Gaussian 16 GINC-PAUL21 MR11XIBY Title AS64L-G16RevC.01 24-Mar-2025 Gaussian 16 3-Jul-2019 AS64L-G16RevC.01 32 32 180 181 1099 (5D, 7F) def2TZVPP 90 90 C1[X(C4H6B11I11)] C1[X(C4H6B11I11)] UM062X def2TZVPP FOpt # opt freq=noraman m062x/def2tzvpp pop=npa empiricaldispersion=gd3 scf=(maxconventionalcycles=150,xqc) guess=mix 1562.9129699999999 -1 2 AuxInfo=1/0/N:28,26,24,22,2,4,5,8,10,9,11,1,6,7,3,14,15,18,20,19,21,12,16,17,13;31/E:(6,7,8,9,10)(11,12,13,14,15)(16,17,18,19,20)(21,22,23,24,25);/CRV:1.3,2.3,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6;/rA:32nB6B6B6B6B6B6B6B6B6B6B6IIIIIIIIIIC6HCHC3HC3HHI0H/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;s26;s26;s28;s28;;s24;/rC:.0635,1.5102,.4294;-1.0606,.1915,-.0515;-.1837,-.8335,-1.2279;1.4576,.7901,1.2494;1.2332,-.9759,1.2733;-.3035,-1.352,.4698;.048,.9333,-1.2547;1.5864,1.3044,-.4536;1.4356,-.1448,-1.4824;1.2217,-1.5537,-.4155;-.1636,.0994,1.4924;-.651,3.4795,.972;-1.2269,-1.8736,-2.8134;2.6398,1.7556,2.7715;2.1529,-2.1609,2.8224;-1.4028,-3.1197,1.0814;-.6857,2.1606,-2.8791;2.9307,2.8957,-1.0092;2.5913,-.3189,-3.2934;2.127,-3.4435,-.9247;-1.1811,.2571,3.3971;2.1688,-.215,.0622;3.2366,-.3519,.1007;-2.6288,.4996,-.1646;-2.7983,1.4191,.4034;-3.5487,-.54,.3406;-3.5559,-.7107,1.4095;-4.3921,-1.2633,-.4354;-4.9794,-2.0663,-.0175;-4.3765,-1.1652,-1.511;-6.5572,.5835,-.0894;-2.8556,.723,-1.207; /software/all/Gaussian/g16.C02/bin/g16 /home/sc.uni-leipzig.de/hk42dyvu/Software/linux64load_C01_GeForce/l1.exe "/work/mr11xiby-G16-12891449/Gau-1764704.inp" -scrdir="/work/mr11xiby-G16-12891449/" Mem=382GB CPU=0-127 Chk=/home/sc.uni-leipzig.de/mr11xiby/g16/chk/HCB11I10_Allyliodid_DB_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 Add virtual bond connecting atoms I31 and C28 Dist= 5.42D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 22 24 24 24 26 26 28 28 28 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 32 27 28 29 30 31 1.7983 1.7704 1.7802 1.7723 1.781 2.1641 1.7898 1.7965 1.7963 1.7879 1.6022 1.7792 1.7821 1.7779 1.7759 2.1643 1.7803 1.7836 1.7789 2.1556 1.7104 1.7745 1.7849 1.7764 2.1564 1.7091 1.775 1.781 2.1696 1.7738 1.7719 2.1641 1.7837 2.1559 1.7069 1.7802 2.1554 1.7112 2.1564 1.708 2.1651 1.0773 1.094 1.4773 1.0899 1.0825 1.3552 1.0791 1.0802 2.8667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 27 26 26 26 29 29 30 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 26 26 26 28 28 28 28 28 28 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 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125.4232 104.4112 108.0638 120.2912 108.1956 125.3162 104.3569 120.1044 121.3383 107.7926 108.2314 121.826 108.6167 108.6134 121.3404 108.0327 121.3455 121.4744 121.8379 115.1041 115.0934 117.5191 115.0641 115.0452 117.4264 115.0871 117.5281 117.5328 117.3869 106.053 116.7465 108.0929 108.5091 106.9797 109.9915 116.9253 124.5561 118.5035 120.9347 120.8514 93.2721 117.4538 91.2389 94.166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 32 32 24 24 24 27 27 27 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 26 26 26 26 26 26 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 26 26 26 26 26 26 28 28 28 28 28 28 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 32 25 26 32 25 26 32 25 26 32 25 26 32 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 27 28 27 28 27 28 29 30 31 29 30 31 -63.4072 -0.9777 151.4268 0.7485 63.178 -144.4175 148.74 -148.8305 3.574 0.6774 -150.8986 61.7982 -63.1967 145.2273 -2.0759 148.8887 -2.6873 -149.9905 63.4125 -0.085 -147.4926 -0.1728 -63.6703 148.922 -149.069 147.4335 0.0259 -0.3901 151.227 -61.5913 63.1692 -145.2137 1.9679 -148.7309 2.8862 150.0679 63.8263 0.5563 -148.5491 0.445 -62.825 148.0696 -147.2734 149.4566 0.3512 -0.8255 62.9836 -148.7867 -63.3634 0.4458 148.6755 142.7925 -153.3983 -5.1686 0.9101 -63.0711 148.9126 63.2153 -0.7658 -148.7822 -148.8271 147.1918 -0.8246 -63.2002 0.9086 148.7823 -0.6568 63.452 -148.6743 145.7374 -150.1538 -2.2801 63.2973 -0.4975 -148.726 0.7085 -63.0862 148.6852 -143.2805 152.9247 4.6962 -18.6666 -139.6594 95.7709 -158.0324 80.9748 -43.5949 127.7345 6.7417 -117.828 -87.5759 151.4313 26.8616 52.6071 -68.3857 167.0446 -62.7486 0.6182 152.5283 0.4211 63.7879 -144.302 148.2411 -148.3922 3.5179 -0.2762 63.015 -149.3657 -63.6083 -0.3172 147.3021 148.6936 -148.0152 -0.3959 0.5964 -151.0595 61.5407 -63.4537 144.8904 -2.5094 148.565 -3.0908 -150.4907 -0.2271 151.3524 -61.3236 63.7047 -144.7159 2.6082 -148.4288 3.1506 150.4747 -0.1053 63.1952 -153.551 -63.3574 -0.057 143.1968 153.1391 -143.5604 -0.3067 63.3684 0.2021 -143.3136 0.0844 -63.0819 153.4024 -153.1718 143.6619 0.1462 -0.497 63.5477 -148.4718 151.1097 -144.8455 3.135 -61.4584 2.5863 150.5668 3.7686 -66.4197 148.823 66.1102 -4.0781 -148.8354 -144.9921 144.8196 0.0623 -0.5071 63.1017 -150.6244 151.1876 -145.2036 1.0703 -61.7574 1.8513 148.1253 -63.5247 -0.11 143.1653 -0.0831 63.3315 -153.3932 153.3231 -143.2622 0.0131 -63.698 0.3625 148.5403 144.6111 -151.3284 -3.1506 -2.6664 61.3941 -150.4281 66.6078 -3.736 -148.5538 4.246 -66.0979 149.0843 -144.6967 144.9594 0.1416 0.3406 -151.2927 61.6446 -63.162 145.2048 -1.8579 150.4811 -1.1521 -148.2148 -0.7258 -63.8344 148.3752 62.6427 -0.4658 -148.2562 -152.6029 144.2886 -3.5018 0.358 -151.2424 61.5264 -63.2771 145.1225 -2.1088 148.714 -2.8864 -150.1177 63.267 -145.0913 2.2078 -0.7099 150.9318 -61.769 -148.931 2.7107 150.0099 -0.1258 -63.4189 153.1883 63.0232 -0.2699 -143.6627 -153.4552 143.2517 -0.1411 -3.969 66.4685 -148.7701 -66.3556 4.082 148.8433 144.8094 -144.753 0.0084 -63.0393 0.2279 153.6044 0.2346 63.5018 -143.1217 143.6512 -153.0815 0.2949 -66.1856 3.9863 148.765 -3.8194 66.3525 -148.8688 144.9454 -144.8827 -0.104 66.099 -4.2821 -149.0953 3.8001 -66.581 148.6059 -144.905 144.7139 -0.0992 68.0687 -113.3643 -51.6184 126.9486 -168.33 10.237 174.7867 5.0275 -91.8016 -6.6672 -176.4264 86.7445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 1279 A 1099 A 2066 1279 6844.5787588197 32 1.00e+00 60 F Berny optimization. local minimum Step number 16 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00340 0.00730 0.00909 0.01098 0.01912 0.02591 0.02788 0.03051 0.03115 0.03140 0.03154 0.03260 0.03318 0.03349 0.03389 0.03455 0.03823 0.03879 0.03962 0.04088 0.04208 0.04230 0.04325 0.04468 