0.33589 0.34417 0.34551 0.35648 0.37236 0.37857 0.40956 0.45215 0.79196 Angle between quadratic step and forces= 47.77 degrees. 1 2 0.00012011 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 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 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 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-0.00004 -0.00001 -0.00012 0.00001 -0.00002 -0.00003 0.00000 0.00010 -0.00009 -0.00007 0.00004 -0.00000 0.00009 -0.00004 -0.00004 -0.00004 -0.00004 0.00004 0.00008 0.00001 0.00000 0.00003 -0.00005 0.00003 -0.00002 -0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00005 0.00001 0.00001 0.00005 0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00007 0.00004 0.00006 -0.00006 0.00005 0.00008 -0.00010 0.00002 0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00005 0.00007 0.00007 -0.00010 -0.00000 -0.00005 -0.00010 -0.00000 -0.00005 -0.00007 0.00003 -0.00001 0.00004 0.00002 -0.00007 0.00003 0.00001 -0.00008 -0.00001 -0.00003 -0.00012 0.00002 -0.00002 0.00003 0.00002 -0.00002 0.00003 0.00010 0.00006 0.00011 0.00005 0.00000 0.00003 0.00004 -0.00001 0.00002 0.00001 -0.00004 -0.00001 -0.00001 -0.00003 -0.00002 -0.00004 -0.00006 -0.00005 0.00005 0.00003 0.00004 0.00000 -0.00000 0.00004 0.00000 -0.00000 0.00004 -0.00009 -0.00010 -0.00006 -0.00001 0.00003 0.00010 -0.00003 0.00001 0.00008 -0.00010 -0.00006 0.00001 -0.00001 0.00003 -0.00005 -0.00002 0.00002 -0.00005 0.00011 0.00015 0.00007 -0.00009 0.00002 -0.00004 -0.00008 0.00003 -0.00003 -0.00005 0.00006 -0.00001 0.00004 0.00004 0.00004 0.00003 0.00004 0.00004 -0.00007 -0.00006 -0.00006 0.00011 0.00007 -0.00013 0.00002 -0.00001 -0.00021 -0.00003 -0.00006 -0.00026 -0.00001 0.00007 -0.00005 -0.00006 0.00002 -0.00010 0.00005 0.00013 0.00001 0.00004 0.00005 -0.00003 -0.00007 -0.00006 -0.00013 -0.00002 -0.00000 -0.00008 -0.00015 -0.00008 0.00002 -0.00011 -0.00004 0.00006 -0.00008 -0.00001 0.00008 -0.00010 -0.00006 -0.00014 0.00011 0.00015 0.00007 0.00004 0.00008 0.00001 -0.00001 -0.00005 -0.00002 -0.00004 -0.00007 -0.00004 0.00014 0.00010 0.00013 -0.00000 0.00002 0.00005 -0.00009 -0.00006 -0.00004 0.00000 0.00003 0.00005 -0.00009 -0.00011 -0.00005 -0.00003 -0.00005 0.00000 -0.00006 -0.00008 -0.00002 0.00004 0.00003 -0.00004 0.00002 0.00001 -0.00006 0.00008 0.00007 -0.00001 -0.00003 -0.00001 0.00007 0.00002 0.00004 0.00013 -0.00009 -0.00007 0.00002 0.00006 0.00010 -0.00006 0.00004 0.00008 -0.00008 0.00010 0.00013 -0.00002 0.00003 0.00003 -0.00010 0.00005 0.00005 -0.00008 0.00004 0.00004 -0.00009 0.00012 0.00001 0.00005 0.00001 -0.00009 -0.00005 0.00008 -0.00002 0.00002 0.00005 0.00004 0.00003 0.00011 0.00010 0.00009 -0.00003 -0.00004 -0.00005 -0.00001 -0.00006 -0.00003 0.00008 0.00004 0.00006 0.00000 -0.00005 -0.00003 0.00010 0.00009 -0.00004 0.00015 0.00014 0.00001 0.00002 0.00000 -0.00013 -0.00001 -0.00009 -0.00009 0.00006 -0.00002 -0.00002 -0.00002 -0.00010 -0.00010 -0.00003 -0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00006 0.00007 0.00011 0.00012 0.00013 0.00017 0.00007 0.00008 0.00012 -0.00046 -0.00031 -0.00041 -0.00027 -0.00053 -0.00039 0.00001 -0.00011 0.00014 0.00002 -0.00033 -0.00021 0.00035 0.00037 0.00035 3.37000 3.35455 3.37563 3.35853 3.37018 4.08414 3.37101 3.37187 3.37446 3.37373 4.08245 3.37433 3.37022 3.36786 3.34683 4.08412 3.36585 3.35933 3.35940 4.07367 3.27713 3.35339 3.36000 3.35397 4.08036 3.28698 3.34981 3.37270 4.08388 3.35548 3.36281 4.08377 3.36655 4.07734 3.26423 3.35973 4.08415 3.25992 4.08103 3.29541 4.08261 2.90382 2.04993 2.80054 2.06956 2.03322 2.72577 2.56820 2.30152 2.69237 2.05909 2.05273 2.05940 1.88413 1.88269 2.14127 1.88222 2.11211 1.88550 2.13022 1.88488 2.11166 2.12948 1.88622 1.88535 2.12387 1.88567 2.12371 1.88462 2.12373 1.88454 2.12522 2.12437 1.88251 1.88134 2.14237 1.88535 1.88205 2.12960 1.88395 2.13036 2.11316 2.11176 1.88438 2.16024 1.84641 1.88330 2.11275 1.88898 2.10720 2.16115 1.84989 2.12081 1.89066 1.88795 2.10813 2.15820 1.85168 1.88844 2.10799 2.15931 1.84816 2.12049 1.88026 1.87978 2.14512 1.88148 1.88474 2.13081 2.11250 1.88493 2.11049 2.13066 1.88424 1.88386 2.12988 1.88211 1.88316 2.14241 1.88757 2.12908 2.11056 2.11201 1.88933 2.13544 1.84993 1.88852 1.88386 2.10810 2.14622 1.84729 2.12569 2.14449 1.88401 2.13640 1.85177 1.88172 2.14913 1.84604 1.88739 2.12753 2.10853 2.14329 1.89006 2.15737 1.84615 1.88221 2.11064 1.89547 2.15774 1.84976 2.10630 2.12347 1.88285 1.88494 2.13106 1.88063 1.87926 2.14599 1.88538 2.10998 2.11160 2.12987 1.96560 1.95387 2.06327 1.95821 1.95658 2.00770 1.95929 2.14449 2.13158 2.05108 1.87216 2.07541 1.84489 1.91113 1.86118 1.88767 2.10087 2.16178 2.01037 1.97493 2.17117 2.13708 2.02000 1.92862 1.84475 1.93556 1.92607 1.89836 1.93045 -1.10622 0.00232 2.58892 0.00133 1.10987 -2.58671 2.58743 -2.58721 -0.00060 -0.00048 -2.62487 1.08541 -1.10752 2.55128 -0.02163 2.60006 -0.02432 -2.59723 1.10978 0.00250 -2.56797 0.00417 -1.10311 2.60961 -2.60492 2.57099 0.00052 -0.00436 2.61274 -1.08390 1.10365 -2.56243 0.02411 -2.60174 0.01537 2.60191 1.09959 -0.00346 -2.61377 -0.00338 -1.10644 2.56644 -2.57423 2.60590 -0.00441 0.00220 1.10900 -2.58844 -1.10473 0.00207 2.58782 2.59030 -2.58609 -0.00033 -0.00326 -1.11154 2.58666 1.10515 -0.00313 -2.58811 -2.58992 2.58499 0.00000 -1.11055 -0.00161 2.58790 -0.00359 1.10535 -2.58833 2.58508 -2.58916 0.00035 1.10913 0.00061 -2.58718 0.00285 -1.10567 2.58972 -2.58615 2.58851 0.00072 -1.10192 0.00114 2.61232 0.00244 1.10550 -2.56651 2.57171 -2.60842 0.00276 -0.00328 1.10165 -2.60902 -1.10632 -0.00139 2.57113 2.60600 -2.57226 0.00026 -0.00488 -2.61782 1.07658 -1.11067 2.55958 -0.02921 2.59679 -0.01614 -2.60493 -0.00396 2.62144 -1.08852 1.10367 -2.55411 0.01910 -2.60138 0.02402 2.59724 -0.00154 1.10482 -2.64178 -1.10883 -0.00247 2.53412 2.63967 -2.53716 -0.00057 1.10321 -0.00508 -2.56849 -0.00121 -1.10950 2.61027 -2.64298 2.53191 -0.03150 -0.00102 1.10485 -2.60159 2.62172 -2.55560 0.02115 -1.08121 0.02465 2.60140 0.03457 -1.13936 2.67590 1.13275 -0.04119 -2.50911 -2.55420 2.55505 0.08713 0.00297 1.10773 -2.59931 2.62554 -2.55288 0.02326 -1.07968 0.02508 2.60122 -1.10390 0.00907 2.53745 0.00436 1.11733 -2.63747 2.64264 -2.52757 0.00081 -1.10793 -0.00305 2.59782 2.55520 -2.62312 -0.02224 -0.01856 1.08631 -2.59600 1.13628 -0.04557 -2.58341 0.03536 -1.14649 2.59886 -2.55397 2.54737 0.00952 0.00671 -2.62029 1.08299 -1.09991 2.55627 -0.02364 2.60492 -0.02208 -2.60199 0.00143 -1.10203 2.61218 1.10291 -0.00055 -2.56953 -2.60980 2.56993 0.00095 0.00297 -2.59440 1.08952 -1.10363 2.58219 -0.01708 2.59985 0.00248 -2.59678 1.11045 -2.58170 0.01775 0.00573 2.59677 -1.08698 -2.59528 -0.00424 2.59520 0.00573 -1.09548 2.62191 1.11191 0.01070 -2.55510 -2.61489 2.56708 0.00128 -0.03743 1.13073 -2.54860 -1.13773 0.03042 2.63428 2.54551 -2.56951 0.03434 -1.11580 -0.00773 2.63718 -0.01221 1.09587 -2.54241 2.56105 -2.61406 0.03085 -1.12840 0.04699 2.53575 -0.03299 1.14240 -2.65202 2.56873 -2.53906 -0.05031 1.14368 -0.03132 -2.66646 0.04090 -1.13410 2.51394 -2.55262 2.55556 -0.07958 0.57854 -1.59999 2.55961 -0.64183 -2.82036 1.33923 1.85328 -0.32525 -2.44884 -3.11323 0.99143 -1.13216 -1.85222 2.25243 0.12884 -1.05143 2.25045 3.07223 0.09093 1.05053 -1.93077 -0.04019 3.10118 -3.02902 0.11235 -3.05364 0.08817 1.03284 3.11668 -1.07368 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000817 0.000120 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.093645e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 22 24 24 24 26 26 28 28 29 30 30 30 2 4 7 8 11 12 3 6 7 11 23 6 7 9 10 13 5 8 11 14 22 6 10 11 15 22 10 11 16 8 9 17 9 18 22 10 19 22 20 22 21 24 25 26 35 27 28 29 34 30 31 32 33 1.7833 1.7752 1.7863 1.7772 1.7834 2.1612 1.7839 1.7843 1.7857 1.7853 2.1603 1.7857 1.7834 1.7822 1.771 2.1612 1.7811 1.7777 1.7777 2.1557 1.7343 1.7745 1.778 1.7748 2.1592 1.7393 1.7726 1.7848 2.1611 1.7756 1.7795 2.161 1.7815 2.1577 1.7274 1.7779 2.1612 1.7251 2.1596 1.7437 2.1604 1.5366 1.0848 1.482 1.0952 1.0759 1.4424 1.359 1.2179 1.4247 1.0896 1.0863 1.0898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 2 2 2 4 4 7 7 8 8 11 1 1 1 3 3 6 6 7 7 11 2 2 2 6 6 6 7 7 9 10 1 1 1 5 5 8 8 11 11 14 4 4 4 6 6 10 10 11 11 15 2 2 2 3 3 3 5 10 10 11 1 1 1 2 2 2 3 3 8 9 1 1 1 4 4 4 7 7 9 18 3 3 3 7 7 7 8 8 10 19 3 3 3 5 5 6 6 6 9 20 1 1 1 2 2 2 4 4 5 6 4 4 4 5 5 5 8 8 9 10 22 22 22 25 25 26 24 24 27 26 26 29 28 29 29 29 31 31 32 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 11 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 26 26 26 28 28 28 29 30 30 30 30 30 30 4 8 12 7 12 11 12 11 12 12 3 6 23 11 23 7 23 11 23 23 9 10 13 7 9 13 10 13 13 13 5 14 22 8 14 11 14 14 22 22 6 10 15 15 22 11 15 15 22 22 5 10 16 5 11 16 16 11 16 16 3 9 17 8 9 17 8 17 17 17 9 18 22 7 9 18 18 22 18 22 8 19 22 10 19 22 10 19 19 22 5 20 22 9 20 9 20 22 20 22 5 6 21 4 5 21 6 21 21 21 9 10 24 8 9 24 10 24 24 24 25 26 35 26 35 35 27 28 28 29 34 34 30 31 32 33 32 33 33 107.9539 107.8681 122.6885 107.8457 121.0115 108.0325 122.053 107.9937 120.9897 122.0105 108.0726 108.0237 121.6851 108.0424 121.6815 107.9826 121.683 107.9761 121.7638 121.7167 107.862 107.7911 122.7441 108.023 107.8375 122.0128 107.9422 122.0608 121.077 120.9986 107.9635 123.7783 105.7876 107.8974 121.0532 108.226 120.7372 123.829 105.9853 121.5132 108.3307 108.1756 120.7842 123.648 106.0957 108.2013 120.7836 123.7096 105.8969 121.5014 107.7278 107.6999 122.9029 107.7971 107.9861 122.0876 121.0434 107.9964 120.9285 122.0762 107.9595 107.94 122.0316 107.8337 107.8994 122.7501 108.1476 121.9878 120.9297 121.0081 108.257 122.3529 105.9976 108.2108 107.9466 120.7826 122.967 105.843 121.784 122.8663 107.9393 122.4072 106.0923 107.8088 123.1393 105.7682 108.1307 121.9067 120.8121 122.8047 108.2942 123.6076 105.78 107.845 120.9291 108.6075 123.6257 105.9873 120.6803 121.6636 107.8769 107.9983 122.0987 107.753 107.6704 122.9532 108.0265 120.8937 120.9924 122.0322 112.6214 111.9499 118.2166 112.1915 112.1084 115.0365 112.2565 122.8704 122.1255 117.5201 107.2692 118.9146 105.7068 109.4976 106.6334 108.155 120.3707 123.8587 115.1887 113.1536 124.4004 122.446 115.7389 110.5008 105.6965 110.8992 110.3552 108.7688 110.6074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 4 4 4 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 4 4 4 11 11 11 12 12 12 2 2 2 11 11 11 12 12 12 7 7 7 8 8 8 12 12 12 1 1 1 11 11 11 23 23 23 1 1 1 7 7 7 23 23 23 6 6 6 11 11 11 23 23 23 3 3 3 7 7 7 23 23 23 7 7 7 9 9 9 13 13 13 6 6 6 10 10 10 13 13 13 2 2 2 6 6 6 13 13 13 2 2 2 7 7 7 13 13 13 1 1 1 8 8 8 14 14 14 5 5 5 11 11 11 14 14 14 8 8 8 14 14 14 22 22 22 1 1 1 11 11 11 14 14 14 4 4 4 15 15 15 22 22 22 4 4 4 11 11 11 15 15 15 10 10 10 15 15 15 22 22 22 6 6 6 11 11 11 15 15 15 2 2 2 11 11 11 16 16 16 3 3 3 10 10 10 16 16 16 2 2 2 3 3 3 17 17 17 1 1 1 2 2 2 17 17 17 1 1 1 4 4 4 18 18 18 1 1 1 7 7 7 18 18 18 7 7 7 8 8 8 19 19 19 3 3 3 7 7 7 19 19 19 3 3 3 6 6 6 20 20 20 4 4 4 5 5 5 8 8 8 9 9 9 10 10 10 22 22 25 25 35 35 24 24 27 27 26 34 28 28 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 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 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 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 26 26 26 26 28 28 29 29 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 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 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 22 22 22 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 28 28 28 28 29 29 30 30 3 6 23 3 6 23 3 6 23 5 14 22 5 14 22 5 14 22 3 9 17 3 9 17 3 9 17 9 18 22 9 18 22 9 18 22 5 6 21 5 6 21 5 6 21 9 10 13 9 10 13 9 10 13 5 10 16 5 10 16 5 10 16 8 9 17 8 9 17 8 9 17 4 5 21 4 5 21 4 5 21 5 11 16 5 11 16 5 11 16 1 8 17 1 8 17 1 8 17 8 19 22 8 19 22 8 19 22 5 20 22 5 20 22 5 20 22 6 10 15 6 10 15 6 10 15 7 9 18 7 9 18 7 9 18 2 6 21 2 6 21 2 6 21 9 10 24 9 10 24 9 10 24 2 3 16 2 3 16 2 3 16 3 9 20 3 9 20 3 9 20 1 2 21 1 2 21 1 2 21 8 9 24 8 9 24 8 9 24 9 20 22 9 20 22 9 20 22 1 4 21 1 4 21 1 4 21 4 18 22 4 18 22 4 18 22 10 19 22 10 19 22 10 19 22 3 10 19 3 10 19 3 10 19 5 10 24 5 10 24 5 10 24 5 6 20 5 6 20 5 6 20 4 5 24 4 5 24 4 5 24 4 8 24 4 8 24 4 8 24 25 26 35 25 26 35 25 26 35 25 26 35 25 26 35 27 28 27 28 27 28 29 34 29 34 30 30 31 32 -63.3847 0.132 148.3336 0.0734 63.5902 -148.2082 148.2475 -148.2358 -0.0342 -0.0235 -150.3964 62.1856 -63.4525 146.1745 -1.2435 148.9782 -1.3948 -148.8128 63.5863 0.1424 -147.1339 0.2391 -63.2047 149.519 -149.2536 147.3025 0.0262 -0.2441 149.6993 -62.1001 63.2404 -146.8162 1.3844 -149.0647 0.8786 149.0793 62.9997 -0.1996 -149.7541 -0.1956 -63.3949 147.0506 -147.4918 149.3088 -0.2457 0.1247 63.5418 -148.3084 -63.2974 0.1198 148.2695 148.4078 -148.1751 -0.0254 -0.19 -63.6867 148.2032 63.3178 -0.1789 -148.2891 -148.3923 148.111 0.0008 -63.6296 -0.091 148.2767 -0.2038 63.3349 -148.2975 148.1114 -148.3499 0.0178 63.5485 0.035 -148.2366 0.1631 -63.3503 148.378 -148.1701 148.3165 0.0448 -63.1344 0.0639 149.6691 0.1419 63.3402 -147.0546 147.354 -149.4477 0.1575 -0.1871 63.1182 -149.4832 -63.3861 -0.0808 147.3178 149.3068 -147.388 0.0107 -0.2748 -149.9914 61.6858 -63.6321 146.6513 -1.6715 148.7883 -0.9282 -149.2511 -0.229 150.1951 -62.3701 63.2335 -146.3423 1.0924 -149.0443 1.3798 148.8146 -0.0947 63.2972 -151.3558 -63.5325 -0.1405 145.2065 151.2433 -145.3648 -0.0177 63.2101 -0.2946 -147.1606 -0.0659 -63.5707 149.5633 -151.4347 145.0606 -1.8054 -0.0605 63.3002 -149.0584 150.2174 -146.4219 1.2195 -61.9481 1.4125 149.0539 1.9892 -65.2764 153.3165 64.9079 -2.3577 -143.7648 -146.3401 146.3943 4.9872 0.1759 63.4714 -148.9218 150.4263 -146.2781 1.3287 -61.8635 1.432 149.0388 -63.2481 0.5222 145.3861 0.2521 64.0224 -151.1137 151.4046 -144.8251 0.0388 -63.4793 -0.1762 148.8413 146.4071 -150.2898 -1.2723 -1.0637 62.2394 -148.7431 65.1091 -2.6049 -148.0159 2.0283 -65.6857 148.9032 -146.3282 145.9578 0.5468 0.3824 -150.1331 62.0532 -63.0216 146.4628 -1.3509 149.2466 -1.2689 -149.0826 0.084 -63.1409 149.6629 63.1909 -0.0341 -147.2302 -149.5254 147.2497 0.0536 0.1667 -148.6535 62.4284 -63.2359 147.9439 -0.9741 148.9547 0.1345 -148.7835 63.6221 -147.9222 1.0226 0.3252 148.7809 -62.2743 -148.7013 -0.2456 148.6992 0.3216 -62.7669 150.2212 63.7071 0.6186 -146.3933 -149.8272 147.0844 0.0725 -2.1473 64.7837 -146.0259 -65.1938 1.7372 150.9276 145.8489 -147.2201 1.9704 -63.9305 -0.4395 151.1014 -0.7043 62.7867 -145.6724 146.7371 -149.7719 1.769 -64.6586 2.6875 145.2903 -1.8992 65.4469 -151.9503 147.176 -145.478 -2.8751 65.5287 -1.7891 -152.7719 2.3397 -64.978 144.0391 -146.2533 146.429 -4.5539 33.15 -91.6711 146.6537 -36.7732 -161.5943 76.7306 106.182 -18.6391 -140.3142 -178.3814 56.7974 -64.8777 -106.1285 129.0504 7.3753 -60.2162 128.9595 176.0494 5.225 60.2212 -110.6031 -2.3029 177.6914 -173.558 6.4363 -174.9419 5.0636 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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 1 def2TZVPP (5D, 7F) 1387 A 1192 A 1192 2219 1387 192 191 7871.6797196262 35 35 35 1.00e+00 60 F 0.000000 1.783333 0.000000 2.887248 1.783861 0.000000 1.775174 2.878054 3.388033 0.000000 2.876454 2.874212 2.876567 1.781139 0.000000 2.886724 1.784318 1.785662 2.882633 1.774548 0.000000 1.786317 1.785692 1.783434 2.878492 3.381517 2.887881 0.000000 1.777190 2.878115 2.882020 1.777661 2.877256 3.389019 1.775606 0.000000 2.883745 2.882495 1.782222 2.878467 2.873984 2.883502 1.779541 1.781523 0.000000 3.384454 2.872159 1.771024 2.882605 1.777996 1.772635 2.874571 2.882053 1.777942 0.000000 1.783424 1.785327 2.888310 1.777726 1.774841 1.784801 2.888577 2.880485 3.389038 2.877970 0.000000 2.161233 3.466164 4.869087 3.431536 4.847738 4.868683 3.458261 3.432869 4.854028 5.545574 3.455108 0.000000 4.869874 3.467516 2.161227 5.549097 4.847096 3.457037 3.455940 4.852241 3.438564 3.427822 4.870906 6.594836 0.000000 3.471783 4.877376 5.542094 2.155668 3.432274 4.859335 4.854063 3.424049 4.817441 4.825402 3.474780 4.087862 7.702373 0.000000 4.856059 4.876853 4.855197 3.430969 2.159250 3.472403 5.539060 4.820695 4.815435 3.428316 3.473640 6.562114 6.559322 3.998232 0.000000 4.870176 3.470360 3.458139 4.852427 3.431405 2.161079 4.872079 5.549883 4.853009 3.427873 3.457221 6.595975 4.079349 6.564223 4.085985 0.000000 3.457734 3.469003 3.454566 4.847494 5.542371 4.870387 2.161039 3.430357 3.434983 4.843999 4.871273 4.079478 4.075441 6.556547 7.699059 6.599560 0.000000 3.452243 4.863015 4.861656 3.426604 4.832042 5.546264 3.460900 2.157671 3.446551 4.844769 4.848096 4.044825 6.567297 3.984110 6.476895 7.706754 4.060694 0.000000 4.868640 4.872462 3.460575 4.842092 4.829779 4.854129 3.470225 3.451742 2.161190 3.430485 5.549678 6.575544 4.056274 6.485564 6.468991 6.549924 4.074521 4.060279 0.000000 5.542606 4.873614 3.469064 4.828453 3.431076 3.470731 4.853326 4.827423 3.426853 2.159606 4.857370 7.703072 4.080032 6.467703 3.993084 4.079853 6.555355 6.498417 3.987299 0.000000 3.455825 3.471438 4.871653 3.430979 3.430203 3.455896 4.873047 4.848873 5.549151 4.846461 2.160414 4.077047 6.599095 4.087752 4.086221 4.078311 6.601595 6.542788 7.709288 6.558998 0.000000 2.798996 3.292857 2.803004 1.734321 1.739300 2.808128 2.794874 1.727386 1.725129 1.743748 2.804696 4.774781 4.779623 3.400455 3.407676 4.784612 4.768905 3.418288 3.418576 3.414402 4.779027 0.000000 3.448849 2.160349 3.449237 4.850141 4.847313 3.449648 3.452152 4.849875 4.855620 4.843606 3.451061 4.085323 4.087505 6.602117 6.602525 4.092979 4.092055 6.575246 6.588251 6.595223 4.096304 5.453199 0.000000 4.189334 4.826516 4.184290 2.808744 2.765572 4.144323 4.209010 2.868138 2.855962 2.806767 4.146292 5.962674 5.953728 3.622662 3.546382 5.886642 5.993809 3.768945 3.749506 3.620944 5.888647 1.536603 6.986542 0.000000 4.471028 5.215533 4.846367 2.816518 2.770145 4.424331 4.870258 3.440076 3.733548 3.384270 4.171886 6.103190 6.724805 3.070647 2.970573 6.020701 6.764668 4.301368 4.828039 4.163372 5.592303 2.127806 7.339472 1.084780 0.000000 4.845886 5.746709 5.081001 3.684868 4.120819 5.386544 4.729469 3.225129 3.434233 3.994846 5.249433 6.328588 6.735990 4.121980 4.962211 7.255313 6.123533 3.197601 3.661874 4.727275 7.020982 2.599920 7.875382 1.481998 2.108607 0.000000 5.113340 5.904323 5.037595 4.267235 4.690898 5.685420 4.639911 3.361644 3.284117 4.182968 5.725507 6.590900 6.455904 4.977845 5.771230 7.583412 5.734702 3.107614 2.914773 4.816900 7.651312 3.016202 7.969926 2.228524 3.082874 1.075935 0.000000 5.774846 6.903191 6.431273 4.490444 5.127792 6.579563 5.931445 4.272261 4.809730 5.313034 6.190235 6.950320 8.160662 4.215620 5.613142 8.423470 7.244582 3.725636 5.001151 5.989518 7.718713 3.800306 9.011345 2.580481 2.655413 1.442420 2.135236 0.000000 5.959976 7.110309 6.836197 4.425169 4.973487 6.623285 6.445219 4.737519 5.412030 5.552908 6.076281 7.084804 8.705630 3.669944 4.999321 8.318106 7.995790 4.503367 5.990534 6.222293 7.300565 4.045260 9.206693 2.802987 2.320346 2.338615 3.294698 1.359035 0.000000 7.066411 8.349828 8.201047 5.564365 6.243643 7.932049 7.693792 5.940815 6.774658 6.951863 7.224304 7.910016 10.105263 4.353594 6.074243 9.599175 9.149083 5.392984 7.297125 7.610095 8.222601 5.409872 10.393730 4.225180 3.663858 3.643270 4.484585 2.357663 1.424736 0.000000 6.992574 8.435140 8.421651 5.656787 6.615953 8.243787 7.688079 5.912837 6.962429 7.352805 7.370457 7.562632 10.367815 4.291887 6.692232 10.033296 8.972165 5.039063 7.496189 