Gaussian 16 GINC-PAUL08 MR11XIBY Title AS64L-G16RevC.01 21-Mar-2025 Gaussian 16 3-Jul-2019 AS64L-G16RevC.01 39 39 184 185 1246 (5D, 7F) def2TZVPP 111 111 C1[X(C9H9B11I10)] C1[X(C9H9B11I10)] UM062X def2TZVPP FOpt # opt freq=noraman m062x/def2tzvpp pop=npa empiricaldispersion=gd3 scf=(maxconventionalcycles=150,xqc) guess=mix 1496.0620000000001 -1 2 AuxInfo=1/0/N:36,32,34,30,31,27,24,29,22,2,4,5,8,10,9,11,1,6,7,3,14,15,18,20,19,21,12,16,17,13/E:(2,3)(4,5)(11,12,13,14,15)(16,17,18,19,20)(21,22,23,24,25)(26,27,28,29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.6,19.6,20.6/rA:39nB6B6B6B6B6B6B6B6B6B6B6IIIIIIIIIIC6HCHHC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s4;s2s3s5;s1s2s3;s1s4s7;s3s7s8;s3s5s6s9;s1s2s4s5s6;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s4s5s8s9s10;s22;s2;s24;s24;s24;s27;s27;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;/rC:.8961,.7886,-1.2445;-.7139,-.0021,-1.1615;-.544,-1.3958,-.0409;1.3153,1.4093,.3606;-.0168,.9982,1.4711;-1.2622,.1253,.544;.7867,-.9859,-1.1468;2.032,-.1137,-.2284;1.1432,-1.4634,.5206;-.1225,-.7751,1.5694;-.3688,1.4734,-.1968;1.5643,1.8001,-3.0408;-1.6831,-3.2365,-.1965;2.5696,3.121,.7482;-.3814,2.209,3.2189;-3.3446,.2762,1.1055;1.3072,-2.2637,-2.8173;4.158,-.2592,-.5622;2.1943,-3.2526,1.1113;-.6083,-1.7262,3.4441;-1.3227,3.372,-.6311;1.3766,.0153,1.3437;2.0647,.0193,2.1725;-1.6302,.0882,-2.4779;-.9615,-.1739,-3.3042;-1.8812,1.1388,-2.6178;-2.834,-.7668,-2.5623;-2.6681,-1.8265,-2.6942;-4.1723,-.3399,-2.5043;-5.2183,-1.2977,-2.5955;-4.5558,1.0174,-2.3394;-6.5443,-.925,-2.531;-4.9513,-2.3413,-2.7029;-5.8864,1.3788,-2.281;-3.7961,1.7768,-2.2317;-6.8954,.4186,-2.3761;-7.3174,-1.6805,-2.5956;-6.1471,2.4209,-2.1459;-7.9358,.7101,-2.3224; /software/all/Gaussian/g16.C02/bin/g16 /home/sc.uni-leipzig.de/hk42dyvu/Software/linux64load_C01_GeForce/l1.exe "/work/mr11xiby-G16-12887144/Gau-2783497.inp" -scrdir="/work/mr11xiby-G16-12887144/" Mem=382GB CPU=0-127 Chk=/home/sc.uni-leipzig.de/mr11xiby/g16/chk/HCB11I10_Styrol_rad_M06.chk # opt freq=noraman m062x/def2tzvpp pop=npa empiricaldispersion=gd3 scf 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-55,124=31/1,2,3 4/13=-1/1 5/5=2,8=3,13=1,38=5,85=150/2,8 6/7=2,8=2,9=2,10=2,28=1,40=-1/1,7 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-55,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,85=150/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1,40=-1/1,7 99/9=1/99 Title Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 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 27 27 29 29 30 30 31 31 32 32 34 34 36 2 4 7 8 11 12 3 6 7 11 24 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 23 25 26 27 28 29 30 31 32 33 34 35 36 37 36 38 39 1.7957 1.7712 1.7806 1.7711 1.7795 2.1671 1.7963 1.7959 1.7944 1.7964 1.6065 1.7809 1.7781 1.7795 1.7765 2.1702 1.7823 1.7832 1.7751 2.1573 1.7069 1.7811 1.7792 1.7696 2.1573 1.71 1.7779 1.7788 2.1621 1.7762 1.7707 2.1667 1.7812 2.157 1.7081 1.7821 2.1576 1.7084 2.1575 1.7097 2.1687 1.0772 1.0948 1.0892 1.479 1.0807 1.4059 1.4211 1.42 1.379 1.0825 1.3801 1.0796 1.3973 1.0828 1.3961 1.0826 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 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 2 2 2 25 25 26 24 24 28 27 27 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 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 27 27 27 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 4 8 12 7 12 11 12 11 12 12 3 6 24 11 24 7 24 11 24 24 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 23 8 9 23 10 23 23 23 25 26 27 26 27 27 28 29 29 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 108.9399 108.9128 121.3559 108.2987 120.9742 107.9079 121.9795 108.3059 121.0378 121.8444 106.5999 106.6414 116.6598 106.5037 127.504 106.6436 126.8769 106.5718 120.966 120.2282 108.4224 108.4731 124.3074 108.0072 108.1327 122.4333 107.7978 122.9374 119.2116 119.0679 107.8742 125.3437 104.1413 108.0111 120.3721 107.9671 120.2212 125.4068 104.1496 121.5764 108.1378 107.9822 120.1113 125.3519 104.4365 107.9355 120.3036 125.399 104.2563 121.379 108.3991 108.4263 123.0671 107.9117 107.9397 122.2303 120.2676 107.5814 120.1931 122.6151 108.052 107.9461 122.0495 108.745 108.9029 121.191 108.4392 121.5571 121.3217 121.2391 107.8967 125.29 104.0957 107.9612 107.9243 120.3247 125.3006 104.1199 120.379 121.715 108.1568 125.4383 104.3978 107.879 125.421 104.3461 108.0098 120.0305 120.3423 121.2855 108.1928 125.4637 104.4712 108.0725 120.0511 108.1456 125.4565 104.5837 120.0675 121.0575 108.0719 108.0925 122.1149 108.7366 108.8907 121.8063 108.5625 120.7853 120.7533 121.7333 115.1156 114.9655 117.5836 115.1241 114.9668 117.4593 115.0262 117.5993 117.4638 117.4063 104.8698 106.9136 118.5832 105.9506 108.4056 111.2672 116.6781 126.6501 116.6671 119.5609 123.5065 116.9274 121.51 118.3301 120.1534 121.0364 119.5995 119.3441 120.4411 119.6861 119.8721 120.9193 119.3051 119.7703 119.1643 120.4147 120.4191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 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 24 24 24 1 1 1 7 7 7 24 24 24 6 6 6 11 11 11 24 24 24 3 3 3 7 7 7 24 24 24 1 1 1 3 3 3 6 6 6 7 7 7 11 11 11 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 2 2 25 25 26 26 24 24 28 28 27 27 31 31 27 27 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 24 24 24 24 24 24 27 27 27 27 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 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 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 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 27 27 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 36 3 6 24 3 6 24 3 6 24 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 25 26 27 25 26 27 25 26 27 25 26 27 25 26 27 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 23 9 10 23 9 10 23 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 23 8 9 23 8 9 23 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 23 5 10 23 5 10 23 5 6 20 5 6 20 5 6 20 4 5 23 4 5 23 4 5 23 4 8 23 4 8 23 4 8 23 28 29 28 29 28 29 30 31 30 31 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 39 -63.2061 -0.8942 147.4164 1.0965 63.4084 -148.2809 148.9857 -148.7024 -0.3918 0.658 -150.9842 61.803 -63.2753 145.0826 -2.1303 148.6111 -3.0311 -150.2439 63.4832 -0.1538 -147.9253 0.0199 -63.6171 148.6114 -148.7889 147.5741 -0.1974 -0.8166 150.782 -61.8912 63.213 -145.1884 2.1385 -148.8264 2.7722 150.0991 63.5763 -0.1668 -149.2983 0.0861 -63.657 147.2115 -147.564 148.6929 -0.4386 -0.9615 62.8212 -149.1754 -63.1988 0.5839 148.5873 144.0207 -152.1966 -4.1931 0.7912 -62.7973 149.0496 63.1404 -0.448 -148.6012 -143.2725 153.139 4.9859 -63.567 0.5201 148.5274 -1.3403 62.7468 -149.2459 140.9513 -154.9616 -6.9543 63.5153 -0.6571 -148.6706 1.3097 -62.8627 149.1239 -141.3171 154.5105 6.4971 46.7063 -65.4989 167.8164 -95.3175 152.4773 25.7926 -172.2846 75.5102 -51.1745 -22.0891 -134.2943 99.021 115.1847 2.9796 -123.7051 -63.2303 -0.2373 150.6726 -0.0921 62.901 -146.1891 144.648 -152.359 -1.4491 0.1344 63.3786 -148.6429 -63.2324 0.0118 147.9903 152.0844 -144.6714 3.3071 0.4768 -151.1461 61.6347 -63.3584 145.0188 -2.2005 150.5754 -1.0474 -148.2667 -0.2982 151.5005 -61.57 63.4691 -144.7322 2.1973 -150.248 1.5506 148.4802 -0.1575 63.2144 -153.5131 -63.3264 0.0454 143.3179 153.1587 -143.4695 -0.1969 63.0182 -0.0738 -143.6809 -0.0494 -63.1415 153.2515 -153.4018 143.5061 -0.1009 -0.792 63.2377 -148.9939 150.8173 -145.153 2.6154 -61.8564 2.1733 149.9417 3.9395 -66.3257 148.9802 66.2665 -3.9987 -148.6929 -144.8301 144.9047 0.2106 -0.4006 63.4086 -149.7058 151.1988 -144.9921 1.8936 -61.4652 2.344 149.2297 -63.4955 0.0004 142.9071 -0.1132 63.3826 -153.7106 153.3157 -143.1884 -0.2817 -63.4496 0.4828 148.8927 144.8298 -151.2379 -2.828 -2.2726 61.6597 -149.9304 66.2134 -4.0512 -148.6658 3.9383 -66.3263 149.0591 -144.8247 144.9107 0.2961 0.2127 -151.5101 61.3796 -63.5736 144.7035 -2.4068 149.4427 -2.2801 -149.3904 0.2497 -63.0741 149.523 63.4716 0.1478 -147.2552 -150.5238 146.1524 -1.2506 0.8733 -150.7539 61.8613 -63.2025 145.1702 -2.2145 148.7291 -2.8981 -150.2829 63.5311 -144.7318 2.3719 -0.3954 151.3417 -61.5546 -148.3844 3.3526 150.4563 0.2081 -63.088 153.6397 63.3701 0.0741 -143.1983 -153.0463 143.6577 0.3853 -3.8789 66.2378 -148.9488 -66.2151 3.9015 148.715 144.9234 -144.9599 -0.1465 -63.4686 0.1119 153.6318 -0.0461 63.5344 -142.9457 143.0906 -153.3289 0.1911 -66.3099 3.993 148.6059 -4.0417 66.2611 -149.126 144.7664 -144.9308 -0.3179 66.4472 -3.9091 -148.7933 4.1076 -66.2488 148.8671 -144.8053 144.8383 -0.0458 -70.848 109.9714 48.4465 -130.7341 164.5702 -14.6105 -179.7359 -0.5901 1.0833 -179.7708 179.3954 0.3306 0.1942 -178.8706 -179.5965 -1.2341 -0.4299 177.9326 0.1725 -179.5061 179.2205 -0.4581 0.3025 179.4617 -178.0641 1.0951 -0.312 -179.8071 179.366 -0.1291 0.076 179.5711 -179.0793 0.4157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 1445 A 1246 A 2263 1445 7223.0742466241 39 1.00e+00 60 F Berny optimization. local minimum Step number 11 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00876 0.01384 0.01741 0.01842 0.01978 0.02056 0.02109 0.02133 0.02195 0.02207 0.02256 0.02269 0.02719 0.02872 