0.04509 0.04601 0.04611 0.04650 0.04676 0.04750 0.04770 0.04852 0.04988 0.05026 0.05124 0.05225 0.05538 0.05567 0.05661 0.05856 0.06078 0.06153 0.06267 0.09107 0.09924 0.10144 0.10159 0.10765 0.10810 0.10926 0.11277 0.11632 0.11677 0.11947 0.12015 0.12030 0.12078 0.12166 0.12236 0.12262 0.12293 0.12417 0.12467 0.13216 0.14168 0.14384 0.14639 0.14868 0.14985 0.15003 0.15182 0.15235 0.15256 0.15305 0.15488 0.15887 0.15997 0.16042 0.16189 0.22131 0.23206 0.28415 0.34387 0.34648 0.34894 0.35864 0.36026 0.36206 0.36861 0.55108 -1.07729028e-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 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 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 3.39797 3.35052 3.36026 3.35449 3.36323 4.06930 3.38225 3.39984 3.39459 3.37962 3.03177 3.36202 3.36421 3.36488 3.36058 4.06825 3.36273 3.36839 3.36656 4.05322 3.22532 3.36007 3.37083 3.36107 4.05482 3.22300 3.36066 3.36470 4.08017 3.35625 3.35238 4.06972 3.36847 4.05417 3.21828 3.36191 4.05330 3.22574 4.05478 3.22142 4.07014 2.04292 2.07005 2.80948 2.06488 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2.13287 2.10255 2.10452 1.88365 2.18882 1.81712 1.88293 1.88611 2.09858 2.18948 1.81701 2.09877 2.12229 1.88432 2.18532 1.81658 1.88547 2.18474 1.81566 1.88376 2.10029 2.09983 2.12852 1.88160 2.19073 1.81995 1.88580 2.09927 1.88890 2.18797 1.82045 2.09502 2.11879 1.88094 1.89032 2.12625 1.89781 1.89834 2.11637 1.88635 2.11728 2.11961 2.12517 2.01394 2.01352 2.04870 2.01340 2.01276 2.04628 2.01376 2.04857 2.04802 2.04516 1.85821 2.03696 1.88711 1.89447 1.86804 1.91172 2.03678 2.17197 2.07443 2.11521 2.10996 1.53362 2.05417 1.59844 1.66405 -1.10448 -0.01665 2.64406 0.01365 1.10148 -2.52100 2.59636 -2.59900 0.06171 0.01210 -2.63208 1.07719 -1.10381 2.53519 -0.03872 2.60614 -0.03805 -2.61196 1.10879 -0.00121 -2.56249 -0.00214 -1.11214 2.60977 -2.61187 2.56132 0.00004 -0.00729 2.63857 -1.07353 1.10318 -2.53414 0.03694 -2.60191 0.04396 2.61504 1.11494 0.00860 -2.59341 0.00762 -1.09872 2.58246 -2.55905 2.61780 0.01579 -0.01488 1.09724 -2.59726 -1.10430 0.00782 2.59651 2.48921 -2.68185 -0.09316 0.01492 -1.09843 2.60032 1.10031 -0.01304 -2.59747 -2.59643 2.57340 -0.01103 -1.10193 0.01578 2.59944 -0.01264 1.10507 -2.59446 2.53933 -2.62615 -0.04249 1.10369 -0.00846 -2.59675 0.01372 -1.09844 2.59646 -2.49571 2.67532 0.08703 -0.34646 -2.46411 1.65569 -2.77664 1.38890 -0.77449 2.20710 0.08945 -2.07394 -1.54662 2.61891 0.45553 0.89502 -1.22263 2.89717 -1.09500 0.01039 2.68185 0.00903 1.11442 -2.49731 2.58622 -2.59158 0.07988 -0.00512 1.10140 -2.61566 -1.11215 -0.00563 2.56049 2.59601 -2.58064 -0.01452 0.01061 -2.63325 1.07282 -1.10961 2.52971 -0.04741 2.59327 -0.05060 -2.62771 -0.00425 2.64229 -1.06893 1.11256 -2.52408 0.04788 -2.59242 0.05413 2.62609 -0.00268 1.10374 -2.68024 -1.10786 -0.00144 2.49776 2.67062 -2.50614 -0.00694 1.10707 0.00377 -2.50022 0.00177 -1.10153 2.67766 -2.67196 2.50793 0.00393 -0.00973 1.11046 -2.59212 2.63499 -2.52801 0.05259 -1.07192 0.04827 2.62887 0.07019 -1.16029 2.59962 1.15492 -0.07555 -2.59883 -2.52773 2.52499 0.00171 -0.00773 1.10102 -2.64037 2.63783 -2.53660 0.00519 -1.07549 0.03326 2.57506 -1.10942 -0.00145 2.49642 -0.00103 1.10694 -2.67838 2.67796 -2.49725 0.00062 -1.11274 0.00594 2.59301 2.52114 -2.64336 -0.05629 -0.04890 1.06977 -2.62634 1.16444 -0.06905 -2.59288 0.07879 -1.15470 2.60466 -2.52020 2.52950 0.00567 0.00552 -2.64087 1.07385 -1.10183 2.53496 -0.03350 2.63761 -0.00879 -2.57725 -0.01172 -1.11495 2.59068 1.09379 -0.00944 -2.58699 -2.68244 2.49752 -0.08003 0.00681 -2.63844 1.07280 -1.10503 2.53291 -0.03904 2.60022 -0.04503 -2.61698 1.10513 -2.53402 0.04060 -0.01258 2.63146 -1.07711 -2.60708 0.03697 2.61159 -0.00202 -1.10776 2.67060 1.10108 -0.00467 -2.50949 -2.67819 2.49925 -0.00558 -0.07404 1.16068 -2.59907 -1.15911 0.07561 2.59904 2.52447 -2.52399 -0.00056 -1.10168 0.00434 2.68179 0.00378 1.10980 -2.49594 2.50880 -2.66837 0.00908 -1.15592 0.07439 2.59758 -0.07090 1.15941 -2.60059 2.52687 -2.52600 -0.00281 1.15475 -0.07917 -2.60386 0.06997 -1.16395 2.59456 -2.52700 2.52227 -0.00242 1.14477 -2.00047 -0.95367 2.18427 -2.98766 0.15028 3.08879 0.04346 -1.61378 -0.05652 -3.10186 1.52408 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000507 0.000029 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.646812e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 22 24 24 24 26 26 28 28 28 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 32 27 28 29 30 31 1.7981 1.773 1.7782 1.7751 1.7797 2.1534 1.7898 1.7991 1.7963 1.7884 1.6043 1.7791 1.7803 1.7806 1.7783 2.1528 1.7795 1.7825 1.7815 2.1449 1.7068 1.7781 1.7838 1.7786 2.1457 1.7055 1.7784 1.7805 2.1591 1.776 1.774 2.1536 1.7825 2.1454 1.703 1.779 2.1449 1.707 2.1457 1.7047 2.1538 1.0811 1.0954 1.4867 1.0927 1.0855 1.3406 1.0813 1.083 2.9694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 27 26 26 26 29 29 30 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 26 26 26 28 28 28 28 28 28 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 32 26 32 32 27 28 28 29 30 31 30 31 31 108.6797 108.7346 122.2894 108.2091 120.5132 107.8576 122.0766 108.3176 120.477 122.1584 106.6699 106.6917 119.1564 106.8057 123.1895 106.6841 126.9914 106.6876 118.5192 124.224 108.6996 108.7691 121.3237 108.2597 108.1236 121.7429 107.7834 121.8704 121.2798 121.4019 108.0287 125.2224 104.0475 107.9352 120.277 107.9129 120.3503 125.273 104.0804 121.8834 108.279 108.0177 119.9246 125.4119 104.2817 107.8486 120.3717 125.4464 104.2556 121.4182 108.3122 108.3511 125.5873 108.0258 107.6158 123.0472 118.2183 108.0017 118.1588 123.1755 107.9561 108.168 121.9908 108.7736 108.7021 122.2291 108.2668 122.204 120.4676 120.5798 107.9251 125.4086 104.1131 107.8835 108.0667 120.2404 125.4471 104.1066 120.2512 121.6 107.9638 125.21 104.0823 108.0294 125.1767 104.0294 107.9315 120.3375 120.3117 121.9555 107.8077 125.5197 104.2751 108.0483 120.2785 108.2256 125.3612 104.3032 120.0369 121.3984 107.7699 108.3066 121.825 108.7364 108.7667 121.2601 108.08 121.3103 121.4445 121.7641 115.3902 115.3667 117.3822 115.3597 115.3233 117.2431 115.3801 117.3738 117.3425 117.1785 106.4663 116.7086 108.1233 108.5463 107.0309 109.5337 116.6992 124.4447 118.8558 121.1922 120.8919 87.8711 117.6957 91.5897 95.3376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 32 32 24 24 24 27 27 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 26 26 26 26 26 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 26 26 26 26 26 26 28 28 28 28 28 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 32 25 26 32 25 26 32 25 26 32 25 26 32 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 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1562.9129699999999 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -3704.0462556 0.75813 0. 