8.241790 8.335939 5.698514 10.406000 4.696666 4.233433 3.959096 4.701105 2.646238 2.074740 1.089627 0.000000 7.303660 8.548210 8.520501 5.703887 6.273781 8.023792 8.108013 6.381691 7.246733 7.198784 7.243119 8.119597 10.482671 4.266320 5.783491 9.542294 9.707124 6.081165 7.990418 7.840112 7.987313 5.729722 10.547757 4.613623 3.833678 4.347860 5.293018 3.237651 2.011769 1.086254 1.786239 0.000000 7.956396 9.175705 8.865880 6.465546 7.025884 8.691306 8.425921 6.698203 7.362598 7.560760 8.127668 8.876250 10.663577 5.407716 6.793076 10.326711 9.815409 6.053426 7.611191 7.981351 9.217126 6.096231 11.261291 4.768567 4.319279 4.028236 4.728507 2.669241 2.079720 1.089781 1.771733 1.789096 0.000000 6.620385 7.825524 7.325900 5.506127 6.272668 7.646635 6.676857 5.054374 5.617063 6.342066 7.236388 7.600611 8.957272 5.139900 6.830947 9.547166 7.711849 4.018481 5.462432 6.975106 8.785271 4.840652 9.888893 3.706066 3.871927 2.355611 2.590996 1.217911 2.259714 2.645502 2.652011 3.703003 2.627464 0.000000 4.913202 5.213497 4.260476 3.630093 3.071265 4.252900 4.675909 3.639616 3.082717 2.689322 4.666773 6.839194 5.752012 4.607624 3.580428 5.735778 6.447771 4.669833 3.645025 2.810793 6.428029 2.114629 7.339606 1.095160 1.748213 2.099316 2.566874 3.208647 3.452700 4.851235 5.469002 5.209975 5.224188 4.258176 0.000000 C5H6B11I11O2(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 0 0 0 1606.9224699999997 AuxInfo=1/0/N:30,26,24,28,22,4,5,8,10,9,11,1,6,7,3,2,14,15,18,20,19,21,12,16,17,13,23,34,29/E:(6,7,8,9,10)(11,12,13,14,15)(17,18,19,20,21)(22,23,24,25,26)/CRV:2.3,4.3,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,28.1/rA:35nB6B6B6B6B6B6B6B6B6B6B6IIIIIIIIIIC6ICHC3HC3OCHHHO1H/rB:s1;s2;s1;s4;s2s3s5;s1s2s3;s1s4s7;s3s7s8;s3s5s6s9;s1s2s4s5s6;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s4s5s8s9s10;s2;s22;s24;s24;s26;s26;s28;s29;s30;s30;s30;s28;s24;/rC:.1634,.0369,-1.6309;-1.487,.0612,-.9558;-1.4749,-.8647,.5689;1.2343,.8734,-.4885;.2484,1.4157,.8921;-1.4316,.92,.6073;-.4869,-1.4111,-.8117;1.1905,-.9034,-.5266;.1847,-1.457,.8356;-.4077,-.0234,1.7045;-.4173,1.476,-.752;.556,.0733,-3.7559;-3.1853,-1.9845,1.2701;3.0105,1.9445,-1.0754;.8029,3.168,2.0254;-3.0827,2.0925,1.3617;-.9285,-3.234,-1.885;2.8931,-2.0354,-1.2158;.6025,-3.2965,1.8904;-.6718,-.0647,3.8475;-.7642,3.364,-1.7432;1.1767,-.0527,.9767;-3.2321,.1306,-2.2273;2.391,-.0011,1.917;2.8176,.9931,1.8377;3.4623,-1.013,1.76;3.2421,-2.0602,1.872;4.8632,-.6891,1.6455;5.1041,.6484,1.6458;6.4576,1.0333,1.4227;6.8068,.6601,.4604;6.4593,2.1195,1.4299;7.1069,.6435,2.2064;5.755,-1.5137,1.5565;1.9851,-.0882,2.9304; 0.0338775 0.0317546 0.0308531 1 -3894.81393865 0.7563 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 3.83D-13 1.00D-09 XBig12= 1.45D+03 4.36D+00. AX will form 35 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.83D-13 1.00D-09 XBig12= 3.07D+02 2.30D+00. 107 vectors produced by pass 2 Test12= 3.83D-13 1.00D-09 XBig12= 9.39D+00 3.71D-01. 105 vectors produced by pass 3 Test12= 3.83D-13 1.00D-09 XBig12= 3.70D-01 6.36D-02. 105 vectors produced by pass 4 Test12= 3.83D-13 1.00D-09 XBig12= 6.76D-03 6.38D-03. 105 vectors produced by pass 5 Test12= 3.83D-13 1.00D-09 XBig12= 8.99D-05 4.32D-04. 105 vectors produced by pass 6 Test12= 3.83D-13 1.00D-09 XBig12= 7.93D-07 4.91D-05. 90 vectors produced by pass 7 Test12= 3.83D-13 1.00D-09 XBig12= 7.58D-09 5.28D-06. 50 vectors produced by pass 8 Test12= 3.83D-13 1.00D-09 XBig12= 5.68D-11 3.72D-07. 17 vectors produced by pass 9 Test12= 3.83D-13 1.00D-09 XBig12= 5.75D-13 3.46D-08. 4 vectors produced by pass 10 Test12= 3.83D-13 1.00D-09 XBig12= 2.54D-13 1.66D-08. 4 vectors produced by pass 11 Test12= 3.83D-13 1.00D-09 XBig12= 9.92D-13 2.58D-08. 4 vectors produced by pass 12 Test12= 3.83D-13 1.00D-09 XBig12= 1.48D-12 4.11D-08. 4 vectors produced by pass 13 Test12= 3.83D-13 1.00D-09 XBig12= 5.84D-13 1.76D-08. 4 vectors produced by pass 14 Test12= 3.83D-13 1.00D-09 XBig12= 2.06D-12 5.96D-08. 3 vectors produced by pass 15 Test12= 3.83D-13 1.00D-09 XBig12= 1.66D-12 3.67D-08. 3 vectors produced by pass 16 Test12= 3.83D-13 1.00D-09 XBig12= 5.26D-13 2.25D-08. 3 vectors produced by pass 17 Test12= 3.83D-13 1.00D-09 XBig12= 5.42D-13 2.91D-08. 3 vectors produced by pass 18 Test12= 3.83D-13 1.00D-09 XBig12= 2.98D-13 1.53D-08. 3 vectors produced by pass 19 Test12= 3.83D-13 1.00D-09 XBig12= 9.20D-13 2.84D-08. 3 vectors produced by pass 20 Test12= 3.83D-13 1.00D-09 XBig12= 1.76D-13 1.13D-08. 3 vectors produced by pass 21 Test12= 3.83D-13 1.00D-09 XBig12= 6.19D-13 2.65D-08. 3 vectors produced by pass 22 Test12= 3.83D-13 1.00D-09 XBig12= 4.68D-13 1.97D-08. 3 vectors produced by pass 23 Test12= 3.83D-13 1.00D-09 XBig12= 9.69D-13 3.37D-08. 3 vectors produced by pass 24 Test12= 3.83D-13 1.00D-09 XBig12= 2.95D-13 1.73D-08. 3 vectors produced by pass 25 Test12= 3.83D-13 1.00D-09 XBig12= 1.27D-12 3.05D-08. 3 vectors produced by pass 26 Test12= 3.83D-13 1.00D-09 XBig12= 2.61D-13 1.43D-08. 3 vectors produced by pass 27 Test12= 3.83D-13 1.00D-09 XBig12= 5.87D-13 2.57D-08. 3 vectors produced by pass 28 Test12= 3.83D-13 1.00D-09 XBig12= 3.15D-13 1.79D-08. 3 vectors produced by pass 29 Test12= 3.83D-13 1.00D-09 XBig12= 2.32D-13 1.49D-08. 3 vectors produced by pass 30 Test12= 3.83D-13 1.00D-09 XBig12= 1.43D-13 1.12D-08. 3 vectors produced by pass 31 Test12= 3.83D-13 1.00D-09 XBig12= 1.41D-13 1.37D-08. 3 vectors produced by pass 32 Test12= 3.83D-13 1.00D-09 XBig12= 1.12D-13 9.40D-09. 3 vectors produced by pass 33 Test12= 3.83D-13 1.00D-09 XBig12= 2.81D-13 2.13D-08. 3 vectors produced by pass 34 Test12= 3.83D-13 1.00D-09 XBig12= 7.32D-14 8.64D-09. 3 vectors produced by pass 35 Test12= 3.83D-13 1.00D-09 XBig12= 4.73D-13 2.18D-08. 3 vectors produced by pass 36 Test12= 3.83D-13 1.00D-09 XBig12= 1.95D-13 1.41D-08. 3 vectors produced by pass 37 Test12= 3.83D-13 1.00D-09 XBig12= 4.78D-13 1.89D-08. 3 vectors produced by pass 38 Test12= 3.83D-13 1.00D-09 XBig12= 1.47D-13 1.10D-08. 3 vectors produced by pass 39 Test12= 3.83D-13 1.00D-09 XBig12= 4.17D-13 2.34D-08. 3 vectors produced by pass 40 Test12= 3.83D-13 1.00D-09 XBig12= 8.18D-14 7.31D-09. 3 vectors produced by pass 41 Test12= 3.83D-13 1.00D-09 XBig12= 4.21D-13 1.85D-08. 3 vectors produced by pass 42 Test12= 3.83D-13 1.00D-09 XBig12= 5.70D-14 6.78D-09. 3 vectors produced by pass 43 Test12= 3.83D-13 1.00D-09 XBig12= 3.66D-13 1.69D-08. 3 vectors produced by pass 44 Test12= 3.83D-13 1.00D-09 XBig12= 6.53D-14 8.08D-09. 