0.03126 0.03198 0.03260 0.03331 0.03349 0.03383 0.03453 0.03850 0.03895 0.03956 0.04113 0.04211 0.04254 0.04294 0.04364 0.04485 0.04607 0.04612 0.04620 0.04629 0.04726 0.04741 0.04799 0.04974 0.05002 0.05114 0.05358 0.05554 0.05571 0.05682 0.05986 0.06072 0.06367 0.07634 0.09809 0.10143 0.10211 0.10795 0.10816 0.10972 0.11097 0.11598 0.11684 0.11807 0.11925 0.11937 0.12024 0.12112 0.12198 0.12203 0.12209 0.12218 0.12526 0.13854 0.13955 0.14516 0.14616 0.14798 0.14966 0.14997 0.15095 0.15267 0.15313 0.15350 0.15441 0.15907 0.15989 0.15999 0.16000 0.16001 0.16048 0.16177 0.21949 0.22026 0.22178 0.22985 0.23359 0.25213 0.31232 0.34337 0.35005 0.35101 0.35655 0.35680 0.35717 0.35770 0.36074 0.36463 0.36939 0.38215 0.41044 0.42284 0.44858 0.45827 0.47370 0.49916 -4.14571720e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 3.38985 3.35238 3.36254 3.35179 3.35959 4.07229 3.39367 3.38935 3.38718 3.39299 3.04196 3.36380 3.35928 3.36633 3.36111 4.08003 3.36774 3.36890 3.35795 4.05482 3.22011 3.36946 3.36165 3.34861 4.05448 3.22533 3.36339 3.36064 4.06454 3.36086 3.35171 4.07197 3.36500 4.05414 3.22332 3.36757 4.05518 3.22234 4.05535 3.22446 4.07610 2.04287 2.07149 2.06161 2.79895 2.04464 2.67008 2.67625 2.67438 2.60476 2.04710 2.60822 2.04440 2.63479 2.04592 2.63251 2.04573 2.04405 1.90185 1.90103 2.11902 1.88978 2.11058 1.88403 2.12936 1.88987 2.11227 2.12596 1.86152 1.86189 2.03567 1.86003 2.22520 1.86211 2.21352 1.86068 2.11144 2.09712 1.89221 1.89289 2.17796 1.88363 1.88644 2.13765 1.88142 2.15006 2.07557 2.07054 1.88159 2.18916 1.81541 1.88522 2.10016 1.88352 2.09852 2.18925 1.81553 2.12413 1.88621 1.88460 2.09831 2.18612 1.81980 1.88351 2.09924 2.18781 1.81720 2.12378 1.89313 1.89374 2.14369 1.88376 1.88506 2.13262 2.10102 1.87790 2.10100 2.13742 1.88638 1.88361 2.13101 1.89839 1.90092 2.11608 1.89189 2.12075 2.11742 2.11512 1.88257 2.18450 1.81441 1.88369 1.88368 2.09992 2.18570 1.81496 2.10261 2.13004 1.88729 2.18898 1.81990 1.88187 2.18805 1.81895 1.88524 2.09437 2.10170 2.12089 1.88806 2.18891 1.82115 1.88603 2.09587 1.88610 2.19007 1.82254 2.09574 2.11667 1.88647 1.88566 2.13324 1.89824 1.90021 2.13171 1.89386 2.10406 2.10286 2.12637 2.01396 2.01187 2.04913 2.01398 2.01191 2.04682 2.01252 2.04988 2.04704 2.04576 1.82816 1.87013 2.06762 1.85006 1.88912 1.94409 2.03753 2.20797 2.03617 2.08430 2.15489 2.04397 2.12007 2.06572 2.09736 2.11063 2.08940 2.08283 2.10125 2.08872 2.09321 2.11014 2.08199 2.09099 2.08022 2.10160 2.10133 -1.10235 -0.01411 2.57314 0.01788 1.10612 -2.58982 2.60035 -2.59460 -0.00735 0.01001 -2.63547 1.07532 -1.10554 2.53216 -0.04023 2.59370 -0.05179 -2.62418 1.10877 -0.00238 -2.58036 0.00013 -1.11102 2.59418 -2.59769 2.57434 -0.00364 -0.01368 2.63031 -1.07775 1.10441 -2.53479 0.04033 -2.59870 0.04529 2.62041 1.10974 -0.00332 -2.61136 0.00044 -1.11262 2.56253 -2.57435 2.59578 -0.01226 -0.01532 1.09634 -2.60582 -1.10174 0.00992 2.59095 2.51572 -2.65581 -0.07478 0.01286 -1.09599 2.59951 1.10182 -0.00703 -2.59471 -2.50038 2.67395 0.08627 -1.10840 0.00805 2.59126 -0.02129 1.09516 -2.60482 2.46112 -2.70561 -0.12240 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-0.00028 -0.00032 -0.00028 -0.00027 -0.00031 -0.00027 -0.00024 -0.00028 -0.00024 -0.00004 -0.00002 -0.00002 -0.00004 -0.00003 -0.00002 -0.00004 -0.00003 -0.00002 0.00003 0.00002 0.00005 0.00001 -0.00000 0.00003 0.00004 0.00002 0.00006 0.00003 0.00002 0.00004 0.00003 0.00002 0.00004 0.00001 0.00001 0.00003 0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00003 -0.00003 -0.00000 0.00001 0.00003 0.00000 0.00002 0.00003 -0.00000 0.00001 0.00003 -0.00002 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00004 0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00004 -0.00007 -0.00004 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00005 -0.00003 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00000 -0.00003 -0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00016 0.00011 0.00016 0.00010 0.00019 0.00014 0.00008 0.00012 0.00002 0.00006 0.00005 0.00006 0.00002 0.00003 -0.00005 -0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00003 0.00001 0.00002 -0.00000 0.00001 3.38989 3.35239 3.36255 3.35177 3.35959 4.07229 3.39370 3.38935 3.38716 3.39300 3.04194 3.36377 3.35929 3.36634 3.36108 4.08004 3.36772 3.36889 3.35796 4.05483 3.22010 3.36945 3.36162 3.34863 4.05449 3.22535 3.36342 3.36063 4.06454 3.36088 3.35171 4.07196 3.36499 4.05413 3.22334 3.36756 4.05519 3.22234 4.05535 3.22446 4.07609 2.04286 2.07149 2.06160 2.79894 2.04464 2.67012 2.67623 2.67436 2.60477 2.04709 2.60824 2.04440 2.63478 2.04592 2.63251 2.04572 2.04406 1.90185 1.90103 2.11905 1.88977 2.11056 1.88402 2.12938 1.88987 2.11224 2.12598 1.86151 1.86188 2.03571 1.86001 2.22522 1.86210 2.21347 1.86067 2.11149 2.09710 1.89220 1.89291 2.17798 1.88362 1.88645 2.13766 1.88142 2.15006 2.07556 2.07052 1.88159 2.18915 1.81542 1.88523 2.10017 1.88351 2.09850 2.18926 1.81555 2.12412 1.88621 1.88460 2.09830 2.18611 1.81982 1.88352 2.09926 2.18779 1.81721 2.12378 1.89315 1.89374 2.14367 1.88375 1.88507 2.13260 2.10104 1.87789 2.10100 2.13743 1.88639 1.88360 2.13097 1.89839 1.90093 2.11605 1.89188 2.12079 2.11742 2.11516 1.88257 2.18450 1.81442 1.88369 1.88366 2.09994 2.18569 1.81497 2.10259 2.13003 1.88729 2.18896 1.81990 1.88187 2.18804 1.81897 1.88524 2.09438 2.10170 2.12089 1.88806 2.18890 1.82117 1.88604 2.09586 1.88609 2.19007 1.82255 2.09575 2.11666 1.88646 1.88567 2.13325 1.89825 1.90021 2.13169 1.89385 2.10409 2.10287 2.12634 2.01394 2.01185 2.04915 2.01396 2.01189 2.04684 2.01251 2.04989 2.04705 2.04577 1.82816 1.87015 2.06757 1.85009 1.88915 1.94407 2.03757 2.20794 2.03616 2.08428 2.15489 2.04399 2.12006 2.06574 2.09736 2.11062 2.08942 2.08281 2.10125 2.08872 2.09321 2.11013 2.08199 2.09100 2.08023 2.10159 2.10132 -1.10232 -0.01410 2.57310 0.01791 1.10613 -2.58986 2.60037 -2.59460 -0.00740 0.01001 -2.63548 1.07533 -1.10553 2.53217 -0.04020 2.59372 -0.05177 -2.62414 1.10874 -0.00241 -2.58038 0.00010 -1.11105 2.59417 -2.59774 2.57429 -0.00368 -0.01369 2.63028 -1.07777 1.10439 -2.53482 0.04032 -2.59872 0.04525 2.62038 1.10975 -0.00331 -2.61134 0.00045 -1.11261 2.56255 -2.57431 2.59582 -0.01221 -0.01535 1.09631 -2.60582 -1.10176 0.00991 2.59096 2.51577 -2.65575 -0.07471 0.01284 -1.09600 2.59953 1.10180 -0.00704 -2.59470 -2.50037 2.67397 0.08631 -1.10840 0.00804 2.59131 -0.02130 1.09514 -2.60477 2.46113 -2.70561 -0.12234 1.10705 -0.01135 -2.59420 0.02054 -1.09786 2.60248 -2.46844 2.69636 0.11350 0.77160 -1.18852 2.87857 -1.70835 2.61472 0.39863 -3.05150 1.27156 -0.94453 -0.42957 -2.38969 1.67741 1.96595 0.00583 -2.21026 -1.10608 -0.00518 2.62398 -0.00299 1.09791 -2.55611 2.51355 -2.66873 -0.03957 0.00314 1.10830 -2.59476 -1.10340 0.00176 2.58189 2.66252 -2.51550 0.06462 0.00719 -2.63631 1.07359 -1.10556 2.53411 -0.03917 2.63518 -0.00832 -2.58161 -0.00486 2.64361 -1.07266 1.10699 -2.52773 0.03918 -2.62579 0.02268 2.58959 -0.00189 1.10465 -2.67618 -1.10515 0.00140 2.50375 2.67364 -2.50300 -0.00065 1.10045 -0.00206 -2.51116 -0.00124 -1.10375 2.67033 -2.67761 2.50306 -0.00604 -0.01212 1.10415 -2.60447 2.63371 -2.53321 0.04136 -1.07671 0.03955 2.61412 0.07411 -1.15826 2.60238 1.15853 -0.07384 -2.59639 -2.52506 2.52575 0.00321 -0.00690 1.10788 -2.60956 2.63783 -2.53057 0.03517 -1.07094 0.04385 2.60959 -1.10893 -0.00020 2.49479 -0.00224 1.10650 -2.68170 2.67232 -2.50213 -0.00715 -1.10693 0.00851 2.60219 2.53158 -2.63617 -0.04248 -0.04102 1.07442 -2.61508 1.15684 -0.07471 -2.59620 0.07254 -1.15901 2.60269 -2.52640 2.52524 0.00375 0.00345 -2.64295 1.06911 -1.11050 2.52627 -0.04485 2.60706 -0.03934 -2.61047 0.00525 -1.10146 2.61582 1.11007 0.00335 -2.56255 -2.62219 2.55428 -0.01162 0.01416 -2.62834 1.07691 -1.10466 2.53603 -0.04191 2.59711 -0.04538 -2.62332 1.10949 -2.52625 0.04399 -0.00601 2.64144 -1.07150 -2.58961 0.05783 2.62808 0.00397 -1.10155 2.67929 1.10746 0.00194 -2.50041 -2.66777 2.50990 0.00755 -0.07215 1.15729 -2.60118 -1.15697 0.07247 2.59718 2.52545 -2.52830 -0.00359 -1.10858 0.00156 2.67957 -0.00108 1.10907 -2.49611 2.49809 -2.67495 0.00306 -1.15986 0.07289 2.59430 -0.07574 1.15701 -2.60477 2.52217 -2.52827 -0.00686 1.16152 -0.07166 -2.59788 0.07620 -1.15699 2.59998 -2.52495 2.52505 -0.00117 -1.25510 1.94777 0.82036 -2.25995 2.84764 -0.23267 3.10029 -0.04772 0.01994 -3.12807 -3.13722 0.01299 0.01039 -3.12259 3.13435 -0.03495 -0.01352 3.10036 0.00016 -3.13786 3.13299 -0.00503 0.00621 3.13586 -3.10778 0.02188 -0.00793 -3.14016 3.13008 -0.00215 0.00477 3.13700 -3.12482 0.00741 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000001 0.000951 0.000130 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.107067e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 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 27 27 29 29 30 30 31 31 32 32 34 34 36 2 4 7 8 11 12 3 6 7 11 24 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 23 25 26 27 28 29 30 31 32 33 34 35 36 37 36 38 39 1.7938 1.774 1.7794 1.7737 1.7778 2.155 1.7959 1.7936 1.7924 1.7955 1.6097 1.78 1.7777 1.7814 1.7786 2.1591 1.7821 1.7827 1.7769 2.1457 1.704 1.783 1.7789 1.772 2.1455 1.7068 1.7798 1.7784 2.1509 1.7785 1.7736 2.1548 1.7807 