0.750046 4.453E-9 3.557E-6 -9.414645,4.7511806,4.6634644,2.970355,1.045429,0.107285 C01 [X(C4H6B11I11)] 1.0659625 -0.3444883 0.0115539 0.000003737 -0.000000943 0.000004819 -0.000015196 0.000004117 -0.000003086 0.000004607 0.000002292 -0.000002114 0.000001583 -0.000006618 -0.000000209 -0.000008410 0.000003603 -0.000002031 -0.000000085 -0.000009802 0.000001206 0.000002302 0.000000310 -0.000002317 -0.000007846 0.000004605 0.000000928 0.000002746 -0.000001417 0.000005710 -0.000001502 0.000005427 0.000003578 0.000005700 0.000000650 -0.000000740 -0.000000903 -0.000000875 0.000003178 -0.000000283 0.000003317 -0.000001788 -0.000001698 -0.000002351 0.000003947 0.000001086 -0.000003873 -0.000001409 -0.000000437 -0.000001584 -0.000003929 0.000001703 0.000003624 0.000002583 0.000002946 0.000000244 0.000005087 0.000001083 0.000003633 0.000000586 0.000000919 0.000000031 -0.000003382 -0.000002573 -0.000004412 0.000000002 0.000007004 -0.000001465 0.000000936 -0.000000245 -0.000000092 0.000001683 0.000009645 0.000002570 0.000000689 -0.000002610 -0.000000747 0.000000361 -0.000003163 -0.000003869 -0.000000324 -0.000000113 -0.000000919 -0.000002273 0.000001500 0.000001750 -0.000003048 -0.000001542 0.000000934 -0.000004253 0.000001077 0.000000692 -0.000003016 -0.000000548 -0.000000463 -0.000001092 -0.000000485 0.000001634 -0.000000280 1562.9129699999999 AuxInfo=1/0/N:28,26,24,22,2,4,5,8,10,9,11,1,6,7,3,14,15,18,20,19,21,12,16,17,13;31/E:(6,7,8,9,10)(11,12,13,14,15)(16,17,18,19,20)(21,22,23,24,25);/CRV:1.3,2.3,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6;/rA:32nB6B6B6B6B6B6B6B6B6B6B6IIIIIIIIIIC6HCHC3HC3HHI0H/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;s26;s26;s28;s28;;s24;/rC:.0475,1.5038,.4199;-1.0669,.1761,-.0582;-.1751,-.8478,-1.2243;1.4475,.7992,1.2489;1.2369,-.9674,1.281;-.2983,-1.3608,.4747;.0436,.9187,-1.2592;1.5792,1.3055,-.4551;1.4434,-.1493,-1.476;1.2359,-1.5536,-.4037;-.1724,.0976,1.4884;-.6622,3.467,.9485;-1.1969,-1.898,-2.8015;2.6098,1.7774,2.7631;2.1592,-2.1274,2.8327;-1.3491,-3.1426,1.0934;-.6718,2.1318,-2.8885;2.9084,2.8953,-1.0102;2.5989,-.3222,-3.2748;2.1569,-3.4276,-.8977;-1.1925,.256,3.3788;2.1648,-.205,.07;3.2372,-.3347,.1131;-2.6378,.4791,-.1777;-2.8234,1.3897,.4021;-3.5615,-.5829,.3012;-3.543,-.8025,1.3641;-4.402,-1.2686,-.4866;-5.0172,-2.0647,-.0903;-4.4218,-1.1022,-1.5565;-6.4752,.7607,.1468;-2.8604,.7134,-1.2215; Gaussian 16 GINC-PAUL21 MR11XIBY Title AS64L-G16RevC.01 90 C1[X(C4H6B11I11)] UM062X def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/def2TZVPP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1562.9129699999999 AuxInfo=1/0/N:28,26,24,22,2,4,5,8,10,9,11,1,6,7,3,14,15,18,20,19,21,12,16,17,13;31/E:(6,7,8,9,10)(11,12,13,14,15)(16,17,18,19,20)(21,22,23,24,25);/CRV:1.3,2.3,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6;/rA:32nB6B6B6B6B6B6B6B6B6B6B6IIIIIIIIIIC6HCHC3HC3HHI0H/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;s26;s26;s28;s28;;s24;/rC:.0475,1.5038,.4199;-1.0669,.1761,-.0582;-.1751,-.8478,-1.2243;1.4475,.7992,1.2489;1.2369,-.9674,1.281;-.2983,-1.3608,.4747;.0436,.9187,-1.2592;1.5792,1.3055,-.4551;1.4434,-.1493,-1.476;1.2359,-1.5536,-.4037;-.1724,.0976,1.4884;-.6622,3.467,.9485;-1.1969,-1.898,-2.8015;2.6098,1.7774,2.7631;2.1592,-2.1274,2.8327;-1.3491,-3.1426,1.0934;-.6718,2.1318,-2.8885;2.9084,2.8953,-1.0102;2.5989,-.3222,-3.2748;2.1569,-3.4276,-.8977;-1.1925,.256,3.3788;2.1648,-.205,.07;3.2372,-.3347,.1131;-2.6378,.4791,-.1777;-2.8234,1.3897,.4021;-3.5615,-.5829,.3012;-3.543,-.8025,1.3641;-4.402,-1.2686,-.4866;-5.0172,-2.0647,-.0903;-4.4218,-1.1022,-1.5565;-6.4752,.7607,.1468;-2.8604,.7134,-1.2215; Title Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 22 24 24 24 26 26 28 28 28 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 32 27 28 29 30 31 1.7981 1.773 1.7782 1.7751 1.7797 2.1534 1.7898 1.7991 1.7963 1.7884 1.6043 1.7791 1.7803 1.7806 1.7783 2.1528 1.7795 1.7825 1.7815 2.1449 1.7068 1.7781 1.7838 1.7786 2.1457 1.7055 1.7784 1.7805 2.1591 1.776 1.774 2.1536 1.7825 2.1454 1.703 1.779 2.1449 1.707 2.1457 1.7047 2.1538 1.0811 1.0954 1.4867 1.0927 1.0855 1.3406 1.0813 1.083 2.9694 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 27 26 26 26 29 29 30 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 26 26 26 28 28 28 28 28 28 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 32 26 32 32 27 28 28 29 30 31 30 31 31 108.6797 108.7346 122.2894 108.2091 120.5132 107.8576 122.0766 108.3176 120.477 122.1584 106.6699 106.6917 119.1564 106.8057 123.1895 106.6841 126.9914 106.6876 118.5192 124.224 108.6996 108.7691 121.3237 108.2597 108.1236 121.7429 107.7834 121.8704 121.2798 121.4019 108.0287 125.2224 104.0475 107.9352 120.277 107.9129 120.3503 125.273 104.0804 121.8834 108.279 108.0177 119.9246 125.4119 104.2817 107.8486 120.3717 125.4464 104.2556 121.4182 108.3122 108.3511 125.5873 108.0258 107.6158 123.0472 118.2183 108.0017 118.1588 123.1755 107.9561 108.168 121.9908 108.7736 108.7021 122.2291 108.2668 122.204 120.4676 120.5798 107.9251 125.4086 104.1131 107.8835 108.0667 120.2404 125.4471 104.1066 120.2512 121.6 107.9638 125.21 104.0823 108.0294 125.1767 104.0294 107.9315 120.3375 120.3117 121.9555 107.8077 125.5197 104.2751 108.0483 120.2785 108.2256 125.3612 104.3032 120.0369 121.3984 107.7699 108.3066 121.825 108.7364 108.7667 121.2601 108.08 121.3103 121.4445 121.7641 115.3902 115.3667 117.3822 115.3597 115.3233 117.2431 115.3801 117.3738 117.3425 117.1785 106.4663 116.7086 108.1233 108.5463 107.0309 109.5337 116.6992 124.4447 118.8558 121.1922 120.8919 87.8711 117.6957 91.5897 95.3376 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 32 32 24 24 24 27 27 27 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 26 26 26 26 26 26 