3 vectors produced by pass 45 Test12= 3.83D-13 1.00D-09 XBig12= 3.75D-13 1.80D-08. 3 vectors produced by pass 46 Test12= 3.83D-13 1.00D-09 XBig12= 1.41D-13 1.10D-08. 3 vectors produced by pass 47 Test12= 3.83D-13 1.00D-09 XBig12= 3.09D-13 1.80D-08. 3 vectors produced by pass 48 Test12= 3.83D-13 1.00D-09 XBig12= 1.14D-13 1.13D-08. 3 vectors produced by pass 49 Test12= 3.83D-13 1.00D-09 XBig12= 2.30D-13 1.39D-08. 3 vectors produced by pass 50 Test12= 3.83D-13 1.00D-09 XBig12= 2.02D-13 1.41D-08. 3 vectors produced by pass 51 Test12= 3.83D-13 1.00D-09 XBig12= 1.76D-13 1.10D-08. 3 vectors produced by pass 52 Test12= 3.83D-13 1.00D-09 XBig12= 2.37D-13 1.40D-08. 3 vectors produced by pass 53 Test12= 3.83D-13 1.00D-09 XBig12= 1.60D-13 1.15D-08. 3 vectors produced by pass 54 Test12= 3.83D-13 1.00D-09 XBig12= 2.03D-13 1.21D-08. 3 vectors produced by pass 55 Test12= 3.83D-13 1.00D-09 XBig12= 1.14D-13 1.12D-08. 3 vectors produced by pass 56 Test12= 3.83D-13 1.00D-09 XBig12= 3.97D-13 1.77D-08. 3 vectors produced by pass 57 Test12= 3.83D-13 1.00D-09 XBig12= 7.39D-14 6.17D-09. 3 vectors produced by pass 58 Test12= 3.83D-13 1.00D-09 XBig12= 4.80D-13 2.02D-08. 3 vectors produced by pass 59 Test12= 3.83D-13 1.00D-09 XBig12= 6.76D-14 6.46D-09. 3 vectors produced by pass 60 Test12= 3.83D-13 1.00D-09 XBig12= 1.49D-13 1.26D-08. 3 vectors produced by pass 61 Test12= 3.83D-13 1.00D-09 XBig12= 2.08D-13 1.28D-08. 3 vectors produced by pass 62 Test12= 3.83D-13 1.00D-09 XBig12= 5.02D-14 7.03D-09. 3 vectors produced by pass 63 Test12= 3.83D-13 1.00D-09 XBig12= 1.08D-13 1.22D-08. 3 vectors produced by pass 64 Test12= 3.83D-13 1.00D-09 XBig12= 8.60D-14 7.77D-09. 3 vectors produced by pass 65 Test12= 3.83D-13 1.00D-09 XBig12= 1.52D-13 1.19D-08. 3 vectors produced by pass 66 Test12= 3.83D-13 1.00D-09 XBig12= 9.12D-14 8.72D-09. 3 vectors produced by pass 67 Test12= 3.83D-13 1.00D-09 XBig12= 1.72D-13 1.47D-08. 3 vectors produced by pass 68 Test12= 3.83D-13 1.00D-09 XBig12= 4.16D-14 5.29D-09. 3 vectors produced by pass 69 Test12= 3.83D-13 1.00D-09 XBig12= 2.58D-13 1.61D-08. 3 vectors produced by pass 70 Test12= 3.83D-13 1.00D-09 XBig12= 1.42D-13 1.14D-08. 3 vectors produced by pass 71 Test12= 3.83D-13 1.00D-09 XBig12= 1.31D-13 1.08D-08. 3 vectors produced by pass 72 Test12= 3.83D-13 1.00D-09 XBig12= 2.16D-13 1.22D-08. 3 vectors produced by pass 73 Test12= 3.83D-13 1.00D-09 XBig12= 1.44D-13 9.57D-09. 3 vectors produced by pass 74 Test12= 3.83D-13 1.00D-09 XBig12= 2.44D-13 1.37D-08. 3 vectors produced by pass 75 Test12= 3.83D-13 1.00D-09 XBig12= 1.61D-13 1.13D-08. 3 vectors produced by pass 76 Test12= 3.83D-13 1.00D-09 XBig12= 2.30D-13 1.26D-08. 3 vectors produced by pass 77 Test12= 3.83D-13 1.00D-09 XBig12= 1.16D-13 1.09D-08. 3 vectors produced by pass 78 Test12= 3.83D-13 1.00D-09 XBig12= 2.16D-13 1.40D-08. 3 vectors produced by pass 79 Test12= 3.83D-13 1.00D-09 XBig12= 2.63D-13 1.59D-08. 3 vectors produced by pass 80 Test12= 3.83D-13 1.00D-09 XBig12= 2.22D-13 1.34D-08. 3 vectors produced by pass 81 Test12= 3.83D-13 1.00D-09 XBig12= 5.86D-14 6.54D-09. 3 vectors produced by pass 82 Test12= 3.83D-13 1.00D-09 XBig12= 1.38D-13 1.26D-08. 3 vectors produced by pass 83 Test12= 3.83D-13 1.00D-09 XBig12= 1.33D-13 1.09D-08. 3 vectors produced by pass 84 Test12= 3.83D-13 1.00D-09 XBig12= 2.69D-13 1.44D-08. 3 vectors produced by pass 85 Test12= 3.83D-13 1.00D-09 XBig12= 1.81D-13 9.80D-09. 3 vectors produced by pass 86 Test12= 3.83D-13 1.00D-09 XBig12= 3.05D-13 1.69D-08. 3 vectors produced by pass 87 Test12= 3.83D-13 1.00D-09 XBig12= 9.52D-14 7.95D-09. 3 vectors produced by pass 88 Test12= 3.83D-13 1.00D-09 XBig12= 1.71D-13 1.00D-08. 3 vectors produced by pass 89 Test12= 3.83D-13 1.00D-09 XBig12= 6.81D-14 5.92D-09. 3 vectors produced by pass 90 Test12= 3.83D-13 1.00D-09 XBig12= 2.58D-13 1.51D-08. 3 vectors produced by pass 91 Test12= 3.83D-13 1.00D-09 XBig12= 1.24D-13 1.35D-08. 3 vectors produced by pass 92 Test12= 3.83D-13 1.00D-09 XBig12= 2.65D-13 1.95D-08. 3 vectors produced by pass 93 Test12= 3.83D-13 1.00D-09 XBig12= 1.50D-13 9.25D-09. 3 vectors produced by pass 94 Test12= 3.83D-13 1.00D-09 XBig12= 1.43D-13 1.03D-08. 3 vectors produced by pass 95 Test12= 3.83D-13 1.00D-09 XBig12= 8.58D-14 7.45D-09. 3 vectors produced by pass 96 Test12= 3.83D-13 1.00D-09 XBig12= 6.69D-14 6.81D-09. 3 vectors produced by pass 97 Test12= 3.83D-13 1.00D-09 XBig12= 2.25D-13 1.18D-08. 3 vectors produced by pass 98 Test12= 3.83D-13 1.00D-09 XBig12= 1.48D-13 1.09D-08. 3 vectors produced by pass 99 Test12= 3.83D-13 1.00D-09 XBig12= 1.30D-13 8.58D-09. 3 vectors produced by pass100 Test12= 3.83D-13 1.00D-09 XBig12= 2.97D-13 1.36D-08. 3 vectors produced by pass101 Test12= 3.83D-13 1.00D-09 XBig12= 1.10D-13 7.47D-09. 3 vectors produced by pass102 Test12= 3.83D-13 1.00D-09 XBig12= 2.28D-13 1.20D-08. 3 vectors produced by pass103 Test12= 3.83D-13 1.00D-09 XBig12= 1.30D-13 9.98D-09. 3 vectors produced by pass104 Test12= 3.83D-13 1.00D-09 XBig12= 1.19D-13 9.77D-09. 3 vectors produced by pass105 Test12= 3.83D-13 1.00D-09 XBig12= 1.49D-13 1.18D-08. 3 vectors produced by pass106 Test12= 3.83D-13 1.00D-09 XBig12= 1.69D-13 1.04D-08. 3 vectors produced by pass107 Test12= 3.83D-13 1.00D-09 XBig12= 1.04D-13 8.20D-09. 3 vectors produced by pass108 Test12= 3.83D-13 1.00D-09 XBig12= 1.58D-13 1.19D-08. 3 vectors produced by pass109 Test12= 3.83D-13 1.00D-09 XBig12= 1.35D-13 9.81D-09. 3 vectors produced by pass110 Test12= 3.83D-13 1.00D-09 XBig12= 1.09D-13 8.88D-09. 3 vectors produced by pass111 Test12= 3.83D-13 1.00D-09 XBig12= 1.07D-13 1.38D-08. 3 vectors produced by pass112 Test12= 3.83D-13 1.00D-09 XBig12= 1.59D-13 1.03D-08. 3 vectors produced by pass113 Test12= 3.83D-13 1.00D-09 XBig12= 6.19D-14 6.30D-09. 3 vectors produced by pass114 Test12= 3.83D-13 1.00D-09 XBig12= 2.34D-13 1.17D-08. 3 vectors produced by pass115 Test12= 3.83D-13 1.00D-09 XBig12= 5.82D-14 6.14D-09. 3 vectors produced by pass116 Test12= 3.83D-13 1.00D-09 XBig12= 2.31D-13 1.15D-08. 3 vectors produced by pass117 Test12= 3.83D-13 1.00D-09 XBig12= 7.37D-14 8.26D-09. 3 vectors produced by pass118 Test12= 3.83D-13 1.00D-09 XBig12= 3.62D-13 1.73D-08. 3 vectors produced by pass119 Test12= 3.83D-13 1.00D-09 XBig12= 3.95D-14 4.84D-09. 3 vectors produced by pass120 Test12= 3.83D-13 1.00D-09 XBig12= 1.88D-13 1.35D-08. 3 vectors produced by pass121 Test12= 3.83D-13 1.00D-09 XBig12= 9.90D-14 8.58D-09. 