2.1454 1.7057 1.782 2.1459 1.7052 2.146 1.7063 2.157 1.081 1.0962 1.091 1.4811 1.082 1.4129 1.4162 1.4152 1.3784 1.0833 1.3802 1.0819 1.3943 1.0827 1.3931 1.0826 1.0817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 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 2 2 2 25 25 26 24 24 28 27 27 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 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 27 27 27 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 4 8 12 7 12 11 12 11 12 12 3 6 24 11 24 7 24 11 24 24 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 23 8 9 23 10 23 23 23 25 26 27 26 27 27 28 29 29 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 108.9681 108.9208 121.4109 108.2764 120.9273 107.9471 122.0035 108.2813 121.0242 121.8086 106.657 106.6785 116.6356 106.572 127.4943 106.6911 126.8251 106.609 120.9765 120.1562 108.4156 108.4548 124.788 107.9241 108.0848 122.4783 107.7974 123.1895 118.9216 118.633 107.8069 125.4297 104.0153 108.0153 120.3302 107.9177 120.2362 125.4348 104.0222 121.704 108.0717 107.9799 120.2246 125.2553 104.2668 107.9173 120.2775 125.3522 104.1181 121.6835 108.4685 108.5034 122.8241 107.9314 108.0059 122.1902 120.3798 107.5956 120.3784 122.4649 108.0818 107.923 122.0981 108.7695 108.9148 121.2424 108.3973 121.5102 121.3195 121.1873 107.8632 125.1626 103.9578 107.9275 107.9266 120.3167 125.2315 103.9897 120.4704 122.0423 108.1335 125.4195 104.2723 107.8232 125.3662 104.2183 108.0163 119.9986 120.4186 121.5178 108.1777 125.4152 104.344 108.0617 120.0844 108.0655 125.482 104.4239 120.077 121.2763 108.0865 108.0402 122.2254 108.7613 108.8741 122.1381 108.5102 120.5539 120.4852 121.8318 115.3914 115.2718 117.4067 115.3925 115.2742 117.274 115.3091 117.4494 117.287 117.2135 104.7458 107.1506 118.4662 106.0005 108.2389 111.3882 116.7417 126.5076 116.6642 119.4218 123.4664 117.1109 121.4709 118.3573 120.17 120.9304 119.7136 119.3372 120.393 119.6747 119.932 120.9019 119.2894 119.8051 119.1879 120.4127 120.3972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 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 24 24 24 1 1 1 7 7 7 24 24 24 6 6 6 11 11 11 24 24 24 3 3 3 7 7 7 24 24 24 1 1 1 3 3 3 6 6 6 7 7 7 11 11 11 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 2 2 25 25 26 26 24 24 28 28 27 27 31 31 27 27 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 24 24 24 24 24 24 27 27 27 27 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 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 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 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 27 27 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 3 6 24 3 6 24 3 6 24 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 25 26 27 25 26 27 25 26 27 25 26 27 25 26 27 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 23 9 10 23 9 10 23 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 23 8 9 23 8 9 23 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 23 5 10 23 5 10 23 5 6 20 5 6 20 5 6 20 4 5 23 4 5 23 4 5 23 4 8 23 4 8 23 4 8 23 28 29 28 29 28 29 30 31 30 31 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 -63.16 -0.8085 147.4298 1.0247 63.3762 -148.3855 148.989 -148.6596 -0.4212 0.5736 -151.0013 61.6114 -63.3428 145.0824 -2.3049 148.6078 -2.9671 -150.3544 63.528 -0.1365 -147.8437 0.0075 -63.657 148.6358 -148.8367 147.4989 -0.2083 -0.7839 150.7056 -61.7508 63.2778 -145.2328 2.3109 -148.8944 2.5951 150.1387 63.5833 -0.1903 -149.6199 0.0253 -63.7483 146.8221 -147.4993 148.7271 -0.7026 -0.8777 62.8158 -149.3022 -63.125 0.5685 148.4505 144.14 -152.1665 -4.2846 0.7367 -62.7959 148.941 63.1296 -0.403 -148.6661 -143.2615 153.206 4.9429 -63.5068 0.461 148.4681 -1.2199 62.7479 -149.2449 141.012 -155.0202 -7.013 63.4296 -0.6502 -148.6382 1.1771 -62.9027 149.1093 -141.4277 154.4925 6.5046 44.223 -68.0812 164.9436 -97.8631 149.8327 22.8575 -174.8222 72.8736 -54.1016 -24.5971 -136.9012 96.1236 112.6545 0.3504 -126.6249 -63.372 -0.2955 150.344 -0.1691 62.9074 -146.4531 144.0182 -152.9053 -2.2659 0.1779 63.5 -148.6717 -63.2208 0.1013 147.9295 152.5488 -144.1291 3.6991 0.4107 -151.0507 61.5098 -63.3457 145.1929 -2.2466 150.9841 -0.4773 -147.9168 -0.2796 151.4679 -61.4593 63.4249 -144.8276 2.2451 -150.4462 1.3013 148.374 -0.1083 63.2911 -153.3355 -63.3205 0.079 143.4523 153.1884 -143.4122 -0.0388 63.0525 -0.1172 -143.879 -0.0693 -63.239 152.9992 -153.4157 143.4146 -0.3472 -0.6956 63.2616 -149.2254 150.9012 -145.1417 2.3714 -61.6916 2.2655 149.7785 4.2476 -66.3629 149.1064 66.3801 -4.2304 -148.7611 -144.6757 144.7138 0.1831 -0.3961 63.4755 -149.5163 151.1377 -144.9907 2.0175 -61.3607 2.511 149.5192 -63.5356 -0.0106 142.9411 -0.1269 63.3981 -153.6502 153.114 -143.361 -0.4093 -63.4226 0.4867 149.0956 145.0492 -151.0415 -2.4325 -2.3508 61.5585 -149.8325 66.2835 -4.2807 -148.7508 4.1575 -66.4066 149.1232 -144.7522 144.6836 0.2135 0.1975 -151.4303 61.2548 -63.6273 144.745 -2.5699 149.3748 -2.2529 -149.5678 0.3004 -63.1093 149.8751 63.6023 0.1926 -146.823 -150.241 146.3493 -0.6664 0.8097 -150.5921 61.701 -63.293 145.3051 -2.4017 148.8055 -2.5963 -150.3032 63.5678 -144.743 2.5198 -0.3447 151.3445 -61.3927 -148.3727 3.3165 150.5793 0.2282 -63.1139 153.5129 63.4527 0.1106 -143.2626 -152.8517 143.8062 0.433 -4.1349 66.3084 -149.0369 -66.2903 4.153 148.8077 144.6951 -144.8615 -0.2068 -63.5168 0.09 153.5283 -0.0619 63.5449 -143.0169 143.1289 -153.2642 0.174 -66.4547 4.1775 148.6429 -4.3397 66.2925 -149.2421 144.5083 -144.8594 -0.394 66.5505 -4.1069 -148.8479 4.3658 -66.2915 148.9675 -144.6695 144.6732 -0.0678 -71.9215 111.5929 46.9943 -129.4913 163.1465 -13.3391 177.629 -2.7407 1.1411 -179.2287 -179.7519 0.7408 0.5946 -178.9127 179.5883 -2.0001 -0.7735 177.638 0.0092 -179.7863 179.5077 -0.2878 0.3552 179.6704 -178.0623 1.253 -0.4536 -179.9163 179.3413 -0.1213 0.2729 179.7356 -179.0389 -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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1496.0620000000001 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-0.4274 0.8422 0.8133 -0.5814 0.0225 0.4801 0.6923 0.5387 -0.0025 -0.0015 0.004 -0.426 -0.254 0.681 -0.152 -0.091 0.243 -0.142 -0.085 0.227 11 B 11 -0.4116 0.8699 0.2716 0.0398 -0.2806 0.959 0.9105 0.4055 0.0809 -0.0014 1.0E-4 0.0013 -0.147 0.006 0.14 -0.052 0.002 0.05 -0.049 0.002 0.047 12 I 127 -0.4982 0.4376 0.7485 0.6574 0.7535 -0.003 0.5653 -0.4906 0.6631 -0.0038 -0.0018 0.0056 -0.403 -0.195 0.598 -0.144 -0.069 0.213 -0.135 -0.065 0.199 13 I 127 -0.601 0.7869 0.1398 -0.1784 -0.3025 0.9363 0.7791 0.5378 0.3222 -5.0E-4 -5.0E-4 0.001 -0.053 -0.05 0.103 -0.019 -0.018 0.037 -0.018 -0.017 0.034 14 I 127 -0.1164 0.9082 -0.402 0.9558 -0.0075 -0.2938 0.2698 0.4184 0.8673 -5.0E-4 -4.0E-4 9.0E-4 -0.058 -0.043 0.101 -0.021 -0.015 0.036 -0.019 -0.014 0.034 15 I 127 -0.0515 0.9642 -0.2602 0.9986 0.047 -0.0232 0.0102 0.261 0.9653 -0.0021 -0.0016 0.0037 -0.226 -0.174 0.4 -0.081 -0.062 0.143 -0.075 -0.058 0.133 16 I 127 0.4005 0.8984 -0.1799 0.2204 0.0961 0.9707 0.8894 -0.4284 -0.1596 -0.0016 -6.0E-4 0.0023 -0.176 -0.068 0.245 -0.063 -0.024 0.087 -0.059 -0.023 0.082 17 I 127 -0.1956 -0.495 0.8466 -0.0568 0.8676 0.4941 0.979 -0.0486 0.1978 -5.0E-4 -4.0E-4 9.0E-4 -0.049 -0.048 0.097 -0.018 -0.017 0.035 -0.016 -0.016 0.032 18 I 127 -0.4757 0.1865 0.8596 0.536 0.8363 0.1152 0.6974 -0.5156 0.4978 -5.0E-4 -2.0E-4 7.0E-4 -0.057 -0.024 0.08 -0.02 -0.009 0.029 -0.019 -0.008 0.027 19 I 127 0.7545 -0.511 -0.4118 0.5709 0.8205 0.0278 0.3237 -0.2561 0.9108 -6.0E-4 -4.0E-4 0.001 -0.065 -0.047 0.112 -0.023 -0.017 0.04 -0.022 -0.016 0.037 20 I 127 -0.6434 0.0066 0.7655 0.7117 -0.363 0.6014 0.2818 0.9317 0.2289 -0.0014 -7.0E-4 0.0021 -0.148 -0.075 0.222 -0.053 -0.027 0.079 -0.049 -0.025 0.074 21 I 127 -0.6317 0.4406 0.6379 0.2752 0.8966 -0.3468 0.7248 0.0435 0.6876 -9.0E-4 -5.0E-4 0.0014 -0.125 -0.069 0.194 -0.044 -0.025 0.069 -0.042 -0.023 0.065 22 C 13 -0.5991 0.5252 0.6044 0.3002 0.8471 -0.4385 0.7423 0.0812 0.6652 -4.0E-4 -4.0E-4 8.0E-4 -0.222 -0.211 0.433 -0.079 -0.075 0.154 -0.074 -0.07 0.144 23 H 1 -0.5712 0.8208 0.0022 0.8132 0.5663 -0.1338 0.1111 0.0746 0.991 -0.0121 0.0021 0.01 -1.619 0.283 1.337 -0.578 0.101 0.477 -0.54 0.094 0.446 24 C 13 0.3842 -0.2191 0.8969 -0.1305 0.9488 0.2876 0.914 0.2276 -0.3359 -0.0082 -0.0054 0.0136 -4.396 -2.876 7.272 -1.569 -1.026 2.595 -1.466 -0.959 2.426 25 H 1 0.5348 -0.3124 0.7851 0.6692 -0.4108 -0.6192 0.516 0.8565 -0.0106 -0.0066 -0.0045 0.011 -3.498 -2.388 5.885 -1.248 -0.852 2.1 -1.167 -0.796 1.963 26 H 1 0.9898 0.1416 0.0148 -0.1423 0.9802 0.1375 0.005 -0.1382 0.9904 -0.4038 -0.3942 0.7979 -54.18 -52.895 107.075 -19.333 -18.874 38.207 -18.073 -17.644 35.716 27 C 13 0.986 0.1664 0.0092 0.0192 -0.1678 0.9856 -0.1655 0.9717 0.1687 -0.0506 -0.0047 0.0553 -26.974 -2.521 29.496 -9.625 -0.9 10.525 -8.998 -0.841 9.839 28 H 1 0.0059 -0.1244 0.9922 0.3774 0.9191 0.113 0.926 -0.3738 -0.0524 -0.1183 0.0457 0.0726 -15.876 6.138 9.738 -5.665 2.19 3.475 -5.296 2.047 3.248 29 C 13 0.1394 0.9839 0.1119 0.9902 -0.1395 -0.0069 -0.0088 -0.1118 0.9937 -0.0988 -0.0926 0.1914 -13.259 -12.421 25.681 -4.731 -4.432 9.163 -4.423 -4.143 8.566 30 C 13 