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 26 26 26 26 26 26 28 28 28 28 28 28 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 32 25 26 32 25 26 32 25 26 32 25 26 32 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 27 28 27 28 27 28 29 30 31 29 30 31 -63.2821 -0.9537 151.4941 0.7813 63.1097 -144.4425 148.7604 -148.9111 3.5367 0.6935 -150.8076 61.7184 -63.2433 145.2555 -2.2185 149.3209 -2.1803 -149.6543 63.5289 -0.0693 -146.82 -0.1226 -63.7208 149.5285 -149.6495 146.7523 0.0016 -0.4169 151.1782 -61.5079 63.2083 -145.1966 2.1172 -149.0784 2.5167 149.8306 63.8812 0.4925 -148.5923 0.4365 -62.9522 147.9631 -146.6222 149.9892 0.9044 -0.8525 62.8672 -148.8115 -63.2723 0.4475 148.7688 142.6205 -153.6598 -5.3385 0.8547 -62.9361 148.987 63.0433 -0.7475 -148.8245 -148.7648 147.4444 -0.6326 -63.1354 0.9043 148.9364 -0.7232 63.3165 -148.6514 145.493 -150.4673 -2.4352 63.2372 -0.4843 -148.7833 0.7857 -62.9357 148.7652 -142.9931 153.2855 4.9864 -19.8515 -141.1839 94.863 -159.0897 79.5779 -44.3752 126.4573 5.1249 -118.8281 -88.6151 150.0524 26.0994 51.2803 -70.0521 165.9948 -62.7393 0.5952 153.6587 0.5166 63.8511 -143.0854 148.1783 -148.4872 4.5762 -0.2936 63.1061 -149.8663 -63.722 -0.3222 146.7054 148.7414 -147.8588 -0.8312 0.6086 -150.8741 61.468 -63.5749 144.9424 -2.7156 148.5843 -2.8984 -150.5563 -0.2435 151.3915 -61.2448 63.745 -144.6199 2.7438 -148.5354 3.0996 150.4633 -0.1541 63.2391 -153.5651 -63.4765 -0.0832 143.1125 153.0155 -143.5913 -0.3956 63.4315 0.2173 -143.2535 0.1021 -63.1121 153.4171 -153.0921 143.6936 0.2228 -0.5575 63.6239 -148.5179 150.9741 -144.8446 3.0136 -61.416 2.7654 150.6236 4.0216 -66.4794 148.9471 66.1724 -4.3286 -148.9021 -144.8278 144.6711 0.0976 -0.4425 63.0845 -151.2817 151.1352 -145.3378 0.2961 -61.6206 1.9064 147.5402 -63.565 -0.0828 143.0351 -0.0591 63.4232 -153.4589 153.4342 -143.0835 0.0344 -63.7551 0.34 148.5695 144.4517 -151.4532 -3.2236 -2.8021 61.293 -150.4774 66.7172 -3.9568 -148.5616 4.515 -66.159 149.2362 -144.3958 144.9302 0.3254 0.3165 -151.3112 61.5272 -63.1304 145.242 -1.9197 151.1238 -0.5039 -147.6655 -0.6717 -63.8817 148.4357 62.6696 -0.5403 -148.223 -153.6926 143.0974 -4.5852 0.3892 -151.1704 61.4663 -63.3142 145.1262 -2.2371 148.9812 -2.5784 -149.9417 63.319 -145.1882 2.3267 -0.7212 150.7717 -61.7135 -149.3741 2.1187 149.6336 -0.1165 -63.4712 153.0135 63.0862 -0.2684 -143.7837 -153.4476 143.1977 -0.3175 -4.2427 66.5023 -148.9161 -66.4122 4.3328 148.9144 144.6411 -144.614 -0.0324 -63.1215 0.2487 153.6555 0.2168 63.587 -143.0062 143.7433 -152.8866 0.5202 -66.2298 4.262 148.8303 -4.0629 66.429 -149.0027 144.7787 -144.7295 -0.1612 66.1619 -4.5368 -149.19 4.0094 -66.6892 148.6575 -144.7856 144.5157 -0.1375 65.5909 -114.6177 -54.6401 125.1513 -171.1802 8.6112 176.9726 2.4896 -92.4575 -3.2402 -177.7231 87.3297 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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. 0.00131 0.00663 0.00714 0.00940 0.01133 0.01140 0.01185 0.01194 0.01231 0.01256 0.01297 0.01526 0.01542 0.01553 0.01554 0.01570 0.01692 0.01699 0.01783 0.01808 0.01811 0.01952 0.02095 0.02115 0.02144 0.02210 0.02257 0.02322 0.02344 0.02410 0.02452 0.02550 0.02606 0.02641 0.02705 0.02736 0.02772 0.02882 0.02927 0.02991 0.03130 0.03436 0.03445 0.03520 0.03739 0.03754 0.03890 0.03905 0.03921 0.04240 0.04603 0.06287 0.06463 0.06945 0.07135 0.07147 0.07159 0.07199 0.07241 0.08980 0.09021 0.09263 0.09301 0.09495 0.09741 0.10399 0.10777 0.11563 0.13373 0.14871 0.15123 0.15144 0.15336 0.15359 0.15508 0.15633 0.15706 0.15733 0.15915 0.17629 0.19950 0.27816 0.31959 0.33427 0.34186 0.35826 0.36387 0.36496 0.36641 0.59324 Angle between quadratic step and forces= 44.91 degrees. 1 2 0.00004287 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 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 3.39797 3.35052 3.36026 3.35449 3.36323 4.06930 3.38225 3.39984 3.39459 3.37962 3.03177 3.36202 3.36421 3.36488 3.36058 4.06825 3.36273 3.36839 3.36656 4.05322 3.22532 3.36007 3.37083 3.36107 4.05482 3.22300 3.36066 3.36470 4.08017 3.35625 3.35238 4.06972 3.36847 4.05417 3.21828 3.36191 4.05330 3.22574 4.05478 3.22142 4.07014 2.04292 2.07005 2.80948 2.06488 2.05138 2.53336 2.04340 2.04650 5.61141 1.89682 1.89778 2.13435 1.88861 2.10335 1.88247 2.13064 1.89050 2.10272 2.13207 1.86174 1.86212 2.07967 1.86411 2.15006 1.86199 2.21642 1.86205 2.06855 2.16812 1.89717 1.89838 2.11750 1.88949 1.88711 2.12481 1.88117 2.12704 2.11673 2.11886 1.88546 2.18554 1.81597 1.88382 2.09923 1.88344 2.10051 2.18643 1.81655 2.12727 1.88982 1.88526 2.09308 2.18885 1.82006 1.88231 2.10088 2.18945 1.81960 2.11915 1.89040 1.89108 2.19191 1.88541 1.87825 2.14758 2.06330 1.88499 2.06226 2.14982 1.88419 1.88789 2.12914 1.89846 1.89721 2.13330 1.88961 2.13286 2.10256 2.10452 1.88365 2.18879 1.81712 1.88292 1.88612 2.09859 2.18946 1.81700 2.09878 2.12232 1.88432 2.18533 1.81658 1.88547 2.18474 1.81566 1.88376 2.10028 2.09984 2.12853 1.88160 2.19073 1.81994 1.88580 2.09926 1.88889 2.18797 1.82043 2.09504 2.11880 1.88094 1.89031 2.12625 1.89781 1.89834 2.11639 1.88635 2.11726 2.11961 2.12518 2.01394 2.01353 2.04871 2.01341 2.01277 2.04628 2.01376 2.04856 2.04801 2.04515 1.85819 2.03695 1.88711 1.89449 1.86804 1.91172 2.03678 2.17197 2.07443 2.11520 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-0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00012 0.00012 0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00004 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00003 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00004 0.00003 -0.00003 -0.00003 0.00004 -0.00001 -0.00001 0.00006 0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00003 0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00003 0.00004 0.00003 -0.00001 -0.00001 0.00002 -0.00003 -0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00003 -0.00002 -0.00002 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00004 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00002 -0.00000 0.00002 0.00004 0.00001 0.00004 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00003 -0.00002 0.00003 0.00000 -0.00003 0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00004 0.00001 0.00002 0.00002 -0.00004 0.00003 0.00004 -0.00003 -0.00003 -0.00002 -0.00009 -0.00004 -0.00004 