3 vectors produced by pass122 Test12= 3.83D-13 1.00D-09 XBig12= 3.20D-13 1.49D-08. 3 vectors produced by pass123 Test12= 3.83D-13 1.00D-09 XBig12= 1.73D-13 1.13D-08. 3 vectors produced by pass124 Test12= 3.83D-13 1.00D-09 XBig12= 4.60D-14 6.22D-09. 3 vectors produced by pass125 Test12= 3.83D-13 1.00D-09 XBig12= 2.00D-13 1.37D-08. 3 vectors produced by pass126 Test12= 3.83D-13 1.00D-09 XBig12= 1.33D-13 9.53D-09. 3 vectors produced by pass127 Test12= 3.83D-13 1.00D-09 XBig12= 2.86D-13 1.55D-08. 3 vectors produced by pass128 Test12= 3.83D-13 1.00D-09 XBig12= 8.16D-14 7.46D-09. 3 vectors produced by pass129 Test12= 3.83D-13 1.00D-09 XBig12= 1.61D-13 1.10D-08. 3 vectors produced by pass130 Test12= 3.83D-13 1.00D-09 XBig12= 9.33D-14 6.39D-09. 3 vectors produced by pass131 Test12= 3.83D-13 1.00D-09 XBig12= 3.22D-13 1.37D-08. 3 vectors produced by pass132 Test12= 3.83D-13 1.00D-09 XBig12= 1.67D-13 9.88D-09. 3 vectors produced by pass133 Test12= 3.83D-13 1.00D-09 XBig12= 1.84D-13 9.31D-09. 3 vectors produced by pass134 Test12= 3.83D-13 1.00D-09 XBig12= 1.90D-13 1.20D-08. 3 vectors produced by pass135 Test12= 3.83D-13 1.00D-09 XBig12= 1.96D-13 1.16D-08. 3 vectors produced by pass136 Test12= 3.83D-13 1.00D-09 XBig12= 1.20D-13 8.72D-09. 3 vectors produced by pass137 Test12= 3.83D-13 1.00D-09 XBig12= 1.13D-13 9.96D-09. 3 vectors produced by pass138 Test12= 3.83D-13 1.00D-09 XBig12= 1.62D-13 9.57D-09. 3 vectors produced by pass139 Test12= 3.83D-13 1.00D-09 XBig12= 2.69D-13 1.45D-08. 3 vectors produced by pass140 Test12= 3.83D-13 1.00D-09 XBig12= 1.04D-13 9.51D-09. 3 vectors produced by pass141 Test12= 3.83D-13 1.00D-09 XBig12= 1.88D-13 1.32D-08. 3 vectors produced by pass142 Test12= 3.83D-13 1.00D-09 XBig12= 1.21D-13 8.54D-09. 3 vectors produced by pass143 Test12= 3.83D-13 1.00D-09 XBig12= 1.68D-13 1.11D-08. 3 vectors produced by pass144 Test12= 3.83D-13 1.00D-09 XBig12= 3.01D-13 1.71D-08. 3 vectors produced by pass145 Test12= 3.83D-13 1.00D-09 XBig12= 7.71D-14 6.63D-09. 3 vectors produced by pass146 Test12= 3.83D-13 1.00D-09 XBig12= 2.05D-13 1.03D-08. 2 vectors produced by pass147 Test12= 3.83D-13 1.00D-09 XBig12= 4.68D-14 6.18D-09. InvSVY: IOpt=1 It= 1 EMax= 9.95D-14 Solved reduced A of dimension 1318 with 108 vectors. Isotropic polarizability for W= 0.000000 543.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 570.623 3.404 533.924 3.145 2.376 525.384 990.238 -0.573 1001.178 -16.378 10.282 987.959 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 B B B B B B B B B B B I I I I I I I I I I C I C H C H C O C H H H O H 11 11 11 11 11 11 11 11 11 11 11 127 127 127 127 127 127 127 127 127 127 13 127 13 1 13 1 13 17 13 1 1 1 17 1 0.00085 -0.00017 0.00027 -0.00041 -0.00050 0.00036 0.00050 0.00027 -0.00044 -0.00003 0.00073 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00000 0.03339 0.00000 -0.02124 0.00057 0.05736 -0.01039 -0.03345 -0.00139 -0.00152 0.00147 0.00000 0.00121 0.01268 0.02144 1.22220 -0.23786 0.38770 -0.59210 -0.71427 0.52035 0.71434 0.38252 -0.63289 -0.04044 1.04369 -0.00045 -0.00027 0.00017 -0.00054 -0.00043 -0.00029 0.01991 -0.00012 0.00041 -0.00048 37.53416 0.00048 -23.87231 2.53209 64.48110 -46.43837 -37.60328 0.84369 -1.70550 6.56027 0.00863 5.41142 -7.68790 95.83587 0.43611 -0.08488 0.13834 -0.21128 -0.25487 0.18567 0.25489 0.13649 -0.22583 -0.01443 0.37242 -0.00016 -0.00010 0.00006 -0.00019 -0.00015 -0.00010 0.00710 -0.00004 0.00015 -0.00017 13.39312 0.00017 -8.51824 0.90351 23.00846 -16.57037 -13.41778 0.30105 -0.60857 2.34087 0.00308 1.93093 -2.74324 34.19662 0.40768 -0.07934 0.12932 -0.19750 -0.23825 0.17357 0.23828 0.12759 -0.21111 -0.01349 0.34814 -0.00015 -0.00009 0.00006 -0.00018 -0.00014 -0.00010 0.00664 -0.00004 0.00014 -0.00016 12.52005 0.00016 -7.96295 0.84462 21.50858 -15.49017 -12.54310 0.28142 -0.56890 2.18827 0.00288 1.80506 -2.56441 31.96741 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 0.000819 0.000987 0.001890 -0.000848 0.001172 0.001504 0.001537 0.003180 0.004143 0.003259 0.000905 -0.000113 0.000836 -0.001329 -0.000245 0.000581 0.000712 -0.002043 0.001041 0.003151 -0.000023 0.024291 0.000310 0.007691 -0.004956 -0.470144 -0.050063 0.029407 -0.065545 -0.000065 0.001412 0.000197 0.002690 -0.311508 0.002652 -0.001072 -0.000679 -0.001049 -0.000572 0.000729 -0.000619 -0.001259 -0.003314 -0.001967 -0.002082 -0.000580 -0.000268 -0.000419 0.001098 0.001060 -0.000266 -0.000468 -0.015042 0.000866 -0.002223 0.000031 -0.023224 -0.000252 -0.008437 0.011811 -0.471185 0.053108 -0.006006 -0.069358 -0.000037 0.000136 0.001623 -0.000041 -0.329464 -0.004389 0.000253 -0.000308 -0.000841 0.001420 -0.001901 -0.000886 -0.000277 0.000134 -0.002176 -0.001177 -0.000325 0.000382 -0.000417 0.000231 -0.000814 -0.000315 -0.000245 0.017085 -0.001907 -0.000929 -0.000008 -0.001067 -0.000058 0.000746 -0.006856 0.941329 -0.003044 -0.023400 0.134903 0.000102 -0.001548 -0.001820 -0.002649 0.640972 0.001737 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 -0.000667 -0.000263 0.000051 -0.002060 -0.003152 -0.000802 0.000128 -0.002255 0.001531 -0.001181 -0.001001 -0.000792 0.000269 -0.000305 -0.001195 -0.000427 0.000154 0.004086 0.003035 -0.000229 -0.000598 -0.004430 -0.000086 -0.014074 -0.008015 0.009946 0.026886 0.000859 0.008907 0.003468 0.002679 0.002613 0.002728 -0.004921 -0.007909 0.001559 0.000963 0.000554 0.001916 0.000677 0.000375 0.001258 0.004388 0.001369 -0.000062 0.001240 0.000356 0.000021 0.000437 0.000223 -0.000099 0.000282 0.020994 -0.000444 -0.000061 0.000469 0.031889 0.000311 -0.011102 -0.000609 0.116894 0.002142 0.000159 0.018059 -0.001262 -0.002172 -0.000304 0.001246 0.127856 -0.008660 -0.000184 -0.000187 0.000043 -0.003195 -0.000293 -0.000154 0.000377 0.000585 0.000344 -0.000209 -0.000540 0.000086 0.000018 -0.002495 0.000312 0.000008 0.000572 0.008740 -0.000352 0.000373 -0.000520 -0.000304 -0.000050 0.001152 -0.000115 0.105181 -0.010813 0.002512 -0.005169 -0.000974 -0.001123 -0.000261 0.000642 -0.003528 0.002692 PT4238244S 2023-05-24T10:38:31.000 -19.09477 -19.03442 -10.21865 -10.20561 -10.15483 -10.13275 -10.12943 -6.75474 -6.75431 -6.75339 -6.75223 -6.75030 -6.73986 -6.73985 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1.66700 1.66920 1.67269 1.67672 1.67906 1.68400 1.68722 1.68915 1.69184 1.69474 1.69680 1.70157 1.70342 1.70763 1.70873 1.71675 1.71955 1.72260 1.72687 1.72998 1.73465 1.73823 1.74222 1.74665 1.74986 1.75266 1.75419 1.75841 1.76062 1.76631 1.76996 1.77290 1.77823 1.78305 1.78455 1.78764 1.78911 