0.4258 0.8974 0.1157 0.9048 -0.4236 -0.0445 -0.009 -0.1236 0.9923 -0.1007 -0.0967 0.1975 -13.519 -12.982 26.502 -4.824 -4.632 9.457 -4.51 -4.33 8.84 31 C 13 -0.0078 -0.1148 0.9934 0.5133 0.8521 0.1025 0.8582 -0.5107 -0.0523 -0.0736 0.032 0.0416 -9.875 4.296 5.579 -3.524 1.533 1.991 -3.294 1.433 1.861 32 C 13 0.9938 0.1002 -0.0484 0.0585 -0.1002 0.9932 -0.0947 0.9899 0.1055 -0.007 -0.0052 0.0123 -3.75 -2.797 6.548 -1.338 -0.998 2.336 -1.251 -0.933 2.184 33 H 1 -0.0091 -0.1283 0.9917 -0.028 0.9914 0.128 0.9996 0.0266 0.0126 -0.0749 0.0328 0.0421 -10.052 4.397 5.655 -3.587 1.569 2.018 -3.353 1.467 1.886 34 C 13 0.7922 -0.6102 -0.0097 -0.0411 -0.0693 0.9967 0.6089 0.7892 0.08 -0.0086 -0.0044 0.013 -4.583 -2.361 6.944 -1.635 -0.843 2.478 -1.529 -0.788 2.316 35 H 1 0.2691 0.9556 0.1197 0.9631 -0.2682 -0.0244 -0.0088 -0.1218 0.9925 -0.1181 -0.1068 0.2249 -15.848 -14.336 30.184 -5.655 -5.115 10.77 -5.286 -4.782 10.068 36 C 13 -0.0141 -0.1225 0.9924 0.5689 0.8152 0.1087 0.8223 -0.566 -0.0582 -0.0036 -0.0013 0.0049 -1.9 -0.702 2.603 -0.678 -0.251 0.929 -0.634 -0.234 0.868 37 H 1 -0.0155 -0.1101 0.9938 -0.0917 0.9899 0.1083 0.9957 0.0895 0.0254 -0.0035 -0.0014 0.0049 -1.886 -0.734 2.62 -0.673 -0.262 0.935 -0.629 -0.245 0.874 38 H 1 1.2805 -0.0613 1.2966 1.8233 -425.6312 -416.3729 -417.5535 0.2865 0.6705 1.2831 -5.7787 3.4797 2.2990 0.2865 0.6705 1.2831 278.6660 2.0170 166.9055 54.0663 -0.3498 87.5967 115.6757 -4.9902 35.9870 -5.4659 -16529.5335 -10729.7004 -9974.5130 1.0908 -883.2888 -2.6001 -6.7336 -916.5308 3.1226 -4418.7080 -4620.8774 -3410.5403 26.9719 -185.9363 25.3693 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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) 0 2-A -3598.7358288 0.77408 0. 0.750354 3.376E-9 6.293E-6 -4.3091182,2.5335505,1.7755677,0.0521756,0.4345633,0.9892415 C01 [X(C9H9B11I10)] 0.5002526 -0.0294501 0.5133043 0.000002429 0.000007233 -0.000003597 -0.000011045 -0.000000006 -0.000007661 0.000002099 0.000007195 0.000009202 -0.000001270 -0.000001171 0.000012464 0.000000892 -0.000010197 0.000002001 -0.000001561 0.000003987 -0.000009394 -0.000004084 -0.000002693 -0.000001794 0.000004188 0.000008781 -0.000006242 0.000008498 0.000006351 -0.000002539 0.000010069 -0.000003481 -0.000003166 -0.000000608 -0.000004416 -0.000003355 -0.000001213 0.000007907 0.000002115 0.000005112 -0.000002443 -0.000004919 -0.000002805 0.000003403 -0.000000274 -0.000000700 -0.000003069 0.000001410 0.000000605 -0.000007155 0.000003048 0.000003244 0.000009978 -0.000007335 -0.000000886 0.000006066 -0.000005304 0.000003823 0.000000492 -0.000009301 0.000004224 -0.000005732 -0.000004121 -0.000007172 -0.000001572 0.000005092 0.000004126 0.000001952 0.000001701 -0.000001161 0.000000008 -0.000005605 -0.000000716 0.000011017 -0.000000252 -0.000002055 0.000005259 0.000001124 -0.000005474 -0.000002749 0.000003771 0.000022056 -0.000008017 -0.000004805 -0.000003789 0.000003765 0.000000359 -0.000026058 0.000007596 0.000004021 0.000016698 -0.000004690 -0.000000417 0.000013422 -0.000005602 0.000002757 -0.000009219 -0.000002944 0.000001561 -0.000000354 -0.000000274 -0.000000452 -0.000011025 -0.000000291 0.000006031 -0.000007419 -0.000001905 0.000004972 0.000002064 -0.000006510 0.000005079 0.000001550 -0.000004559 0.000001905 -0.000003566 -0.000005217 0.000007077 -0.000002919 -0.000006298 0.000004844 1496.0620000000001 AuxInfo=1/0/N:36,32,34,30,31,27,24,29,22,2,4,5,8,10,9,11,1,6,7,3,14,15,18,20,19,21,12,16,17,13/E:(2,3)(4,5)(11,12,13,14,15)(16,17,18,19,20)(21,22,23,24,25)(26,27,28,29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.6,19.6,20.6/rA:39nB6B6B6B6B6B6B6B6B6B6B6IIIIIIIIIIC6HCHHC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s4;s2s3s5;s1s2s3;s1s4s7;s3s7s8;s3s5s6s9;s1s2s4s5s6;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s4s5s8s9s10;s22;s2;s24;s24;s24;s27;s27;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;/rC:.906,.7818,-1.246;-.7168,.0245,-1.142;-.5638,-1.3685,-.0189;1.3578,1.3993,.3545;.0293,1.0197,1.4801;-1.2437,.1689,.5664;.7618,-.9886,-1.1407;2.0364,-.1397,-.2365;1.129,-1.468,.527;-.1114,-.7505,1.5864;-.3315,1.496,-.1881;1.5718,1.7686,-3.0423;-1.7305,-3.1812,-.1386;2.6441,3.0767,.7229;-.296,2.2369,3.2167;-3.3082,.3653,1.1371;1.2354,-2.2768,-2.8019;4.1431,-.3271,-.5959;2.1449,-3.2669,1.1072;-.5955,-1.6806,3.4588;-1.2405,3.4065,-.6083;1.3966,.0081,1.3377;2.0955,.0009,2.1624;-1.6477,.1301,-2.451;-.9797,-.1041,-3.288;-1.9201,1.1799,-2.5682;-2.8354,-.7499,-2.5455;-2.6497,-1.8009,-2.7235;-4.188,-.3446,-2.4954;-5.2104,-1.312,-2.6517;-4.5941,.9951,-2.2871;-6.5433,-.9627,-2.6151;-4.9224,-2.3465,-2.7944;-5.9316,1.3342,-2.256;-3.8488,1.7622,-2.1243;-6.9193,.3659,-2.4215;-7.3011,-1.7267,-2.7344;-6.2125,2.3664,-2.0894;-7.9652,.6402,-2.3914; Gaussian 16 GINC-PAUL08 MR11XIBY Title AS64L-G16RevC.01 111 C1[X(C9H9B11I10)] UM062X def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/def2TZVPP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1496.0620000000001 AuxInfo=1/0/N:36,32,34,30,31,27,24,29,22,2,4,5,8,10,9,11,1,6,7,3,14,15,18,20,19,21,12,16,17,13/E:(2,3)(4,5)(11,12,13,14,15)(16,17,18,19,20)(21,22,23,24,25)(26,27,28,29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.6,19.6,20.6/rA:39nB6B6B6B6B6B6B6B6B6B6B6IIIIIIIIIIC6HCHHC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s4;s2s3s5;s1s2s3;s1s4s7;s3s7s8;s3s5s6s9;s1s2s4s5s6;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s4s5s8s9s10;s22;s2;s24;s24;s24;s27;s27;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;/rC:.906,.7818,-1.246;-.7168,.0245,-1.142;-.5638,-1.3685,-.0189;1.3578,1.3993,.3545;.0293,1.0197,1.4801;-1.2437,.1689,.5664;.7618,-.9886,-1.1407;2.0364,-.1397,-.2365;1.129,-1.468,.527;-.1114,-.7505,1.5864;-.3315,1.496,-.1881;1.5718,1.7686,-3.0423;-1.7305,-3.1812,-.1386;2.6441,3.0767,.7229;-.296,2.2369,3.2167;-3.3082,.3653,1.1371;1.2354,-2.2768,-2.8019;4.1431,-.3271,-.5959;2.1449,-3.2669,1.1072;-.5955,-1.6806,3.4588;-1.2405,3.4065,-.6083;1.3966,.0081,1.3377;2.0955,.0009,2.1624;-1.6477,.1301,-2.451;-.9797,-.1041,-3.288;-1.9201,1.1799,-2.5682;-2.8354,-.7499,-2.5455;-2.6497,-1.8009,-2.7235;-4.188,-.3446,-2.4954;-5.2104,-1.312,-2.6517;-4.5941,.995,-2.2871;-6.5433,-.9627,-2.6151;-4.9224,-2.3465,-2.7944;-5.9316,1.3342,-2.256;-3.8488,1.7622,-2.1243;-6.9193,.3659,-2.4215;-7.3011,-1.7267,-2.7344;-6.2125,2.3664,-2.0894;-7.9652,.6402,-2.3914; 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 R54 R55 R56 R57 R58 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 27 27 29 29 30 30 31 31 32 32 34 34 36 2 4 7 8 11 12 3 6 7 11 24 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 23 25 26 27 28 29 30 31 32 33 34 35 36 37 36 38 39 1.7938 1.774 1.7794 1.7737 1.7778 2.155 1.7959 1.7936 1.7924 1.7955 1.6097 1.78 1.7777 1.7814 1.7786 2.1591 1.7821 1.7827 1.7769 2.1457 1.704 1.783 1.7789 1.772 2.1455 1.7068 1.7798 1.7784 2.1509 1.7785 1.7736 2.1548 1.7807 2.1454 1.7057 1.782 2.1459 1.7052 2.146 1.7063 2.157 1.081 1.0962 1.091 1.4811 1.082 1.4129 1.4162 1.4152 1.3784 1.0833 1.3802 1.0819 1.3943 1.0827 1.3931 1.0826 1.0817 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 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 2 2 2 25 25 26 24 24 28 27 27 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 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 27 27 27 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 4 8 12 7 12 11 12 11 12 12 3 6 24 11 24 7 24 11 24 24 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 23 8 9 23 10 23 23 23 25 26 27 26 27 27 28 29 29 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 108.9681 108.9208 121.4109 108.2764 120.9273 107.9471 122.0035 108.2813 121.0242 121.8086 106.657 106.6785 116.6356 106.572 127.4943 106.6911 126.8251 106.609 120.9765 120.1562 108.4156 108.4548 124.788 107.9241 108.0848 122.4783 107.7974 123.1895 118.9216 118.633 107.8069 125.4297 104.0153 108.0153 120.3302 107.9177 120.2362 125.4348 104.0222 121.704 108.0717 107.9799 120.2246 125.2553 104.2668 107.9173 120.2775 125.3522 104.1181 121.6835 108.4685 108.5034 122.8241 107.9314 108.0059 122.1902 120.3798 107.5956 120.3784 122.4649 108.0818 107.923 122.0981 108.7695 108.9148 121.2424 108.3973 121.5102 121.3195 121.1873 107.8632 125.1626 103.9578 107.9275 107.9266 120.3167 125.2315 103.9897 120.4704 122.0423 108.1335 125.4195 104.2723 107.8232 125.3662 104.2183 108.0163 119.9986 120.4186 121.5178 108.1777 125.4152 104.344 108.0617 120.0844 108.0655 125.482 104.4239 120.077 121.2763 108.0865 108.0402 122.2254 108.7613 108.8741 122.1381 108.5102 120.5539 120.4852 121.8318 115.3914 115.2718 117.4067 115.3925 115.2742 117.274 115.3091 117.4494 117.287 117.2135 104.7458 107.1506 118.4662 106.0005 108.2389 111.3882 116.7417 126.5076 116.6642 119.4218 123.4664 117.1109 121.4709 118.3573 120.17 120.9304 119.7136 119.3372 120.393 119.6747 119.932 120.9019 119.2894 119.8051 119.1879 120.4127 120.3972 calculate D2E/DX2 analytically|calculate D2E/DX2 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 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 24 24 24 1 1 1 7 7 7 24 24 24 6 6 6 11 11 11 24 24 24 3 3 3 7 7 7 24 24 24 1 1 1 3 3 3 6 6 6 7 7 7 11 11 11 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 