0.00004 -0.00003 -0.00003 0.00005 0.00002 0.00002 0.00010 0.00001 0.00003 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00002 0.00004 0.00003 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00004 0.00005 0.00004 0.00000 0.00002 -0.00002 -0.00003 -0.00001 -0.00005 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00003 0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00002 0.00003 -0.00003 0.00001 0.00001 -0.00005 -0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00003 -0.00002 0.00004 0.00003 -0.00001 0.00004 0.00004 -0.00001 -0.00005 -0.00005 -0.00009 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 0.00003 0.00003 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00003 -0.00004 0.00000 -0.00001 0.00003 0.00001 -0.00012 0.00002 -0.00000 -0.00013 3.39800 3.35052 3.36028 3.35446 3.36321 4.06931 3.38228 3.39990 3.39461 3.37965 3.03173 3.36204 3.36420 3.36488 3.36057 4.06826 3.36271 3.36839 3.36655 4.05322 3.22529 3.36006 3.37080 3.36103 4.05483 3.22302 3.36065 3.36472 4.08016 3.35623 3.35239 4.06972 3.36848 4.05418 3.21832 3.36189 4.05330 3.22572 4.05479 3.22141 4.07014 2.04292 2.07005 2.80950 2.06489 2.05137 2.53336 2.04340 2.04650 5.61146 1.89683 1.89779 2.13433 1.88860 2.10337 1.88247 2.13063 1.89051 2.10271 2.13207 1.86172 1.86210 2.07969 1.86408 2.15009 1.86197 2.21641 1.86203 2.06858 2.16811 1.89718 1.89838 2.11746 1.88950 1.88711 2.12479 1.88118 2.12703 2.11675 2.11889 1.88545 2.18552 1.81598 1.88384 2.09924 1.88343 2.10052 2.18640 1.81656 2.12729 1.88985 1.88526 2.09307 2.18886 1.82008 1.88232 2.10086 2.18949 1.81961 2.11910 1.89039 1.89108 2.19192 1.88539 1.87823 2.14759 2.06330 1.88496 2.06226 2.14984 1.88418 1.88787 2.12914 1.89846 1.89722 2.13329 1.88962 2.13288 2.10254 2.10453 1.88366 2.18883 1.81711 1.88293 1.88609 2.09857 2.18951 1.81701 2.09877 2.12226 1.88432 2.18531 1.81659 1.88547 2.18472 1.81567 1.88377 2.10029 2.09985 2.12854 1.88160 2.19071 1.81995 1.88580 2.09928 1.88891 2.18796 1.82046 2.09502 2.11880 1.88095 1.89032 2.12625 1.89782 1.89835 2.11636 1.88636 2.11728 2.11960 2.12515 2.01394 2.01351 2.04870 2.01339 2.01276 2.04629 2.01375 2.04857 2.04802 2.04516 1.85822 2.03695 1.88712 1.89447 1.86803 1.91171 2.03678 2.17197 2.07443 2.11521 2.10996 1.53363 2.05417 1.59842 1.66408 -1.10446 -0.01664 2.64405 0.01367 1.10149 -2.52101 2.59636 -2.59901 0.06169 0.01209 -2.63207 1.07720 -1.10382 2.53521 -0.03872 2.60613 -0.03803 -2.61195 1.10878 -0.00121 -2.56248 -0.00214 -1.11214 2.60978 -2.61187 2.56132 0.00005 -0.00732 2.63859 -1.07354 1.10316 -2.53412 0.03694 -2.60191 0.04399 2.61505 1.11494 0.00859 -2.59340 0.00762 -1.09872 2.58247 -2.55905 2.61779 0.01579 -0.01489 1.09723 -2.59727 -1.10429 0.00782 2.59652 2.48922 -2.68184 -0.09315 0.01493 -1.09842 2.60033 1.10031 -0.01304 -2.59747 -2.59641 2.57343 -0.01101 -1.10193 0.01577 2.59945 -0.01265 1.10506 -2.59446 2.53931 -2.62617 -0.04250 1.10368 -0.00847 -2.59675 0.01372 -1.09843 2.59647 -2.49571 2.67532 0.08704 -0.34650 -2.46414 1.65565 -2.77669 1.38885 -0.77454 2.20704 0.08940 -2.07399 -1.54667 2.61887 0.45549 0.89497 -1.22267 2.89712 -1.09499 0.01038 2.68186 0.00904 1.11441 -2.49729 2.58624 -2.59158 0.07991 -0.00511 1.10141 -2.61566 -1.11215 -0.00562 2.56049 2.59601 -2.58065 -0.01454 0.01061 -2.63322 1.07282 -1.10963 2.52973 -0.04741 2.59325 -0.05058 -2.62772 -0.00426 2.64229 -1.06894 1.11256 -2.52407 0.04788 -2.59241 0.05414 2.62609 -0.00267 1.10376 -2.68026 -1.10785 -0.00142 2.49775 2.67059 -2.50616 -0.00699 1.10705 0.00375 -2.50021 0.00175 -1.10155 2.67768 -2.67194 2.50794 0.00399 -0.00972 1.11048 -2.59211 2.63496 -2.52803 0.05257 -1.07192 0.04828 2.62887 0.07018 -1.16029 2.59962 1.15492 -0.07555 -2.59883 -2.52773 2.52499 0.00171 -0.00774 1.10101 -2.64038 2.63785 -2.53659 0.00520 -1.07550 0.03325 2.57504 -1.10944 -0.00146 2.49641 -0.00104 1.10694 -2.67837 2.67798 -2.49723 0.00064 -1.11273 0.00595 2.59301 2.52113 -2.64337 -0.05631 -0.04890 1.06978 -2.62634 1.16444 -0.06904 -2.59288 0.07878 -1.15469 2.60466 -2.52021 2.52950 0.00567 0.00552 -2.64086 1.07385 -1.10183 2.53498 -0.03350 2.63761 -0.00877 -2.57725 -0.01171 -1.11494 2.59069 1.09379 -0.00944 -2.58699 -2.68245 2.49750 -0.08005 0.00683 -2.63844 1.07281 -1.10501 2.53290 -0.03903 2.60022 -0.04505 -2.61698 1.10513 -2.53403 0.04060 -0.01258 2.63145 -1.07711 -2.60708 0.03695 2.61158 -0.00200 -1.10775 2.67058 1.10110 -0.00465 -2.50951 -2.67821 2.49922 -0.00564 -0.07403 1.16068 -2.59906 -1.15911 0.07560 2.59904 2.52447 -2.52401 -0.00056 -1.10168 0.00434 2.68177 0.00377 1.10980 -2.49596 2.50882 -2.66834 0.00909 -1.15592 0.07438 2.59758 -0.07090 1.15940 -2.60059 2.52687 -2.52602 -0.00282 1.15476 -0.07916 -2.60385 0.06998 -1.16394 2.59455 -2.52701 2.52226 -0.00243 1.14477 -2.00048 -0.95368 2.18426 -2.98765 0.15028 3.08879 0.04347 -1.61381 -0.05653 -3.10185 1.52406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000706 0.000043 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.430644e-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 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 22 24 24 24 26 26 28 28 28 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 32 27 28 29 30 31 1.7981 1.773 1.7782 1.7751 1.7797 2.1534 1.7898 1.7991 1.7963 1.7884 1.6043 1.7791 1.7803 1.7806 1.7783 2.1528 1.7795 1.7825 1.7815 2.1449 1.7068 1.7781 1.7838 1.7786 2.1457 1.7055 1.7784 1.7805 2.1591 1.776 1.774 2.1536 1.7825 2.1454 1.703 1.779 2.1449 1.707 2.1457 1.7047 2.1538 1.0811 1.0954 1.4867 1.0927 1.0855 1.3406 1.0813 1.083 2.9694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 27 26 26 26 29 29 30 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 26 26 26 28 28 28 28 28 28 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 32 26 32 32 27 28 28 29 30 31 30 31 31 108.6797 108.7346 122.2894 108.2091 120.5132 107.8576 122.0766 108.3176 120.477 122.1584 106.6699 106.6917 119.1564 106.8057 123.1895 106.6841 126.9914 106.6876 118.5192 124.224 108.6996 108.7691 121.3237 108.2597 108.1236 121.7429 107.7834 121.8704 121.2798 121.4019 108.0287 125.2224 104.0475 107.9352 120.277 107.9129 120.3503 125.273 104.0804 121.8834 108.279 108.0177 119.9246 125.4119 104.2817 107.8486 120.3717 125.4464 104.2556 121.4182 108.3122 108.3511 125.5873 108.0258 107.6158 123.0472 118.2183 108.0017 118.1588 123.1755 107.9561 