1.79400 1.79704 1.80167 1.80220 1.80707 1.80753 1.81021 1.81090 1.81234 1.82118 1.82230 1.82276 1.82512 1.82861 1.83631 1.84081 1.84181 1.84503 1.85581 1.86413 1.87136 1.87992 1.88538 1.88723 1.89897 1.90003 1.90362 1.90895 1.91975 1.93403 1.93680 1.94055 1.94437 1.94738 1.95119 1.95433 1.95577 1.95863 1.96496 1.96883 1.97359 1.97526 1.98557 1.98716 1.99551 2.02101 2.02831 2.04997 2.06367 2.06692 2.07308 2.07751 2.08465 2.08655 2.09780 2.10551 2.10957 2.11248 2.11946 2.12135 2.14240 2.15473 2.16542 2.17116 2.19167 2.19410 2.21319 2.21443 2.23018 2.23458 2.23867 2.25034 2.25507 2.26419 2.27683 2.28505 2.28613 2.29862 2.30706 2.33146 2.33404 2.34319 2.34491 2.35478 2.36221 2.36511 2.36818 2.37791 2.38944 2.39388 2.42433 2.42898 2.43302 2.43715 2.43832 2.44881 2.45394 2.45912 2.46678 2.47078 2.49627 2.49735 2.50940 2.51789 2.52103 2.52588 2.53050 2.55118 2.56485 2.56663 2.56728 2.57102 2.57909 2.59761 2.61719 2.62841 2.63256 2.65718 2.66059 2.66452 2.66925 2.67722 2.68250 2.68426 2.69811 2.70993 2.71259 2.72022 2.72347 2.73880 2.74561 2.75485 2.75906 2.76788 2.77240 2.77788 2.77944 2.78269 2.78767 2.79618 2.80847 2.81614 2.82067 2.82576 2.83965 2.84061 2.85541 2.86284 2.86882 2.87714 2.88118 2.88877 2.89410 2.89632 2.89867 2.90589 2.92268 2.92793 2.93151 2.93631 2.94142 2.95102 2.95806 2.97143 2.98758 2.99471 2.99914 3.00067 3.00445 3.01030 3.01815 3.01932 3.02470 3.03692 3.04155 3.04793 3.05694 3.06075 3.06564 3.07190 3.07748 3.08353 3.09245 3.09737 3.10340 3.10997 3.12374 3.12923 3.13001 3.13443 3.14362 3.14764 3.15494 3.15575 3.15910 3.16138 3.16378 3.16473 3.17074 3.17210 3.17538 3.17569 3.17716 3.17891 3.18165 3.18345 3.18920 3.19038 3.19488 3.19640 3.19801 3.19904 3.20219 3.20325 3.20662 3.21027 3.21205 3.21539 3.21908 3.22356 3.22707 3.22988 3.23256 3.23712 3.23859 3.23890 3.24308 3.24617 3.24898 3.25500 3.26115 3.26486 3.26656 3.27180 3.27563 3.27916 3.28661 3.28890 3.29350 3.29480 3.30400 3.31059 3.31265 3.31356 3.31864 3.32088 3.32576 3.32789 3.32837 3.32949 3.33183 3.33292 3.33621 3.33834 3.34031 3.34220 3.34557 3.35238 3.35829 3.36144 3.36711 3.37760 3.38458 3.39503 3.39855 3.40187 3.40413 3.40963 3.41403 3.41777 3.42263 3.43163 3.43523 3.43905 3.44366 3.44825 3.46117 3.46889 3.47271 3.48146 3.48908 3.49233 3.50377 3.51072 3.51600 3.51936 3.52149 3.52814 3.53041 3.53118 3.53306 3.53350 3.54287 3.55216 3.55812 3.56501 3.56792 3.57127 3.57793 3.58228 3.58808 3.59638 3.60068 3.60955 3.61419 3.61640 3.62162 3.62662 3.63287 3.63548 3.64157 3.64736 3.65425 3.66028 3.66415 3.68480 3.69736 3.69860 3.70600 3.71136 3.71940 3.72601 3.73513 3.74146 3.74995 3.75762 3.76969 3.79775 3.80201 3.81604 3.82318 3.83867 3.84752 3.84925 3.87288 3.87901 3.88340 3.89978 3.91427 3.92631 3.94117 3.95144 3.97788 3.98155 3.98738 4.00964 4.01957 4.03751 4.05123 4.06323 4.08228 4.09016 4.10724 4.12310 4.13586 4.15235 4.15515 4.19367 4.20917 4.23690 4.25064 4.27797 4.27918 4.30345 4.31372 4.32699 4.34454 4.38330 4.38650 4.43233 4.44758 4.45960 4.46766 4.50803 4.53602 4.57671 4.58856 4.60266 4.61463 4.64340 4.65512 4.72957 4.75597 4.76837 4.80508 4.80731 4.82989 4.83991 4.84373 4.84900 4.85922 4.86569 4.91891 4.93919 4.95049 4.97679 4.98811 5.00677 5.01491 5.02047 5.05430 5.08253 5.12579 5.16715 5.18275 5.18856 5.23780 5.26144 5.28029 5.29403 5.33149 5.38166 5.40635 5.43453 5.45797 5.47678 5.53880 5.57957 5.60110 5.60283 5.64972 5.67080 5.70552 5.77494 5.82807 5.85525 5.89928 6.09067 6.11994 6.27019 6.29140 6.42014 6.46140 6.52332 6.65205 6.81189 6.82821 6.89545 7.00747 7.03318 7.15634 7.24792 7.48880 7.54043 14.76554 14.76963 14.77277 14.77522 14.77641 14.85752 14.86934 14.87312 14.90641 14.90880 15.07547 23.09830 23.37835 23.43893 23.60121 23.68660 34.69936 34.70401 34.73675 34.73830 34.74270 34.76177 34.76620 34.77132 34.77242 34.77604 34.78131 34.78300 34.79437 34.79907 34.80346 34.81107 34.81514 34.82239 34.83216 34.84438 34.86385 34.88709 35.01109 35.01380 35.03066 35.03529 35.04099 35.04373 35.06484 35.06821 35.07795 35.08009 35.08939 43.15096 43.18345 43.18560 43.19596 43.20410 43.20752 43.21169 43.21450 43.22950 43.25200 43.26278 44.02997 44.32226 117.98312 117.98955 117.99093 117.99615 117.99713 117.99987 118.00143 118.00193 118.00943 118.01059 118.01204 2-A. 0.5 0.777 -0.3825 -0.4072 0.6007 0.6881 0.7644 -0.1883 0.6167 -0.0014 -8.0E-4 0.0022 -0.242 -0.142 0.384 -0.086 -0.051 0.137 -0.081 -0.047 0.128 1 B 11 -0.3992 0.3445 0.8497 0.2821 0.9279 -0.2437 0.8724 -0.1424 0.4676 -8.0E-4 -7.0E-4 0.0015 -0.143 -0.122 0.265 -0.051 -0.043 0.094 -0.048 -0.041 0.088 2 B 11 0.0354 0.9601 -0.2773 -0.1892 0.2789 0.9415 0.9813 0.0191 0.1916 -0.0011 -9.0E-4 0.002 -0.181 -0.161 0.342 -0.065 -0.057 0.122 -0.06 -0.054 0.114 3 B 11 0.3953 0.8224 0.4091 0.8143 -0.1077 -0.5704 0.4251 -0.5586 0.7122 -0.0032 -0.0019 0.0051 -0.54 -0.328 0.868 -0.193 -0.117 0.31 -0.18 -0.11 0.289 4 B 11 0.6171 0.5778 -0.5341 0.2945 0.4598 0.8377 0.7297 -0.6743 0.1136 -0.0024 -0.0018 0.0042 -0.405 -0.312 0.717 -0.145 -0.111 0.256 -0.135 -0.104 0.239 5 B 11 -0.0169 0.3809 0.9245 0.3481 0.869 -0.3517 0.9373 -0.3159 0.1473 -0.001 -9.0E-4 0.0018 -0.164 -0.15 0.314 -0.058 -0.054 0.112 -0.055 -0.05 0.105 6 B 11 0.1552 0.8768 -0.4552 -0.4415 0.4738 0.762 0.8837 0.0827 0.4607 -0.0014 -8.0E-4 0.0022 -0.245 -0.132 0.377 -0.088 -0.047 0.135 -0.082 -0.044 0.126 7 B 11 0.458 0.753 -0.4725 -0.3397 0.6395 0.6897 0.8215 -0.1554 0.5487 -0.0051 -0.0015 0.0065 -0.865 -0.254 1.119 -0.309 -0.091 0.399 -0.289 -0.085 0.373 8 B 11 -0.1598 -0.1786 0.9709 -0.255 0.9576 0.1342 0.9536 0.2262 0.1986 -0.0025 -0.0023 0.0048 -0.422 -0.398 0.82 -0.151 -0.142 0.293 -0.141 -0.133 0.274 9 B 11 0.2038 0.9624 0.1795 -0.0335 -0.1764 0.9837 0.9784 -0.2065 -0.0037 -0.0024 -0.0011 0.0035 -0.406 -0.195 0.601 -0.145 -0.07 0.214 -0.135 -0.065 0.2 10 B 11 0.6133 0.5445 -0.5722 -0.0411 0.7455 0.6653 0.7887 -0.3845 0.4796 -0.0011 -0.001 0.0021 -0.195 -0.172 0.368 -0.07 -0.062 0.131 -0.065 -0.058 0.123 11 B 11 0.6759 0.7063 -0.2105 -0.2889 0.5166 0.806 0.6781 -0.484 0.5532 -0.0011 3.0E-4 7.0E-4 -0.113 0.033 0.08 -0.04 0.012 0.028 -0.038 0.011 0.027 12 I 127 -0.192 0.9557 -0.2231 -0.0628 0.2149 0.9746 0.9794 0.2011 0.0187 -5.0E-4 -4.0E-4 9.0E-4 -0.051 -0.044 0.096 -0.018 -0.016 0.034 -0.017 -0.015 0.032 13 I 127 -0.2559 0.6023 0.7562 0.9602 0.2488 0.1269 -0.1117 0.7586 -0.642 -0.0019 -0.0014 0.0033 -0.205 -0.145 0.35 -0.073 -0.052 0.125 -0.068 -0.048 0.117 14 I 127 0.6448 0.4207 -0.6382 0.5758 0.2817 0.7675 -0.5027 0.8624 