2 2 25 25 26 26 24 24 28 28 27 27 31 31 27 27 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 24 24 24 24 24 24 27 27 27 27 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 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 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 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 27 27 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 36 3 6 24 3 6 24 3 6 24 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 25 26 27 25 26 27 25 26 27 25 26 27 25 26 27 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 23 9 10 23 9 10 23 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 23 8 9 23 8 9 23 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 23 5 10 23 5 10 23 5 6 20 5 6 20 5 6 20 4 5 23 4 5 23 4 5 23 4 8 23 4 8 23 4 8 23 28 29 28 29 28 29 30 31 30 31 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 39 -63.16 -0.8085 147.4298 1.0247 63.3762 -148.3855 148.989 -148.6596 -0.4212 0.5736 -151.0013 61.6114 -63.3428 145.0824 -2.3049 148.6078 -2.9671 -150.3544 63.528 -0.1365 -147.8437 0.0075 -63.657 148.6358 -148.8367 147.4989 -0.2083 -0.7839 150.7056 -61.7508 63.2778 -145.2328 2.3109 -148.8944 2.5951 150.1387 63.5833 -0.1903 -149.6199 0.0253 -63.7483 146.8221 -147.4993 148.7271 -0.7026 -0.8777 62.8158 -149.3022 -63.125 0.5685 148.4505 144.14 -152.1665 -4.2846 0.7367 -62.7959 148.941 63.1296 -0.403 -148.6661 -143.2615 153.206 4.9429 -63.5068 0.461 148.4681 -1.2199 62.7479 -149.2449 141.012 -155.0202 -7.013 63.4296 -0.6502 -148.6382 1.1771 -62.9027 149.1093 -141.4277 154.4925 6.5046 44.223 -68.0812 164.9436 -97.8631 149.8327 22.8575 -174.8222 72.8736 -54.1016 -24.5971 -136.9012 96.1236 112.6545 0.3504 -126.6249 -63.372 -0.2955 150.344 -0.1691 62.9074 -146.4531 144.0182 -152.9053 -2.2659 0.1779 63.5 -148.6717 -63.2208 0.1013 147.9295 152.5488 -144.1291 3.6991 0.4107 -151.0507 61.5098 -63.3457 145.1929 -2.2466 150.9841 -0.4773 -147.9168 -0.2796 151.4679 -61.4593 63.4249 -144.8276 2.2451 -150.4462 1.3013 148.374 -0.1083 63.2911 -153.3355 -63.3205 0.079 143.4523 153.1884 -143.4122 -0.0388 63.0525 -0.1172 -143.879 -0.0693 -63.239 152.9992 -153.4157 143.4146 -0.3472 -0.6956 63.2616 -149.2254 150.9012 -145.1417 2.3714 -61.6916 2.2655 149.7785 4.2476 -66.3629 149.1064 66.3801 -4.2304 -148.7611 -144.6757 144.7138 0.1831 -0.3961 63.4755 -149.5163 151.1377 -144.9907 2.0175 -61.3607 2.511 149.5192 -63.5356 -0.0106 142.9411 -0.1269 63.3981 -153.6502 153.114 -143.361 -0.4093 -63.4226 0.4867 149.0956 145.0492 -151.0415 -2.4325 -2.3508 61.5585 -149.8325 66.2835 -4.2807 -148.7508 4.1575 -66.4066 149.1232 -144.7522 144.6836 0.2135 0.1975 -151.4303 61.2548 -63.6273 144.745 -2.5699 149.3748 -2.2529 -149.5678 0.3004 -63.1093 149.8751 63.6023 0.1926 -146.823 -150.241 146.3493 -0.6664 0.8097 -150.5921 61.701 -63.293 145.3051 -2.4017 148.8055 -2.5963 -150.3032 63.5678 -144.743 2.5198 -0.3447 151.3445 -61.3927 -148.3727 3.3165 150.5793 0.2282 -63.1139 153.5129 63.4527 0.1106 -143.2626 -152.8517 143.8062 0.433 -4.1349 66.3084 -149.0369 -66.2903 4.153 148.8077 144.6951 -144.8615 -0.2068 -63.5168 0.09 153.5283 -0.0619 63.5449 -143.0169 143.1289 -153.2642 0.174 -66.4547 4.1775 148.6429 -4.3397 66.2925 -149.2421 144.5083 -144.8594 -0.394 66.5505 -4.1069 -148.8479 4.3658 -66.2915 148.9675 -144.6695 144.6732 -0.0678 -71.9215 111.5929 46.9943 -129.4913 163.1465 -13.3391 177.629 -2.7407 1.1411 -179.2287 -179.7519 0.7408 0.5946 -178.9127 179.5883 -2.0001 -0.7735 177.638 0.0092 -179.7863 179.5077 -0.2878 0.3552 179.6704 -178.0623 1.253 -0.4536 -179.9163 179.3413 -0.1213 0.2729 179.7356 -179.0389 0.4238 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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 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. 0.00050 0.00538 0.01119 0.01139 0.01156 0.01200 0.01203 0.01225 0.01270 0.01305 0.01377 0.01475 0.01535 0.01550 0.01560 0.01566 0.01617 0.01714 0.01722 0.01742 0.01764 0.01825 0.01851 0.01978 0.02105 0.02124 0.02150 0.02221 0.02237 0.02255 0.02298 0.02339 0.02352 0.02421 0.02431 0.02557 0.02569 0.02589 0.02635 0.02694 0.02720 0.02739 0.02836 0.02867 0.02878 0.02916 0.03425 0.03442 0.03468 0.03724 0.03749 0.03883 0.03887 0.03902 0.04241 0.04308 0.06317 0.06687 0.07019 0.07136 0.07142 0.07176 0.07199 0.07265 0.08986 0.09087 0.09307 0.09384 0.09711 0.09820 0.10679 0.11023 0.11456 0.11790 0.12138 0.12633 0.13051 0.14973 0.15082 0.15177 0.15280 0.15431 0.15476 0.15488 0.15575 0.15636 0.15803 0.17065 0.19084 0.19164 0.19571 0.20160 0.24288 0.27958 0.29127 0.30632 0.32510 0.34388 0.34661 0.35975 0.36188 0.36221 0.36446 0.36476 0.36505 0.37157 0.41836 0.43581 0.45706 0.48378 0.52615 Angle between quadratic step and forces= 75.97 degrees. 1 2 0.00020657 0.00000004 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 3.38985 3.35238 3.36254 3.35179 3.35959 4.07229 3.39367 3.38935 3.38718 3.39299 3.04196 3.36380 3.35928 3.36633 3.36111 4.08003 3.36774 3.36890 3.35795 4.05482 3.22011 3.36946 3.36165 3.34861 4.05448 3.22533 3.36339 3.36064 4.06454 3.36086 3.35171 4.07197 3.36500 4.05414 3.22332 3.36757 4.05518 3.22234 4.05535 3.22446 4.07610 2.04287 2.07149 2.06161 2.79895 2.04464 2.67008 2.67625 2.67438 2.60476 2.04710 2.60822 2.04440 2.63479 2.04592 2.63251 2.04573 2.04405 1.90185 1.90103 2.11902 1.88978 2.11058 1.88403 2.12936 1.88987 2.11227 2.12596 1.86152 1.86189 2.03567 1.86003 2.22520 1.86211 2.21352 1.86068 2.11144 2.09712 1.89221 1.89289 2.17796 1.88363 1.88644 2.13765 1.88142 2.15006 2.07557 2.07054 1.88159 2.18916 1.81541 1.88522 2.10016 1.88352 2.09852 2.18925 1.81553 2.12413 1.88621 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0.07248 2.59718 2.52547 -2.52827 -0.00357 -1.10859 0.00155 2.67953 -0.00107 1.10906 -2.49614 2.49815 -2.67489 0.00309 -1.15987 0.07288 2.59428 -0.07576 1.15699 -2.60480 2.52218 -2.52824 -0.00685 1.16153 -0.07168 -2.59790 0.07622 -1.15699 2.59998 -2.52493 2.52505 -0.00117 -1.25503 1.94778 0.82045 -2.25993 2.84773 -0.23264 3.10035 -0.04767 0.01993 -3.12809 -3.13722 0.01299 0.01039 -3.12258 3.13436 -0.03495 -0.01352 3.10036 0.00016 -3.13785 3.13298 -0.00503 0.00621 3.13586 -3.10777 0.02188 -0.00793 -3.14016 3.13007 -0.00215 0.00477 3.13700 -3.12482 0.00741 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000001 0.001483 0.000207 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.092061e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 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 27 27 29 29 30 30 31 31 32 32 34 34 36 2 4 7 8 11 12 3 6 7 11 24 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 23 25 26 27 28 29 30 31 32 33 34 35 36 37 36 38 39 1.7938 1.774 1.7794 1.7737 1.7778 2.155 1.7959 1.7936 1.7924 1.7955 1.6097 1.78 1.7777 1.7814 1.7786 2.1591 1.7821 1.7827 1.7769 2.1457 1.704 1.783 1.7789 1.772 2.1455 1.7068 1.7798 1.7784 2.1509 1.7785 1.7736 2.1548 1.7807 2.1454 1.7057 1.782 2.1459 1.7052 2.146 1.7063 2.157 1.081 1.0962 1.091 1.4811 1.082 1.4129 1.4162 1.4152 1.3784 1.0833 1.3802 1.0819 1.3943 1.0827 1.3931 1.0826 1.0817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 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 2 2 2 25 25 26 24 24 28 27 27 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 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 27 27 27 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 4 8 12 7 12 11 12 11 12 12 3 6 24 11 24 7 24 11 24 24 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 23 8 9 23 10 23 23 23 25 26 27 26 27 27 28 29 29 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 108.9681 108.9208 121.4109 108.2764 120.9273 107.9471 122.0035 108.2813 121.0242 121.8086 106.657 106.6785 116.6356 106.572 127.4943 106.6911 126.8251 106.609 120.9765 120.1562 108.4156 108.4548 124.788 107.9241 108.0848 122.4783 107.7974 123.1895 118.9216 118.633 107.8069 125.4297 104.0153 108.0153 120.3302 107.9177 120.2362 125.4348 104.0222 121.704 108.0717 107.9799 120.2246 125.2553 104.2668 107.9173 120.2775 125.3522 104.1181 121.6835 108.4685 108.5034 122.8241 107.9314 108.0059 122.1902 120.3798 107.5956 120.3784 122.4649 108.0818 107.923 122.0981 108.7695 108.9148 121.2424 108.3973 121.5102 121.3195 121.1873 107.8632 125.1626 103.9578 107.9275 107.9266 120.3167 125.2315 103.9897 120.4704 122.0423 108.1335 125.4195 104.2723 107.8232 125.3662 104.2183 108.0163 119.9986 120.4186 121.5178 108.1777 125.4152 104.344 108.0617 120.0844 108.0655 125.482 104.4239 120.077 121.2763 108.0865 108.0402 122.2254 108.7613 108.8741 122.1381 108.5102 120.5539 120.4852 121.8318 115.3914 115.2718 117.4067 115.3925 115.2742 117.274 115.3091 117.4494 117.287 117.2135 104.7458 107.1506 118.4662 106.0005 108.2389 111.3882 116.7417 126.5076 116.6642 119.4218 123.4664 117.1109 121.4709 118.3573 120.17 120.9304 119.7136 119.3372 120.393 119.6747 119.932 120.9019 119.2894 119.8051 119.1879 120.4127 120.3972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 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 24 24 24 1 1 1 7 7 7 24 24 24 6 6 6 11 11 11 24 24 24 3 3 3 7 7 7 24 24 24 1 1 1 3 3 3 6 6 6 7 7 7 11 11 11 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 2 2 25 25 26 