108.168 121.9908 108.7736 108.7021 122.2291 108.2668 122.204 120.4676 120.5798 107.9251 125.4086 104.1131 107.8835 108.0667 120.2404 125.4471 104.1066 120.2512 121.6 107.9638 125.21 104.0823 108.0294 125.1767 104.0294 107.9315 120.3375 120.3117 121.9555 107.8077 125.5197 104.2751 108.0483 120.2785 108.2256 125.3612 104.3032 120.0369 121.3984 107.7699 108.3066 121.825 108.7364 108.7667 121.2601 108.08 121.3103 121.4445 121.7641 115.3902 115.3667 117.3822 115.3597 115.3233 117.2431 115.3801 117.3738 117.3425 117.1785 106.4663 116.7086 108.1233 108.5463 107.0309 109.5337 116.6992 124.4447 118.8558 121.1922 120.8919 87.8711 117.6957 91.5897 95.3376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 32 32 24 24 24 27 27 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 26 26 26 26 26 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 26 26 26 26 26 26 28 28 28 28 28 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 32 25 26 32 25 26 32 25 26 32 25 26 32 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 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-62.7393 0.5952 153.6587 0.5166 63.8511 -143.0854 148.1783 -148.4872 4.5762 -0.2936 63.1061 -149.8663 -63.722 -0.3222 146.7054 148.7414 -147.8588 -0.8312 0.6086 -150.8741 61.468 -63.5749 144.9424 -2.7156 148.5843 -2.8984 -150.5563 -0.2435 151.3915 -61.2448 63.745 -144.6199 2.7438 -148.5354 3.0996 150.4633 -0.1541 63.2391 -153.5651 -63.4765 -0.0832 143.1125 153.0155 -143.5913 -0.3956 63.4315 0.2173 -143.2535 0.1021 -63.1121 153.4171 -153.0921 143.6936 0.2228 -0.5575 63.6239 -148.5179 150.9741 -144.8446 3.0136 -61.416 2.7654 150.6236 4.0216 -66.4794 148.9471 66.1724 -4.3286 -148.9021 -144.8278 144.6711 0.0976 -0.4425 63.0845 -151.2817 151.1352 -145.3378 0.2961 -61.6206 1.9064 147.5402 -63.565 -0.0828 143.0351 -0.0591 63.4232 -153.4589 153.4342 -143.0835 0.0344 -63.7551 0.34 148.5695 144.4517 -151.4532 -3.2236 -2.8021 61.293 -150.4774 66.7172 -3.9568 -148.5616 4.515 -66.159 149.2362 -144.3958 144.9302 0.3254 0.3165 -151.3112 61.5272 -63.1304 145.242 -1.9197 151.1238 -0.5039 -147.6655 -0.6717 -63.8817 148.4357 62.6696 -0.5403 -148.223 -153.6926 143.0974 -4.5852 0.3892 -151.1704 61.4663 -63.3142 145.1262 -2.2371 148.9812 -2.5784 -149.9417 63.319 -145.1882 2.3267 -0.7212 150.7717 -61.7135 -149.3741 2.1187 149.6336 -0.1165 -63.4712 153.0135 63.0862 -0.2684 -143.7837 -153.4476 143.1977 -0.3175 -4.2427 66.5023 -148.9161 -66.4122 4.3328 148.9144 144.6411 -144.614 -0.0324 -63.1215 0.2487 153.6555 0.2168 63.587 -143.0062 143.7433 -152.8866 0.5202 -66.2298 4.262 148.8303 -4.0629 66.429 -149.0027 144.7787 -144.7295 -0.1612 66.1619 -4.5368 -149.19 4.0094 -66.6892 148.6575 -144.7856 144.5157 -0.1375 65.5909 -114.6177 -54.6401 125.1513 -171.1802 8.6112 176.9726 2.4896 -92.4575 -3.2402 -177.7231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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2.901300 1.780618 2.885359 2.883257 2.882133 1.774002 1.782520 0.000000 3.382098 2.900713 1.778340 2.883049 1.783764 1.778386 2.875012 2.880115 1.779045 0.000000 1.779742 1.788417 2.872769 1.781504 1.778603 1.780522 2.875812 2.881726 3.385252 2.879248 0.000000 2.153382 3.465141 4.855464 3.414339 4.835397 4.864588 3.444682 3.415495 4.836259 5.535125 3.447359 0.000000 4.847535 3.441565 2.152826 5.538418 4.843154 3.439474 3.442561 4.845106 3.433067 3.433176 4.841035 6.567458 0.000000 3.482918 4.903282 5.526897 2.144871 3.408180 4.851997 4.847851 3.411931 4.800310 4.797069 3.491043 4.105293 7.678836 0.000000 4.844220 4.906264 4.852427 3.402971 2.145718 3.491005 5.522518 4.788610 4.794870 3.414133 3.492003 6.542750 6.562085 3.931323 0.000000 4.898280 3.524174 3.466502 4.835623 3.384356 2.159131 4.895750 5.546023 4.833215 3.383578 3.469789 6.646772 4.091800 6.532021 4.045247 0.000000 3.443470 3.462822 3.448750 4.835824 5.534680 4.863009 2.153604 3.416315 3.416483 4.836896 4.852303 4.062672 4.064777 6.544830 7.673818 6.643314 0.000000 3.488091 4.909546 4.854339 3.410526 4.792138 5.531972 3.489491 2.145376 3.410746 4.791476 4.854102 4.112500 6.560380 3.946729 6.368461 7.681703 4.114479 0.000000 4.847181 4.902287 3.489333 4.800818 4.798636 4.850933 3.483094 3.411791 2.144913 3.408438 5.526750 6.544355 4.137027 6.392568 6.383943 6.528622 4.107086 3.946735 0.000000 5.523079 4.907562 3.492894 4.793468 3.412538 3.490469 4.846312 4.788707 3.404490 2.145695 4.852445 7.674025 4.148790 6.379502 3.950524 4.042046 6.547614 6.368380 3.935674 0.000000 3.442265 3.440219 4.841677 3.435219 3.435000 3.441918 4.845372 4.845804 5.539064 4.845494 2.153823 4.061782 6.544877 4.141426 4.148775 4.098486 6.562643 6.561015 7.679776 6.563172 0.000000 2.743297 3.256631 2.750184 1.706764 1.705537 2.750745 2.743917 1.703038 1.706988 1.704700 2.750683 4.716704 4.734242 3.373531 3.365756 4.693030 4.718010 3.366290 3.374918 3.364714 4.736244 0.000000 3.694394 4.337697 3.700791 2.403952 2.401173 3.699136 3.695063 2.400438 2.403687 2.399635 3.701884 5.509598 5.531801 3.446246 3.431070 5.466251 5.511214 3.435522 3.447631 3.428534 5.534933 1.081069 0.000000 2.935662 1.604341 2.986816 4.339066 4.385608 3.046996 2.924505 4.306159 4.328600 4.380492 2.999971 3.754874 3.822435 6.154000 6.234417 4.048858 3.734300 6.106740 6.136516 6.226556 3.845430 4.857444 5.938260 0.000000 2.873196 2.184068 3.829545 4.393865 4.776446 3.734529 3.346855 4.486038 4.909341 5.078445 3.142826 3.047022 4.870109 5.936682 6.565376 4.815963 4.001038 6.092247 6.771370 7.049796 3.578485 5.247462 6.307783 1.095422 0.000000 4.170506 2.632166 3.723589 5.281884 4.912457 3.359109 4.205469 5.528513 5.328718 4.945111 3.654919 5.022613 4.116712 7.051037 6.443638 3.474820 5.088602 7.461754 7.127798 6.498444 3.973339 5.743420 6.805838 1.486714 2.108619 0.000000 4.370551 3.018546 4.247896 5.242444 4.783393 3.410330 4.765221 5.830034 5.775518 5.150412 3.490857 5.167226 4.904724 6.816868 6.035444 3.219040 5.910860 7.805882 7.711817 6.670481 3.271679 5.883057 6.910462 2.199768 2.499819 1.085541 0.000000 5.320336 3.659738 4.311424 6.442396 5.917101 4.215813 5.014414 6.511656 6.033281 5.645725 4.863802 6.202541 4.003460 8.306877 7.403028 3.915173 5.589842 8.429419 7.594868 6.917368 5.250352 6.675649 7.719442 2.502428 3.216918 1.340599 2.092906 0.000000 6.216542 4.541704 5.119867 7.196358 6.495981 