0.0606 -0.0012 -5.0E-4 0.0018 -0.134 -0.057 0.191 -0.048 -0.02 0.068 -0.045 -0.019 0.064 15 I 127 0.391 0.8913 0.2297 -0.0098 -0.2455 0.9694 0.9203 -0.3813 -0.0872 -5.0E-4 -3.0E-4 8.0E-4 -0.048 -0.034 0.082 -0.017 -0.012 0.029 -0.016 -0.011 0.028 16 I 127 0.0384 0.7645 -0.6435 -0.4401 0.5911 0.676 0.8971 0.2573 0.3591 -9.0E-4 1.0E-4 9.0E-4 -0.101 0.008 0.093 -0.036 0.003 0.033 -0.034 0.003 0.031 17 I 127 0.3352 0.8459 -0.4148 0.7817 -0.4955 -0.3788 0.5259 0.1972 0.8273 -0.0177 -0.0148 0.0325 -1.904 -1.592 3.495 -0.679 -0.568 1.247 -0.635 -0.531 1.166 18 I 127 0.673 -0.6446 0.3628 -0.1907 0.3227 0.9271 0.7147 0.6931 -0.0943 -0.0021 -0.0019 0.004 -0.226 -0.208 0.435 -0.081 -0.074 0.155 -0.075 -0.069 0.145 19 I 127 0.0375 0.9661 -0.2555 0.0295 0.2545 0.9666 0.9989 -0.0438 -0.0189 -0.0023 -8.0E-4 0.0032 -0.25 -0.089 0.34 -0.089 -0.032 0.121 -0.084 -0.03 0.113 20 I 127 0.6729 0.7316 0.1099 -0.4676 0.3055 0.8295 -0.5732 0.6095 -0.5476 -6.0E-4 -5.0E-4 0.0011 -0.064 -0.05 0.114 -0.023 -0.018 0.041 -0.021 -0.017 0.038 21 I 127 0.3975 0.7609 -0.5128 -0.3971 0.6465 0.6514 0.8272 -0.0553 0.5591 -0.0253 -0.0208 0.0461 -3.399 -2.792 6.192 -1.213 -0.996 2.209 -1.134 -0.931 2.065 22 C 13 0.0975 0.9908 0.0936 -0.4995 -0.0326 0.8657 0.8608 -0.1312 0.4917 -3.0E-4 -2.0E-4 5.0E-4 -0.029 -0.025 0.054 -0.01 -0.009 0.019 -0.01 -0.008 0.018 23 I 127 0.5525 0.7851 0.28 0.2475 -0.4753 0.8443 0.7959 -0.3972 -0.4569 -0.0179 -0.0032 0.0211 -2.406 -0.424 2.83 -0.859 -0.151 1.01 -0.803 -0.141 0.944 24 C 13 0.8649 0.3449 0.3648 -0.3367 -0.1406 0.9311 -0.3724 0.9281 0.0055 -0.0084 -0.0066 0.015 -4.486 -3.531 8.018 -1.601 -1.26 2.861 -1.497 -1.178 2.674 25 H 1 0.8029 -0.5957 -0.0219 0.5905 0.7998 -0.1079 0.0818 0.0737 0.9939 -0.4807 -0.478 0.9587 -64.508 -64.147 128.655 -23.018 -22.889 45.907 -21.517 -21.397 42.915 26 C 13 0.9658 -0.2443 -0.0872 0.1214 0.1288 0.9842 0.2292 0.9611 -0.154 -0.0571 -0.0042 0.0613 -30.443 -2.238 32.681 -10.863 -0.799 11.661 -10.155 -0.747 10.901 27 H 1 -7.0E-4 -0.1401 0.9901 -0.0249 0.9898 0.14 0.9997 0.0245 0.0042 -0.0238 -0.0057 0.0294 -3.188 -0.761 3.949 -1.137 -0.272 1.409 -1.063 -0.254 1.317 28 C 13 -0.6586 0.7488 0.0742 0.7473 0.6624 -0.052 0.088 -0.0212 0.9959 -0.0777 -0.0589 0.1366 5.623 4.262 -9.885 2.006 1.521 -3.527 1.876 1.422 -3.297 29 O 17 0.7172 -0.694 0.0631 0.2172 0.3086 0.9261 0.6622 0.6505 -0.372 -0.0035 -5.0E-4 0.0041 -0.474 -0.07 0.544 -0.169 -0.025 0.194 -0.158 -0.023 0.181 30 C 13 0.5491 -0.1936 0.813 -0.3789 0.8095 0.4486 0.7449 0.5544 -0.3712 -0.0027 -0.0017 0.0045 -1.466 -0.928 2.394 -0.523 -0.331 0.854 -0.489 -0.31 0.799 31 H 1 0.5081 -0.3166 0.801 0.6118 -0.522 -0.5944 0.6063 0.792 -0.0715 -0.0019 -0.0017 0.0036 -1.019 -0.927 1.946 -0.364 -0.331 0.694 -0.34 -0.309 0.649 32 H 1 -0.2057 -0.0233 0.9783 -0.5067 0.8578 -0.0861 0.8373 0.5134 0.1883 -0.0029 -0.0017 0.0046 -1.562 -0.916 2.477 -0.557 -0.327 0.884 -0.521 -0.305 0.826 33 H 1 0.6563 0.7498 -0.0834 0.743 -0.6616 -0.1008 0.1308 -0.0042 0.9914 -0.3334 -0.3245 0.6579 24.123 23.479 -47.602 8.608 8.378 -16.986 8.047 7.832 -15.878 34 O 17 -1.3694 -0.0006 -0.0003 0.0003 2.1965 2.5317 24.5632 28.2167 51.2692 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5597 28.2118 51.2689 54.3798 55.3628 57.7457 58.0830 60.3933 64.5191 66.6915 68.5026 70.1094 71.4986 71.9925 72.2485 72.9000 74.3945 77.6024 78.1183 83.7966 85.0946 91.4445 110.5940 128.7693 142.5789 142.7840 145.3448 145.4767 146.6635 148.6465 150.8398 152.5238 152.6893 172.8855 231.7686 250.9720 320.9742 349.6279 362.4129 378.1745 379.3457 395.8110 401.1473 491.0639 498.1506 500.2349 547.1622 565.9553 577.1988 588.2357 631.5097 636.0141 639.0708 639.7793 649.9573 675.2564 695.2810 697.0321 705.3595 712.6628 734.0111 737.6493 740.9743 774.4971 776.5799 783.8456 836.0162 837.0815 853.7310 865.1500 884.3014 890.2571 898.3617 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-1.086687 45 0.330467e+00 -0.480872 -1.107248 46 0.328483e+00 -0.483487 -1.113271 47 0.287592e+00 -0.541223 -1.246213 48 0.273024e+00 -0.563799 -1.298195 49 0.264743e+00 -0.577176 -1.328997 50 0.256909e+00 -0.590220 -1.359033 0.883151e+18 17.946035 41.322273 1 0.894748e+01 0.951701 2.191372 2 0.785666e+01 0.895238 2.061361 3 0.456251e+01 0.659204 1.517873 4 0.433253e+01 0.636742 1.466152 5 0.426527e+01 0.629946 1.450505 6 0.411176e+01 0.614028 1.413851 7 0.409106e+01 0.611836 1.408804 8 0.395550e+01 0.597202 1.375107 9 0.373774e+01 0.572609 1.318480 10 0.363399e+01 0.560383 1.290330 11 0.355256e+01 0.550542 1.267669 12 0.348387e+01 0.542062 1.248144 13 0.342700e+01 0.534914 1.231685 14 0.340731e+01 0.532412 1.225924 15 0.339722e+01 0.531123 1.222957 16 0.337184e+01 0.527867 1.215459 17 0.331533e+01 0.520527 1.198559 18 0.320147e+01 0.505349 1.163610 19 0.318404e+01 0.502979 1.158151 20 0.300655e+01 0.478069 1.100795 21 0.296935e+01 0.472661 1.088343 22 0.280278e+01 0.447589 1.030612 23 0.241801e+01 0.383458 0.882944 24 0.216072e+01 0.334599 0.770443 25 0.201029e+01 0.303259 0.698280 26 0.200829e+01 0.302825 0.697281 27 0.198372e+01 0.297480 0.684974 28 0.198248e+01 0.297209 0.684348 29 0.197142e+01 0.294779 0.678753 30 0.195335e+01 0.290779 0.669544 31 0.193394e+01 0.286442 0.659557 32 0.191943e+01 0.283172 0.652027 33 0.191802e+01 0.282853 0.651293 34 0.176735e+01 0.247324 0.569484 35 0.148542e+01 0.171849 0.395696 36 0.142423e+01 0.153580 0.353631 37 0.126980e+01 0.103737 0.238863 38 0.122705e+01 0.088863 0.204614 39 0.121061e+01 0.083003 0.191121 40 0.119222e+01 0.076355 0.175814 41 0.119093e+01 0.075885 0.174731 42 0.117381e+01 0.069597 0.160253 43 0.116864e+01 0.067682 0.155844 44 0.110315e+01 0.042636 0.098172 45 0.109934e+01 0.041132 0.094710 46 0.109825e+01 0.040701 0.093716 47 0.107681e+01 0.032139 0.074002 48 0.106969e+01 0.029256 0.067365 49 0.106576e+01 0.027661 0.063692 50 0.106214e+01 0.026182 0.060287 0.200000e+01 0.301030 0.693147 0.255112e+10 9.406730 21.659797 0.150647e+09 8.177960 18.830449 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5404 1.3811 1.4988 2.5547 -442.7059 -435.0385 -430.0238 13.3399 -1.5361 2.7131 -6.7832 0.8843 5.8989 13.3399 -1.5361 2.7131 -201.5923 8.3649 -52.0002 -57.3674 98.3434 -48.5861 -43.6193 2.7679 -23.3409 21.8783 -14928.5788 -10830.8191 -10467.4892 667.1080 -471.0692 63.1478 25.9587 -281.6028 18.4798 -4328.7161 -4203.4000 -3558.8332 155.8355 -122.3244 28.3275 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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