26 24 24 28 28 27 27 31 31 27 27 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 24 24 24 24 24 24 27 27 27 27 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 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 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 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 27 27 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 3 6 24 3 6 24 3 6 24 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 25 26 27 25 26 27 25 26 27 25 26 27 25 26 27 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 23 9 10 23 9 10 23 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 23 8 9 23 8 9 23 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 23 5 10 23 5 10 23 5 6 20 5 6 20 5 6 20 4 5 23 4 5 23 4 5 23 4 8 23 4 8 23 4 8 23 28 29 28 29 28 29 30 31 30 31 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 -63.16 -0.8085 147.4298 1.0247 63.3762 -148.3855 148.989 -148.6596 -0.4212 0.5736 -151.0013 61.6114 -63.3428 145.0824 -2.3049 148.6078 -2.9671 -150.3544 63.528 -0.1365 -147.8437 0.0075 -63.657 148.6358 -148.8367 147.4989 -0.2083 -0.7839 150.7056 -61.7508 63.2778 -145.2328 2.3109 -148.8944 2.5951 150.1387 63.5833 -0.1903 -149.6199 0.0253 -63.7483 146.8221 -147.4993 148.7271 -0.7026 -0.8777 62.8158 -149.3022 -63.125 0.5685 148.4505 144.14 -152.1665 -4.2846 0.7367 -62.7959 148.941 63.1296 -0.403 -148.6661 -143.2615 153.206 4.9429 -63.5068 0.461 148.4681 -1.2199 62.7479 -149.2449 141.012 -155.0202 -7.013 63.4296 -0.6502 -148.6382 1.1771 -62.9027 149.1093 -141.4277 154.4925 6.5046 44.223 -68.0812 164.9436 -97.8631 149.8327 22.8575 -174.8222 72.8736 -54.1016 -24.5971 -136.9012 96.1236 112.6545 0.3504 -126.6249 -63.372 -0.2955 150.344 -0.1691 62.9074 -146.4531 144.0182 -152.9053 -2.2659 0.1779 63.5 -148.6717 -63.2208 0.1013 147.9295 152.5488 -144.1291 3.6991 0.4107 -151.0507 61.5098 -63.3457 145.1929 -2.2466 150.9841 -0.4773 -147.9168 -0.2796 151.4679 -61.4593 63.4249 -144.8276 2.2451 -150.4462 1.3013 148.374 -0.1083 63.2911 -153.3355 -63.3205 0.079 143.4523 153.1884 -143.4122 -0.0388 63.0525 -0.1172 -143.879 -0.0693 -63.239 152.9992 -153.4157 143.4146 -0.3472 -0.6956 63.2616 -149.2254 150.9012 -145.1417 2.3714 -61.6916 2.2655 149.7785 4.2476 -66.3629 149.1064 66.3801 -4.2304 -148.7611 -144.6757 144.7138 0.1831 -0.3961 63.4755 -149.5163 151.1377 -144.9907 2.0175 -61.3607 2.511 149.5192 -63.5356 -0.0106 142.9411 -0.1269 63.3981 -153.6502 153.114 -143.361 -0.4093 -63.4226 0.4867 149.0956 145.0492 -151.0415 -2.4325 -2.3508 61.5585 -149.8325 66.2835 -4.2807 -148.7508 4.1575 -66.4066 149.1232 -144.7522 144.6836 0.2135 0.1975 -151.4303 61.2548 -63.6273 144.745 -2.5699 149.3748 -2.2529 -149.5678 0.3004 -63.1093 149.8751 63.6023 0.1926 -146.823 -150.241 146.3493 -0.6664 0.8097 -150.5921 61.701 -63.293 145.3051 -2.4017 148.8055 -2.5963 -150.3032 63.5678 -144.743 2.5198 -0.3447 151.3445 -61.3927 -148.3727 3.3165 150.5793 0.2282 -63.1139 153.5129 63.4527 0.1106 -143.2626 -152.8517 143.8062 0.433 -4.1349 66.3084 -149.0369 -66.2903 4.153 148.8077 144.6951 -144.8615 -0.2068 -63.5168 0.09 153.5283 -0.0619 63.5449 -143.0169 143.1289 -153.2642 0.174 -66.4547 4.1775 148.6429 -4.3397 66.2925 -149.2421 144.5083 -144.8594 -0.394 66.5505 -4.1069 -148.8479 4.3658 -66.2915 148.9675 -144.6695 144.6732 -0.0678 -71.9215 111.5929 46.9943 -129.4913 163.1465 -13.3391 177.629 -2.7407 1.1411 -179.2287 -179.7519 0.7408 0.5946 -178.9127 179.5883 -2.0001 -0.7735 177.638 0.0092 -179.7863 179.5077 -0.2878 0.3552 179.6704 -178.0623 1.253 -0.4536 -179.9163 179.3413 -0.1213 0.2729 179.7356 -179.0389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 1445 A 1246 A 1246 2263 1445 185 184 7233.8011161292 39 39 39 1.00e+00 60 F 0.000000 1.793831 0.000000 2.879191 1.795855 0.000000 1.774001 2.904074 3.390097 0.000000 2.873447 2.902113 2.881344 1.782129 0.000000 2.877755 1.793565 1.780047 2.885593 1.783041 0.000000 1.779377 1.792416 1.777654 2.879775 3.382086 2.876855 0.000000 1.773691 2.902965 2.884212 1.782743 2.884321 3.391057 1.778491 0.000000 2.873056 2.901668 1.781386 2.881531 2.881998 2.882809 1.773648 1.780683 0.000000 3.377165 2.900146 1.778622 2.880575 1.778911 1.779827 2.873388 2.882602 1.782041 0.000000 1.777819 1.795494 2.878932 1.776948 1.772008 1.778376 2.876867 2.878349 3.380763 2.871249 0.000000 2.154965 3.448337 4.852134 3.423525 4.836552 4.848564 3.445925 3.424882 4.838520 5.532062 3.441391 0.000000 4.887025 3.508706 2.159060 5.546366 4.833700 3.457973 3.467504 4.842602 3.399255 3.391964 4.882284 6.621020 0.000000 3.487762 4.908148 5.531835 2.145718 3.412058 4.857484 4.852145 3.410985 4.794603 4.794398 3.490391 4.127694 7.683866 0.000000 4.845398 4.906110 4.851799 3.410115 2.145540 3.492706 5.523614 4.797190 4.794909 3.408309 3.484671 6.548523 6.532387 3.945724 0.000000 4.859174 3.467752 3.445870 4.842809 3.418253 2.150859 4.856578 5.541342 4.839544 3.415531 3.448948 6.576510 4.085882 6.553852 4.111040 0.000000 3.447326 3.444169 3.436158 4.846794 5.536850 4.844870 2.154791 3.433695 3.427409 4.837416 4.849859 4.066444 4.087553 6.562678 7.677388 6.568127 0.000000 3.483011 4.903165 4.855185 3.412025 4.800774 5.533116 3.488234 2.145358 3.412886 4.800341 4.848977 4.121719 6.546382 3.946201 6.388787 7.681459 4.137936 0.000000 4.843968 4.907288 3.494169 4.791556 4.794701 4.855948 3.486645 3.405406 2.145910 3.413646 5.522298 6.550038 4.071685 6.374774 6.379614 6.552096 4.133897 3.941526 0.000000 5.518378 4.908037 3.491789 4.789319 3.405452 3.493871 4.845240 4.791294 3.407950 2.145997 4.843622 7.671902 4.059679 6.372777 3.936429 4.115204 6.550074 6.381767 3.944047 0.000000 3.450062 3.463634 4.858565 3.421541 3.416237 3.444054 4.858953 4.842658 5.537432 4.834420 2.156978 4.063944 6.622583 4.119607 4.109844 4.070663 6.575770 6.551578 7.677067 6.544916 0.000000 2.741335 3.258184 2.752950 1.704011 1.706773 2.755403 2.745759 1.705709 1.705189 1.706311 2.743816 4.723854 4.704284 3.369092 3.370923 4.722577 4.731100 3.375635 3.367251 3.364358 4.721264 0.000000 3.693501 4.339220 3.702110 2.401699 2.402651 3.704900 3.697130 2.403762 2.401355 2.401507 3.694700 5.521597 5.482652 3.440003 3.439575 5.512173 5.529225 3.450913 3.434266 3.427776 5.513959 1.081040 0.000000 2.897962 1.609737 3.055418 4.302905 4.365451 3.044523 2.962108 4.306930 4.374005 4.408595 2.952789 3.660573 4.039650 6.097247 6.195859 3.960645 3.772034 6.097893 6.211621 6.269846 3.781008 4.861812 5.942399 0.000000 2.917291 2.165908 3.529695 4.581733 5.001576 3.873035 2.902795 4.290715 4.567375 4.993124 3.548240 3.174548 4.466696 6.271962 6.946875 5.022288 3.140629 5.791453 6.251787 6.939165 4.424097 5.201645 6.259030 1.096186 0.000000 3.145409 2.194806 3.851383 4.397179 4.496076 3.362330 3.732704 4.778321 5.088068 4.925281 2.878978 3.572755 4.995902 5.938139 6.100840 4.039764 4.686201 6.551640 7.057445 6.801628 3.043094 5.256450 6.316195 1.090959 1.746741 0.000000 4.246478 2.656667 3.453471 5.532809 5.248164 3.614055 3.869131 5.425719 5.066737 4.948964 4.107435 5.100275 3.595202 7.439797 6.969403 3.876707 4.355243 7.258049 6.669425 6.475711 4.855065 5.793432 6.858733 1.481140 2.100407 2.136008 0.000000 4.636378 3.093415 3.442800 5.981255 5.727374 4.084146 3.847517 5.559200 4.995492 5.110895 4.761508 5.537479 3.071213 7.980808 7.558427 4.475529 3.914907 7.269196 6.309718 6.515758 5.794486 6.011554 7.045292 2.192409 2.446702 3.072716 1.081978 0.000000 5.364563 3.743955 4.507384 6.474514 5.954128 4.278681 5.172113 6.624831 6.218294 5.783101 4.856366 6.159533 4.431790 8.291022 7.378363 3.804389 5.765455 8.544964 7.850177 7.081244 5.130229 6.782736 7.829296 2.584624 3.313444 2.733647 1.412944 2.130539 0.000000 6.615906 4.925219 5.340944 7.715562 7.068442 5.318237 6.168875 7.728146 7.093371 6.654012 6.144768 7.459290 4.681819 9.609506 8.437073 4.559265 6.519324 9.627306 8.488358 7.666246 6.496116 7.830126 8.847388 3.848708 4.445496 4.128305 2.442953 2.607945 1.416213 0.000000 5.601803 4.157702 5.193676 6.524310 5.963900 4.477687 5.825354 7.032513 6.836572 6.176142 4.777706 6.259930 5.500685 8.110815 7.092789 3.711512 6.704657 8.997069 8.666016 7.494222 4.458682 7.071206 8.095528 3.075076 3.908109 2.695070 2.490912 3.433386 1.415222 2.415625 0.000000 7.772359 6.090363 6.531413 8.765003 7.993727 6.283946 7.452457 8.941308 8.306122 7.685461 7.107909 8.573050 5.849617 10.576779 9.125594 5.129229 7.891100 10.894082 9.728855 8.531378 7.157979 8.922426 9.918820 5.018734 5.669481 5.095791 3.714672 3.984260 2.437992 1.378378 2.782052 0.000000 6.793673 5.102853 5.259016 7.961646 7.356747 5.581650 6.073624 7.735538 6.958628 6.699528 6.529503 7.692235 4.235361 9.951652 8.862532 5.041461 6.158207 9.544396 8.125103 7.633329 7.171615 7.908768 8.906849 4.120065 4.562539 4.636910 2.639480 2.338382 2.153252 1.083277 3.395744 2.138749 0.000000 6.933830 5.490942 6.412692 7.743033 7.041993 5.594624 7.172260 8.351064 8.090041 7.279009 5.971900 7.556982 6.520889 9.244100 7.907286 4.397073 8.043819 10.344872 9.884932 8.379875 5.386609 8.268991 9.259321 4.454178 5.258778 4.026598 3.743533 4.562702 2.432246 2.771143 1.380211 2.403965 3.854361 0.000000 4.933614 3.713991 5.002488 5.777973 5.346270 4.069943 5.458196 6.466571 