4.804442 5.989839 7.416428 6.879534 6.281769 5.535305 7.116507 4.687535 9.004151 7.749099 4.002242 6.657541 9.394871 8.436919 7.346933 5.661108 7.420605 8.436213 3.484227 4.121684 2.113766 2.425233 1.081322 0.000000 5.538251 3.890289 4.267287 6.777494 6.331675 4.603911 4.910401 6.559126 5.942630 5.791566 5.363618 6.425535 3.547268 8.740409 7.976578 4.541659 5.127927 8.367272 7.269833 7.008629 6.052269 6.843538 7.876382 2.753938 3.549797 2.112057 3.064662 1.082959 1.852184 0.000000 6.570584 5.443713 6.645251 7.999080 7.984315 6.539314 6.670599 8.095229 8.134278 8.069746 6.478034 6.462061 6.604712 9.508757 9.492533 6.512208 6.691291 9.692722 9.758051 9.651268 6.213468 8.694197 9.774083 3.861396 3.714401 3.212314 3.538864 2.969430 3.188248 3.254014 0.000000 3.431429 2.204200 3.106133 4.966687 5.086767 3.707260 2.911428 4.543962 4.396737 4.752645 3.866288 4.138013 3.476038 6.850699 7.050049 4.744661 3.095221 6.171259 5.923800 6.513512 4.914644 5.269156 6.329321 1.092689 1.759280 2.119113 3.074000 2.616333 3.694520 2.418030 3.865498 0.000000 C4H6B11I11(1-,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1562.9129699999999 AuxInfo=1/0/N:28,26,24,22,2,4,5,8,10,9,11,1,6,7,3,14,15,18,20,19,21,12,16,17,13;31/E:(6,7,8,9,10)(11,12,13,14,15)(16,17,18,19,20)(21,22,23,24,25);/CRV:1.3,2.3,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6;/rA:32nB6B6B6B6B6B6B6B6B6B6B6IIIIIIIIIIC6HCHC3HC3HHI0H/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;s26;s26;s28;s28;;s24;/rC:.0603,-1.5106,.322;1.0787,-.1042,-.1451;.0721,.9293,-1.2044;-1.3228,-.9227,1.2628;-1.1979,.8487,1.3774;.2673,1.3617,.5103;-.061,-.8422,-1.3212;-1.527,-1.3486,-.4559;-1.5218,.161,-1.4039;-1.3225,1.5183,-.2712;.2717,-.1505,1.4503;.8949,-3.4583,.7056;.9488,2.1095,-2.777;-2.3467,-2.0352,2.7841;-2.0855,1.8793,3.0369;1.2629,3.1624,1.1646;.6184,-1.9327,-3.0496;-2.8061,-2.9755,-1.0213;-2.7857,.3639,-3.1249;-2.3614,3.3642,-.6135;1.4052,-.3506,3.2708;-2.1552,.101,.1801;-3.2284,.1722,.2888;2.6532,-.3185,-.3664;2.9163,-1.2463,.1531;3.5494,.7647,.1171;3.5812,.9292,1.1896;4.3086,1.5321,-.6779;4.9056,2.3382,-.2741;4.2751,1.4211,-1.7546;6.5121,-.4157,-.268;2.8267,-.488,-1.4318; 0.0335577 0.0277191 0.0275499 1 -3704.04625555 0.7581 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.35D-13 1.01D-09 XBig12= 8.88D+02 6.24D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.35D-13 1.01D-09 XBig12= 1.87D+02 3.22D+00. 96 vectors produced by pass 2 Test12= 3.35D-13 1.01D-09 XBig12= 8.16D+00 4.34D-01. 96 vectors produced by pass 3 Test12= 3.35D-13 1.01D-09 XBig12= 4.21D-01 8.36D-02. 96 vectors produced by pass 4 Test12= 3.35D-13 1.01D-09 XBig12= 1.29D-02 1.06D-02. 96 vectors produced by pass 5 Test12= 3.35D-13 1.01D-09 XBig12= 2.68D-04 1.08D-03. 96 vectors produced by pass 6 Test12= 3.35D-13 1.01D-09 XBig12= 3.65D-06 1.31D-04. 96 vectors produced by pass 7 Test12= 3.35D-13 1.01D-09 XBig12= 4.86D-08 1.52D-05. 70 vectors produced by pass 8 Test12= 3.35D-13 1.01D-09 XBig12= 6.38D-10 1.69D-06. 3 vectors produced by pass 9 Test12= 3.35D-13 1.01D-09 XBig12= 7.87D-12 1.61D-07. 3 vectors produced by pass 10 Test12= 3.35D-13 1.01D-09 XBig12= 1.82D-13 1.83D-08. 3 vectors produced by pass 11 Test12= 3.35D-13 1.01D-09 XBig12= 2.50D-12 7.52D-08. 3 vectors produced by pass 12 Test12= 3.35D-13 1.01D-09 XBig12= 1.22D-13 2.24D-08. 3 vectors produced by pass 13 Test12= 3.35D-13 1.01D-09 XBig12= 1.98D-12 6.24D-08. 3 vectors produced by pass 14 Test12= 3.35D-13 1.01D-09 XBig12= 6.93D-13 2.64D-08. 3 vectors produced by pass 15 Test12= 3.35D-13 1.01D-09 XBig12= 4.44D-13 2.19D-08. 3 vectors produced by pass 16 Test12= 3.35D-13 1.01D-09 XBig12= 1.33D-12 4.74D-08. 3 vectors produced by pass 17 Test12= 3.35D-13 1.01D-09 XBig12= 3.84D-13 2.45D-08. 3 vectors produced by pass 18 Test12= 3.35D-13 1.01D-09 XBig12= 9.52D-13 4.13D-08. 3 vectors produced by pass 19 Test12= 3.35D-13 1.01D-09 XBig12= 3.88D-14 5.85D-09. 3 vectors produced by pass 20 Test12= 3.35D-13 1.01D-09 XBig12= 5.69D-13 2.86D-08. 3 vectors produced by pass 21 Test12= 3.35D-13 1.01D-09 XBig12= 4.20D-14 7.88D-09. 3 vectors produced by pass 22 Test12= 3.35D-13 1.01D-09 XBig12= 3.84D-13 2.51D-08. 3 vectors produced by pass 23 Test12= 3.35D-13 1.01D-09 XBig12= 1.33D-13 1.21D-08. 3 vectors produced by pass 24 Test12= 3.35D-13 1.01D-09 XBig12= 5.98D-13 2.31D-08. 3 vectors produced by pass 25 Test12= 3.35D-13 1.01D-09 XBig12= 4.71D-13 2.14D-08. 3 vectors produced by pass 26 Test12= 3.35D-13 1.01D-09 XBig12= 3.63D-13 1.71D-08. 3 vectors produced by pass 27 Test12= 3.35D-13 1.01D-09 XBig12= 4.18D-13 1.87D-08. 3 vectors produced by pass 28 Test12= 3.35D-13 1.01D-09 XBig12= 3.25D-13 1.67D-08. 3 vectors produced by pass 29 Test12= 3.35D-13 1.01D-09 XBig12= 2.04D-13 1.55D-08. 3 vectors produced by pass 30 Test12= 3.35D-13 1.01D-09 XBig12= 2.58D-13 1.80D-08. 3 vectors produced by pass 31 Test12= 3.35D-13 1.01D-09 XBig12= 8.91D-14 1.01D-08. 3 vectors produced by pass 32 Test12= 3.35D-13 1.01D-09 XBig12= 5.52D-13 2.50D-08. 3 vectors produced by pass 33 Test12= 3.35D-13 1.01D-09 XBig12= 1.61D-13 9.66D-09. 3 vectors produced by pass 34 Test12= 3.35D-13 1.01D-09 XBig12= 3.27D-13 1.67D-08. 3 vectors produced by pass 35 Test12= 3.35D-13 1.01D-09 XBig12= 1.61D-13 9.50D-09. 3 vectors produced by pass 36 Test12= 3.35D-13 1.01D-09 XBig12= 2.00D-13 1.31D-08. 3 vectors produced by pass 37 Test12= 3.35D-13 1.01D-09 XBig12= 1.06D-13 9.15D-09. 3 vectors produced by pass 38 Test12= 3.35D-13 1.01D-09 XBig12= 3.97D-13 2.02D-08. 3 vectors produced by pass 39 Test12= 3.35D-13 1.01D-09 XBig12= 1.44D-13 1.11D-08. 3 vectors produced by pass 40 Test12= 3.35D-13 1.01D-09 XBig12= 4.03D-13 1.83D-08. 3 vectors produced by pass 41 Test12= 3.35D-13 1.01D-09 XBig12= 1.71D-13 1.21D-08. 3 vectors produced by pass 42 Test12= 3.35D-13 1.01D-09 XBig12= 3.25D-13 1.61D-08. 3 vectors produced by pass 43 Test12= 3.35D-13 1.01D-09 XBig12= 4.76D-14 5.69D-09. 3 vectors produced by pass 44 Test12= 3.35D-13 1.01D-09 XBig12= 3.50D-13 1.74D-08. 3 vectors produced by pass 45 Test12= 3.35D-13 1.01D-09 XBig12= 4.81D-14 6.44D-09. 3 vectors produced by pass 46 Test12= 3.35D-13 1.01D-09 XBig12= 1.99D-13 1.48D-08. 3 vectors produced by pass 47 Test12= 3.35D-13 1.01D-09 XBig12= 1.40D-13 1.08D-08. 3 vectors produced by pass 48 Test12= 3.35D-13 1.01D-09 XBig12= 1.07D-13 9.81D-09. 