6.499305 5.835254 4.023816 5.497777 5.733000 7.210606 6.432270 3.588888 6.528463 8.400714 8.465141 7.321725 3.435875 6.525083 7.537438 2.759558 3.615039 2.062984 2.741315 3.806821 2.165881 3.403310 1.081851 3.863425 4.299150 2.130388 0.000000 7.924004 6.342272 7.012334 8.791173 7.995807 6.417030 7.904078 9.232271 8.765326 7.978480 7.047304 8.628532 6.687090 10.425697 8.897089 5.069909 8.580616 11.233450 10.383119 8.874502 6.691911 9.133137 10.119920 5.276923 6.020787 5.067167 4.235409 4.797432 2.823139 2.405936 2.412576 1.394269 3.388732 1.393065 3.386127 0.000000 8.709971 6.996769 7.272753 9.710273 8.890377 7.154013 8.251944 9.795260 9.042619 8.444686 8.089788 9.541471 6.315456 11.572936 10.009833 5.942087 8.554421 11.726115 10.312973 9.128124 8.221936 9.759170 10.735909 5.957196 6.549688 6.118091 4.575175 4.651973 3.414464 2.132995 3.864680 1.082653 2.458800 3.387270 4.945955 2.150007 0.000000 7.341336 6.048515 7.081242 8.013596 7.315403 6.047363 7.797242 8.818067 8.685883 7.774893 6.241694 7.865150 7.393895 9.319541 7.948374 4.780135 8.805519 10.803919 10.573481 8.871960 5.291169 8.672103 9.627924 5.095975 5.909439 4.479015 4.617792 5.519171 3.407710 3.853647 2.130457 3.386500 4.936824 1.082552 2.439959 2.147492 4.284159 0.000000 8.945931 7.380978 8.027692 9.748571 8.890692 7.358566 8.965349 10.260798 9.780824 8.912786 7.991267 9.625535 7.651745 11.322256 9.634157 5.849256 9.660598 12.278875 11.389459 9.691414 7.486889 10.096989 11.061830 6.338294 7.081949 6.071710 5.317031 5.858588 3.904803 3.386345 3.391332 2.154276 4.282610 2.153027 4.274911 1.081667 2.482056 2.478481 0.000000 C9H9B11I10(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 0 0 0 0 1496.0620000000001 AuxInfo=1/0/N:36,32,34,30,31,27,24,29,22,2,4,5,8,10,9,11,1,6,7,3,14,15,18,20,19,21,12,16,17,13/E:(2,3)(4,5)(11,12,13,14,15)(16,17,18,19,20)(21,22,23,24,25)(26,27,28,29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.6,19.6,20.6/rA:39nB6B6B6B6B6B6B6B6B6B6B6IIIIIIIIIIC6HCHHC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s4;s2s3s5;s1s2s3;s1s4s7;s3s7s8;s3s5s6s9;s1s2s4s5s6;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s4s5s8s9s10;s22;s2;s24;s24;s24;s27;s27;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;/rC:.9019,.7189,-1.282;-.7349,-.0017,-1.1425;-.6006,-1.363,.0211;1.3794,1.3751,.2955;.0529,1.0568,1.4423;-1.2446,.205,.5646;.7231,-1.0442,-1.1219;2.022,-.1944,-.2537;1.0943,-1.4803,.5567;-.1226,-.7061,1.6033;-.3121,1.4898,-.2368;1.5726,1.6373,-3.1125;-1.8045,-3.1543,-.0346;2.7022,3.0364,.603;-.2335,2.3323,3.1436;-3.2998,.4605,1.1449;1.1568,-2.3913,-2.7468;4.1214,-.4355,-.6234;2.0787,-3.2812,1.1835;-.6097,-1.5693,3.5067;-1.1859,3.4048,-.7078;1.3983,.0138,1.3202;2.1038,.0173,2.1393;-1.6743,.0833,-2.447;-1.0181,-.1896,-3.2816;-1.9264,1.1345,-2.5939;-2.8801,-.7748,-2.5056;-2.7171,-1.8342,-2.6531;-4.2239,-.3407,-2.4575;-5.2668,-1.2914,-2.5765;-4.6012,1.0126,-2.2868;-6.592,-.914,-2.5403;-5.0009,-2.3353,-2.6899;-5.9313,1.3798,-2.2557;-3.8393,1.769,-2.1531;-6.9396,.4272,-2.3842;-7.366,-1.6657,-2.6305;-6.19,2.4219,-2.1184;-7.9795,.7234,-2.3544; 0.0365570 0.0332439 0.0304321 1 -3598.73582879 0.7741 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 3.92D-13 1.00D-09 XBig12= 9.93D+02 6.41D+00. AX will form 59 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.92D-13 1.00D-09 XBig12= 1.65D+02 1.94D+00. 117 vectors produced by pass 2 Test12= 3.92D-13 1.00D-09 XBig12= 6.27D+00 2.82D-01. 117 vectors produced by pass 3 Test12= 3.92D-13 1.00D-09 XBig12= 2.96D-01 3.86D-02. 117 vectors produced by pass 4 Test12= 3.92D-13 1.00D-09 XBig12= 6.17D-03 4.24D-03. 117 vectors produced by pass 5 Test12= 3.92D-13 1.00D-09 XBig12= 9.03D-05 4.25D-04. 117 vectors produced by pass 6 Test12= 3.92D-13 1.00D-09 XBig12= 1.40D-06 7.03D-05. 110 vectors produced by pass 7 Test12= 3.92D-13 1.00D-09 XBig12= 1.81D-08 6.71D-06. 77 vectors produced by pass 8 Test12= 3.92D-13 1.00D-09 XBig12= 2.52D-10 7.37D-07. 3 vectors produced by pass 9 Test12= 3.92D-13 1.00D-09 XBig12= 3.05D-12 7.91D-08. 3 vectors produced by pass 10 Test12= 3.92D-13 1.00D-09 XBig12= 5.37D-14 1.01D-08. 3 vectors produced by pass 11 Test12= 3.92D-13 1.00D-09 XBig12= 1.19D-12 3.62D-08. 3 vectors produced by pass 12 Test12= 3.92D-13 1.00D-09 XBig12= 5.73D-12 5.70D-08. 3 vectors produced by pass 13 Test12= 3.92D-13 1.00D-09 XBig12= 1.96D-12 3.44D-08. 3 vectors produced by pass 14 Test12= 3.92D-13 1.00D-09 XBig12= 1.56D-12 3.73D-08. 3 vectors produced by pass 15 Test12= 3.92D-13 1.00D-09 XBig12= 2.65D-12 5.77D-08. 3 vectors produced by pass 16 Test12= 3.92D-13 1.00D-09 XBig12= 1.26D-12 2.96D-08. 3 vectors produced by pass 17 Test12= 3.92D-13 1.00D-09 XBig12= 1.66D-12 4.05D-08. 3 vectors produced by pass 18 Test12= 3.92D-13 1.00D-09 XBig12= 1.60D-12 4.00D-08. 3 vectors produced by pass 19 Test12= 3.92D-13 1.00D-09 XBig12= 3.57D-13 1.45D-08. 3 vectors produced by pass 20 Test12= 3.92D-13 1.00D-09 XBig12= 1.38D-12 3.73D-08. 3 vectors produced by pass 21 Test12= 3.92D-13 1.00D-09 XBig12= 6.22D-13 1.62D-08. 3 vectors produced by pass 22 Test12= 3.92D-13 1.00D-09 XBig12= 5.04D-13 2.17D-08. 3 vectors produced by pass 23 Test12= 3.92D-13 1.00D-09 XBig12= 2.42D-13 1.26D-08. 3 vectors produced by pass 24 Test12= 3.92D-13 1.00D-09 XBig12= 7.58D-13 2.63D-08. 3 vectors produced by pass 25 Test12= 3.92D-13 1.00D-09 XBig12= 2.98D-13 1.35D-08. 3 vectors produced by pass 26 Test12= 3.92D-13 1.00D-09 XBig12= 6.29D-13 2.50D-08. 3 vectors produced by pass 27 Test12= 3.92D-13 1.00D-09 XBig12= 5.99D-13 2.25D-08. 3 vectors produced by pass 28 Test12= 3.92D-13 1.00D-09 XBig12= 4.53D-13 1.36D-08. 3 vectors produced by pass 29 Test12= 3.92D-13 1.00D-09 XBig12= 6.62D-13 2.11D-08. 3 vectors produced by pass 30 Test12= 3.92D-13 1.00D-09 XBig12= 1.16D-12 2.61D-08. 3 vectors produced by pass 31 Test12= 3.92D-13 1.00D-09 XBig12= 5.52D-13 1.70D-08. 3 vectors produced by pass 32 Test12= 3.92D-13 1.00D-09 XBig12= 5.97D-13 2.20D-08. 3 vectors produced by pass 33 Test12= 3.92D-13 1.00D-09 XBig12= 8.23D-14 6.79D-09. 3 vectors produced by pass 34 Test12= 3.92D-13 1.00D-09 XBig12= 8.00D-13 2.33D-08. 3 vectors produced by pass 35 Test12= 3.92D-13 1.00D-09 XBig12= 1.03D-13 7.13D-09. 3 vectors produced by pass 36 Test12= 3.92D-13 1.00D-09 XBig12= 5.83D-13 2.44D-08. 3 vectors produced by pass 37 Test12= 3.92D-13 1.00D-09 XBig12= 2.44D-13 1.19D-08. 3 vectors produced by pass 38 Test12= 3.92D-13 1.00D-09 XBig12= 7.62D-13 2.77D-08. 2 vectors produced by pass 39 Test12= 3.92D-13 1.00D-09 XBig12= 1.27D-13 8.65D-09. 1 vectors produced by pass 40 Test12= 3.92D-13 1.00D-09 XBig12= 1.35D-15 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 1102 with 120 vectors. Isotropic polarizability for W= 0.000000 546.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 617.603 -4.112 534.329 7.900 2.504 487.385 835.060 -7.549 815.768 -23.950 5.451 735.682 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 B B B B B B B B B B B I I I I I I I I I I C H C H H C H C C C C H C H C H H H 11 11 11 11 11 11 11 11 11 11 11 127 127 127 127 127 127 127 127 127 127 13 1 13 1 1 13 1 13 13 13 13 1 13 1 13 1 1 1 -0.00067 0.04347 0.00019 0.00153 0.00094 -0.00058 -0.00076 0.00110 0.00055 0.00033 -0.00075 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 -0.00008 -0.02604 0.01312 0.00164 0.10648 -0.01214 -0.04587 0.02538 0.02517 -0.02013 -0.00298 -0.02060 -0.00322 0.02708 0.00092 0.00094 -0.00351 -0.95497 62.35014 0.27968 2.19790 1.34610 -0.82781 -1.09031 1.58200 0.79005 0.46805 -1.07313 0.00231 0.01480 0.00053 0.00030 0.00610 0.00166 0.00029 0.00026 0.00044 0.00121 -0.30123 -0.37875 -29.26970 58.66232 7.32740 119.70684 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5.54725 5.56512 5.63191 5.64586 5.73687 5.76106 5.78491 5.79736 5.83655 5.89018 6.08201 6.17310 6.22447 6.72983 14.87210 14.87580 14.90573 14.91061 14.95590 14.96068 14.97464 15.00261 15.01842 15.12033 15.57921 22.97996 23.33446 23.35500 23.39355 23.49513 23.54361 23.76927 23.86189 24.28611 34.65389 34.65484 34.67900 34.68048 34.69946 34.72129 34.72779 34.73053 34.77254 34.77519 34.78919 34.79523 34.80499 34.81433 34.81636 34.82272 34.82902 34.84187 34.84319 34.88955 34.98480 34.99233 35.02237 35.02476 35.02788 35.05163 35.07482 35.07681 35.09690 35.10437 43.16545 43.18801 43.19177 43.21836 43.22106 43.23678 43.24362 43.25602 43.27947 43.30092 117.73435 117.73962 117.74095 117.74722 117.74799 117.75503 117.75734 117.76197 117.76660 117.77543 2-A. -0.3253 0.9454 0.0211 -0.0297 -0.0325 0.999 0.9451 0.3244 0.0386 -0.0026 -0.0017 0.0043 -0.449 -0.291 0.74 -0.16 -0.104 0.264 -0.15 -0.097 0.247 1 B 11 -0.5057 0.6981 0.5069 0.4916 0.716 -0.4956 0.7089 0.0014 0.7053 -0.0166 -0.0142 0.0308 -2.836 -2.439 5.275 -1.012 -0.87 1.882 -0.946 -0.814 1.76 2 B 11 -0.5798 0.4481 0.6805 0.4327 0.877 -0.2089 0.6904 -0.1733 0.7024 -0.0034 -0.0016 0.005 -0.581 -0.275 0.856 -0.207 -0.098 0.305 -0.194 -0.092 0.285 3 B 11 0.1582 0.7134 -0.6827 -0.5509 0.6375 0.5386 0.8194 0.2909 0.4939 -9.0E-4 -7.0E-4 0.0016 -0.149 -0.124 0.273 -0.053 -0.044 0.097 -0.05 -0.041 0.091 4 B 11 0.802 -0.4483 -0.3947 0.2614 0.8576 -0.4429 0.537 0.252 0.805 -0.001 -6.0E-4 0.0015 -0.163 -0.102 0.265 -0.058 -0.037 0.095 -0.054 -0.034 0.089 5 B 11 -0.2824 0.9517 -0.1209 0.8737 0.2031 -0.4421 0.3962 0.2304 0.8888 -0.0033 -8.0E-4 0.0041 -0.564 -0.145 0.709 -0.201 -0.052 0.253 -0.188 -0.048 0.237 6 B 11 -0.3404 -0.4319 0.8352 0.0843 0.8707 0.4846 0.9365 -0.2354 0.26 -0.0023 -0.0015 0.0038 -0.398 -0.249 0.647 -0.142 -0.089 0.231 -0.133 -0.083 0.216 7 B 11 -0.2522 0.8353 0.4886 -0.41 -0.5496 0.7279 0.8765 -0.0167 0.4811 -0.001 -7.0E-4 0.0016 -0.167 -0.112 0.279 -0.06 -0.04 0.1 -0.056 -0.037 0.093 8 B 11 -0.5999 0.0862 0.7954 0.2314 0.9704 0.0694 0.7659 -0.2257 0.6021 -0.001 -8.0E-4 0.0017 -0.163 -0.131 0.294 -0.058 -0.047 0.105 -0.054 -0.044 0.098 9 B 11 -0.4109 0.8397 0.3552 0.6848 0.5414 -0.4878 0.6019 -0.0428 0.7974 -0.0012 -9.0E-4 0.0021 -0.204 -0.155 0.359 -0.073 -0.055 0.128 -0.068 -0.052 0.12 10 B 11 -0.3288 -0.4274 0.8422 0.8133 -0.5814 0.0225 0.4801 0.6923 0.5387 -0.0025 -0.0015 0.004 -0.426 -0.254 0.681 -0.152 -0.091 0.243 -0.142 -0.085 0.227 11 B 11 -0.4116 0.8699 0.2716 0.0398 -0.2806 0.959 0.9105 0.4055 0.0809 -0.0014 1.0E-4 0.0013 -0.147 0.006 0.14 -0.052 0.002 0.05 -0.049 0.002 0.047 12 I 127 -0.4982 0.4376 0.7485 0.6574 0.7535 -0.003 0.5653 -0.4906 0.6631 -0.0038 -0.0018 0.0056 -0.403 -0.195 0.598 -0.144 -0.069 0.213 -0.135 -0.065 0.199 13 I 127 -0.601 0.7869 0.1398 -0.1784 -0.3025 0.9363 0.7791 0.5378 0.3222 -5.0E-4 -5.0E-4 0.001 -0.053 -0.05 0.103 -0.019 -0.018 0.037 -0.018 -0.017 0.034 14 I 127 -0.1164 0.9082 -0.402 0.9558 -0.0075 -0.2938 0.2698 0.4184 0.8673 -5.0E-4 -4.0E-4 9.0E-4 -0.058 -0.043 0.101 -0.021 -0.015 0.036 -0.019 -0.014 0.034 15 I 127 -0.0515 0.9642 -0.2602 0.9986 0.047 -0.0232 0.0102 0.261 0.9653 -0.0021 -0.0016 0.0037 -0.226 -0.174 0.4 -0.081 -0.062 0.143 -0.075 -0.058 0.133 16 I 127 0.4005 0.8984 -0.1799 0.2204 0.0961 0.9707 0.8894 -0.4284 -0.1596 -0.0016 -6.0E-4 0.0023 -0.176 -0.068 0.245 -0.063 -0.024 0.087 -0.059 -0.023 0.082 17 I 127 -0.1956 -0.4949 0.8466 -0.0568 0.8676 0.4941 0.979 -0.0486 0.1978 -5.0E-4 -4.0E-4 9.0E-4 -0.049 -0.048 0.097 -0.018 -0.017 0.035 -0.016 -0.016 0.032 18 I 127 -0.4757 0.1865 0.8596 0.536 0.8363 0.1152 0.6974 -0.5156 0.4978 -5.0E-4 -2.0E-4 7.0E-4 -0.057 -0.024 0.08 -0.02 -0.009 0.029 -0.019 -0.008 0.027 19 I 127 0.7545 -0.511 -0.4118 0.5709 0.8205 0.0278 0.3237 -0.2561 0.9108 -6.0E-4 -4.0E-4 0.001 -0.065 -0.047 0.112 -0.023 -0.017 0.04 -0.022 -0.016 0.037 20 I 127 -0.6434 0.0066 0.7655 0.7117 -0.363 0.6014 0.2818 0.9317 0.2289 -0.0014 -7.0E-4 0.0021 -0.148 -0.075 0.222 -0.053 -0.027 0.079 -0.049 -0.025 0.074 21 I 127 -0.6317 0.4406 0.6379 0.2752 0.8966 -0.3468 0.7248 0.0435 0.6876 -9.0E-4 -5.0E-4 0.0014 -0.125 -0.069 0.194 -0.044 -0.025 0.069 -0.042 -0.023 0.065 22 C 13 -0.5991 0.5252 0.6044 0.3002 0.8471 -0.4385 0.7423 0.0812 0.6652 -4.0E-4 -4.0E-4 8.0E-4 -0.222 -0.211 0.433 -0.079 -0.075 0.154 -0.074 -0.07 0.144 23 H 1 -0.5712 0.8208 0.0022 0.8132 0.5663 -0.1338 0.1111 0.0746 0.991 -0.0121 0.0021 0.01 -1.619 0.283 1.337 -0.578 0.101 0.477 -0.54 0.094 0.446 24 C 13 0.3842 -0.2191 0.8969 -0.1305 0.9488 0.2876 0.914 0.2276 -0.3359 -0.0082 -0.0054 0.0136 -4.396 -2.876 7.272 -1.569 -1.026 2.595 -1.466 -0.959 2.426 25 H 1 0.5348 -0.3124 0.7851 0.6692 -0.4108 -0.6192 0.516 0.8565 -0.0106 -0.0066 -0.0045 0.011 -3.498 -2.388 5.885 -1.248 -0.852 2.1 -1.167 -0.796 1.963 26 H 1 0.9898 0.1416 0.0148 -0.1423 0.9802 0.1375 0.005 -0.1382 0.9904 -0.4038 -0.3942 0.7979 -54.18 -52.895 107.075 -19.333 -18.874 38.207 -18.073 -17.644 35.716 27 C 13 0.986 0.1664 0.0092 0.0192 -0.1678 0.9856 -0.1655 0.9717 0.1687 -0.0506 -0.0047 0.0553 -26.974 -2.521 29.496 -9.625 -0.9 10.525 -8.998 -0.841 9.839 28 H 1 0.0059 -0.1244 0.9922 0.3774 0.9191 0.113 0.926 -0.3738 -0.0524 -0.1183 0.0457 0.0726 -15.876 6.138 9.738 -5.665 2.19 3.475 -5.296 2.047 3.248 29 C 13 0.1394 0.9839 0.1119 0.9902 -0.1395 -0.0069 -0.0088 -0.1118 0.9937 -0.0988 -0.0926 0.1914 -13.259 -12.421 25.681 -4.731 -4.432 9.163 -4.423 -4.143 8.566 30 C 13 0.4258 0.8974 0.1157 0.9048 -0.4236 -0.0445 -0.009 -0.1236 0.9923 -0.1007 -0.0967 0.1975 -13.519 -12.982 26.502 -4.824 -4.632 9.457 -4.51 -4.33 8.84 31 C 13 -0.0078 -0.1148 0.9934 0.5133 0.8521 0.1025 0.8582 -0.5107 -0.0523 -0.0736 0.032 0.0416 -9.875 4.296 5.579 -3.524 1.533 1.991 -3.294 1.433 1.861 32 C 13 0.9938 0.1002 -0.0484 0.0585 -0.1002 0.9932 -0.0947 0.9899 0.1055 -0.007 -0.0052 0.0123 -3.75 -2.797 6.548 -1.338 -0.998 2.336 -1.251 -0.933 2.184 33 H 1 -0.0091 -0.1283 0.9917 -0.028 0.9914 0.128 0.9996 0.0266 0.0126 -0.0749 0.0328 0.0421 -10.052 4.397 5.655 -3.587 1.569 2.018 -3.353 1.467 1.886 34 C 13 0.7922 -0.6102 -0.0097 -0.0411 -0.0693 0.9967 0.6089 0.7892 0.08 -0.0086 -0.0044 0.013 -4.583 -2.361 6.944 -1.635 -0.843 2.478 -1.529 -0.788 2.316 35 H 1 0.2691 0.9556 0.1197 0.9631 -0.2682 -0.0244 -0.0088 -0.1218 0.9925 -0.1181 -0.1068 0.2249 -15.848 -14.336 30.184 -5.655 -5.115 10.77 -5.286 -4.782 10.068 36 C 13 -0.0141 -0.1225 0.9924 0.5688 0.8152 0.1087 0.8223 -0.566 -0.0582 -0.0036 -0.0013 0.0049 -1.9 -0.702 2.603 -0.678 -0.251 0.929 -0.634 -0.234 0.868 37 H 1 -0.0155 -0.1101 0.9938 -0.0917 0.9899 0.1083 0.9957 0.0895 0.0254 -0.0035 -0.0014 0.0049 -1.886 -0.734 2.62 -0.673 -0.262 0.935 -0.629 -0.245 0.874 38 H 1 -1.9766 0.0002 0.0004 0.0005 1.3617 3.4892 9.7854 25.4125 49.0143 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7104 25.4122 49.0142 49.7362 52.2663 54.5900 59.4437 61.3397 62.8992 66.0948 67.3823 67.9781 68.9038 69.5231 72.1787 77.8603 80.0083 80.5955 82.7571 87.5008 95.4803 135.2651 146.6430 146.8864 147.4700 147.9792 149.8362 154.7397 155.0608 160.6305 256.7290 270.0796 321.2937 342.8617 346.5449 362.7568 380.3888 392.2084 418.0125 470.1054 490.9550 507.3813 556.2528 565.9891 568.9726 591.6861 602.6249 610.8817 628.4598 680.3504 681.2813 688.9961 692.3338 696.4522 711.5622 732.8187 736.7196 747.2050 750.4301 762.8915 782.0413 787.4944 803.9348 816.9913 829.0952 829.8945 851.2983 852.2620 853.8921 887.6437 889.8459 914.8731 917.2411 922.8830 935.7481 938.8002 943.7386 955.2835 961.5945 970.5921 996.3765 999.0134 1005.2592 1048.0451 1057.9874 1101.9589 1123.9319 1131.6744 1132.8316 1167.1401 1188.9631 1218.0855 1247.0582 1268.2542 1327.2938 1354.4469 1437.6415 1462.2859 1501.9950 1521.9483 1612.5106 1631.9988 3032.4920 3113.2633 3185.3753 3195.7848 3198.6813 3203.7231 3215.2170 3218.5176 3223.0317 7.1004 6.9457 20.2427 114.7677 16.7552 12.8847 100.6454 45.8032 68.1650 79.0751 117.2573 117.3429 83.4897 54.3752 11.3054 15.4053 121.6191 90.8005 62.2806 18.1147 17.8770 5.1285 89.6239 105.7468 75.3651 98.5670 96.9075 86.3402 112.1225 5.5926 4.6983 2.6853 5.7187 7.6349 6.2997 11.1606 7.9672 6.7100 2.9832 4.1761 2.5934 5.4832 3.6975 10.3775 10.6885 7.2294 11.0077 6.7382 6.3698 10.9476 10.9529 8.3688 9.4855 1.8616 2.9659 2.0145 4.6895 10.8912 10.8781 5.2436 3.4449 3.1204 7.4499 5.2628 10.9863 10.6505 2.4814 6.2352 2.4578 3.5014 7.3818 2.0616 2.8011 4.3187 10.0022 10.6486 9.2346 6.1625 5.3421 10.4268 1.3626 4.0006 1.3899 4.0636 2.8498 2.2202 1.7617 1.3695 1.3499 1.1472 1.1915 1.2865 1.4279 1.5676 3.9196 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1.557626 4 0.468645e+01 0.670844 1.544676 5 0.448578e+01 0.651838 1.500912 6 0.431794e+01 0.635277 1.462779 7 0.400994e+01 0.603137 1.388775 8 0.390294e+01 0.591392 1.361730 9 0.381981e+01 0.582042 1.340200 10 0.366180e+01 0.563694 1.297954 11 0.360241e+01 0.556593 1.281602 12 0.357569e+01 0.553360 1.274159 13 0.353511e+01 0.548403 1.262744 14 0.350856e+01 0.545130 1.255207 15 0.339996e+01 0.531474 1.223765 16 0.319273e+01 0.504162 1.160877 17 0.312213e+01 0.494451 1.138516 18 0.310350e+01 0.491851 1.132530 19 0.303720e+01 0.482474 1.110936 20 0.290334e+01 0.462898 1.065863 21 0.270860e+01 0.432745 0.996432 22 0.208600e+01 0.319315 0.735250 23 0.197161e+01 0.294820 0.678849 24 0.196936e+01 0.294325 0.677709 25 0.196401e+01 0.293143 0.674987 26 0.195937e+01 0.292117 0.672624 27 0.194274e+01 0.288416 0.664102 28 0.190084e+01 0.278945 0.642295 29 0.189819e+01 0.278340 0.640901 30 0.185403e+01 0.268116 0.617361 31 0.140787e+01 0.148561 0.342075 32 0.137293e+01 0.137647 0.316945 33 0.126928e+01 0.103557 0.238448 34 0.123637e+01 0.092148 0.212178 35 0.123124e+01 0.090343 0.208023 36 0.121018e+01 0.082851 0.190771 37 0.118979e+01 0.075469 0.173773 38 0.117740e+01 0.070923 0.163306 39 0.115344e+01 0.061995 0.142749 40 0.111540e+01 0.047430 0.109211 41 0.110321e+01 0.042659 0.098226 42 0.109460e+01 0.039257 0.090391 43 0.107327e+01 0.030709 0.070711 44 0.106967e+01 0.029251 0.067354 45 0.106861e+01 0.028819 0.066358 46 0.106105e+01 0.025737 0.059261 47 0.105773e+01 0.024376 0.056127 48 0.105535e+01 0.023397 0.053874 0.200000e+01 0.301030 0.693147 0.229985e+10 9.361700 21.556111 0.142712e+09 8.154461 18.776340 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2805 -0.0613 1.2966 1.8233 -425.6312 -416.3729 -417.5535 0.2865 0.6705 1.2831 -5.7787 3.4797 2.2990 0.2865 0.6705 1.2831 278.6662 2.0170 166.9055 54.0663 -0.3498 87.5968 115.6757 -4.9902 35.9870 -5.4659 -16529.5354 -10729.7008 -9974.5133 1.0908 -883.2892 -2.6002 -6.7336 -916.5308 3.1226 -4418.7082 -4620.8776 -3410.5404 26.9719 -185.9363 25.3693 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