3 vectors produced by pass 49 Test12= 3.35D-13 1.01D-09 XBig12= 7.12D-14 6.88D-09. 3 vectors produced by pass 50 Test12= 3.35D-13 1.01D-09 XBig12= 7.84D-14 8.89D-09. 3 vectors produced by pass 51 Test12= 3.35D-13 1.01D-09 XBig12= 2.70D-13 1.68D-08. 3 vectors produced by pass 52 Test12= 3.35D-13 1.01D-09 XBig12= 7.70D-14 1.05D-08. 3 vectors produced by pass 53 Test12= 3.35D-13 1.01D-09 XBig12= 2.80D-13 2.14D-08. 3 vectors produced by pass 54 Test12= 3.35D-13 1.01D-09 XBig12= 5.39D-14 5.60D-09. 3 vectors produced by pass 55 Test12= 3.35D-13 1.01D-09 XBig12= 9.16D-14 8.85D-09. 3 vectors produced by pass 56 Test12= 3.35D-13 1.01D-09 XBig12= 1.20D-13 9.41D-09. 3 vectors produced by pass 57 Test12= 3.35D-13 1.01D-09 XBig12= 1.11D-13 8.99D-09. 3 vectors produced by pass 58 Test12= 3.35D-13 1.01D-09 XBig12= 1.34D-13 1.00D-08. 3 vectors produced by pass 59 Test12= 3.35D-13 1.01D-09 XBig12= 2.40D-13 1.31D-08. 3 vectors produced by pass 60 Test12= 3.35D-13 1.01D-09 XBig12= 2.02D-13 1.34D-08. 3 vectors produced by pass 61 Test12= 3.35D-13 1.01D-09 XBig12= 6.03D-14 6.75D-09. 3 vectors produced by pass 62 Test12= 3.35D-13 1.01D-09 XBig12= 1.68D-13 1.20D-08. 3 vectors produced by pass 63 Test12= 3.35D-13 1.01D-09 XBig12= 1.36D-13 1.10D-08. 3 vectors produced by pass 64 Test12= 3.35D-13 1.01D-09 XBig12= 1.77D-13 1.32D-08. 3 vectors produced by pass 65 Test12= 3.35D-13 1.01D-09 XBig12= 1.93D-13 1.57D-08. 3 vectors produced by pass 66 Test12= 3.35D-13 1.01D-09 XBig12= 2.42D-13 1.25D-08. 3 vectors produced by pass 67 Test12= 3.35D-13 1.01D-09 XBig12= 1.11D-13 8.86D-09. 3 vectors produced by pass 68 Test12= 3.35D-13 1.01D-09 XBig12= 9.83D-14 7.74D-09. 3 vectors produced by pass 69 Test12= 3.35D-13 1.01D-09 XBig12= 1.31D-13 1.07D-08. 3 vectors produced by pass 70 Test12= 3.35D-13 1.01D-09 XBig12= 1.69D-13 1.15D-08. 3 vectors produced by pass 71 Test12= 3.35D-13 1.01D-09 XBig12= 1.25D-13 1.24D-08. 3 vectors produced by pass 72 Test12= 3.35D-13 1.01D-09 XBig12= 5.36D-14 6.26D-09. 3 vectors produced by pass 73 Test12= 3.35D-13 1.01D-09 XBig12= 1.22D-13 1.14D-08. 3 vectors produced by pass 74 Test12= 3.35D-13 1.01D-09 XBig12= 1.13D-13 1.07D-08. 3 vectors produced by pass 75 Test12= 3.35D-13 1.01D-09 XBig12= 1.63D-13 1.27D-08. 3 vectors produced by pass 76 Test12= 3.35D-13 1.01D-09 XBig12= 1.39D-13 1.13D-08. 3 vectors produced by pass 77 Test12= 3.35D-13 1.01D-09 XBig12= 1.94D-13 1.28D-08. 3 vectors produced by pass 78 Test12= 3.35D-13 1.01D-09 XBig12= 7.78D-14 6.46D-09. 3 vectors produced by pass 79 Test12= 3.35D-13 1.01D-09 XBig12= 9.92D-14 9.65D-09. 3 vectors produced by pass 80 Test12= 3.35D-13 1.01D-09 XBig12= 1.28D-13 9.25D-09. 3 vectors produced by pass 81 Test12= 3.35D-13 1.01D-09 XBig12= 7.21D-14 7.35D-09. 3 vectors produced by pass 82 Test12= 3.35D-13 1.01D-09 XBig12= 7.62D-14 7.24D-09. 3 vectors produced by pass 83 Test12= 3.35D-13 1.01D-09 XBig12= 1.01D-13 8.68D-09. 3 vectors produced by pass 84 Test12= 3.35D-13 1.01D-09 XBig12= 9.93D-14 9.06D-09. 3 vectors produced by pass 85 Test12= 3.35D-13 1.01D-09 XBig12= 1.51D-13 9.80D-09. 3 vectors produced by pass 86 Test12= 3.35D-13 1.01D-09 XBig12= 1.63D-13 9.49D-09. 3 vectors produced by pass 87 Test12= 3.35D-13 1.01D-09 XBig12= 1.08D-13 9.67D-09. 3 vectors produced by pass 88 Test12= 3.35D-13 1.01D-09 XBig12= 1.39D-13 1.10D-08. 3 vectors produced by pass 89 Test12= 3.35D-13 1.01D-09 XBig12= 1.03D-13 7.72D-09. 3 vectors produced by pass 90 Test12= 3.35D-13 1.01D-09 XBig12= 1.55D-13 1.24D-08. 3 vectors produced by pass 91 Test12= 3.35D-13 1.01D-09 XBig12= 3.23D-14 5.06D-09. 3 vectors produced by pass 92 Test12= 3.35D-13 1.01D-09 XBig12= 1.58D-13 9.62D-09. 3 vectors produced by pass 93 Test12= 3.35D-13 1.01D-09 XBig12= 1.66D-13 1.10D-08. 3 vectors produced by pass 94 Test12= 3.35D-13 1.01D-09 XBig12= 2.49D-13 1.18D-08. 3 vectors produced by pass 95 Test12= 3.35D-13 1.01D-09 XBig12= 1.81D-13 1.47D-08. 3 vectors produced by pass 96 Test12= 3.35D-13 1.01D-09 XBig12= 1.51D-13 1.19D-08. 3 vectors produced by pass 97 Test12= 3.35D-13 1.01D-09 XBig12= 8.42D-14 6.55D-09. 3 vectors produced by pass 98 Test12= 3.35D-13 1.01D-09 XBig12= 1.43D-13 1.08D-08. 3 vectors produced by pass 99 Test12= 3.35D-13 1.01D-09 XBig12= 1.87D-13 1.35D-08. 3 vectors produced by pass100 Test12= 3.35D-13 1.01D-09 XBig12= 1.41D-13 1.20D-08. 3 vectors produced by pass101 Test12= 3.35D-13 1.01D-09 XBig12= 7.36D-14 6.86D-09. 3 vectors produced by pass102 Test12= 3.35D-13 1.01D-09 XBig12= 1.78D-13 1.17D-08. 3 vectors produced by pass103 Test12= 3.35D-13 1.01D-09 XBig12= 8.63D-14 1.06D-08. 3 vectors produced by pass104 Test12= 3.35D-13 1.01D-09 XBig12= 1.22D-13 1.09D-08. 3 vectors produced by pass105 Test12= 3.35D-13 1.01D-09 XBig12= 1.10D-13 9.21D-09. 3 vectors produced by pass106 Test12= 3.35D-13 1.01D-09 XBig12= 1.42D-13 9.60D-09. 3 vectors produced by pass107 Test12= 3.35D-13 1.01D-09 XBig12= 4.12D-14 5.48D-09. 3 vectors produced by pass108 Test12= 3.35D-13 1.01D-09 XBig12= 7.16D-14 7.05D-09. 3 vectors produced by pass109 Test12= 3.35D-13 1.01D-09 XBig12= 1.51D-13 8.83D-09. 3 vectors produced by pass110 Test12= 3.35D-13 1.01D-09 XBig12= 7.79D-14 6.36D-09. 3 vectors produced by pass111 Test12= 3.35D-13 1.01D-09 XBig12= 5.78D-14 5.55D-09. 3 vectors produced by pass112 Test12= 3.35D-13 1.01D-09 XBig12= 1.40D-13 9.56D-09. 3 vectors produced by pass113 Test12= 3.35D-13 1.01D-09 XBig12= 1.57D-13 1.08D-08. 3 vectors produced by pass114 Test12= 3.35D-13 1.01D-09 XBig12= 2.56D-13 1.39D-08. 2 vectors produced by pass115 Test12= 3.35D-13 1.01D-09 XBig12= 4.80D-14 6.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 1158 with 99 vectors. Isotropic polarizability for W= 0.000000 535.36 Bohr**3. 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0.553497 1.274474 14 0.353107e+01 0.547906 1.261601 15 0.350552e+01 0.544752 1.254338 16 0.347739e+01 0.541254 1.246283 17 0.313100e+01 0.495682 1.141351 18 0.311260e+01 0.493124 1.135460 19 0.307981e+01 0.488524 1.124869 20 0.301303e+01 0.479004 1.102948 21 0.280445e+01 0.447848 1.031209 22 0.204032e+01 0.309699 0.713109 23 0.197198e+01 0.294903 0.679038 24 0.196788e+01 0.293999 0.676957 25 0.196445e+01 0.293241 0.675212 26 0.195860e+01 0.291946 0.672231 27 0.194243e+01 0.288345 0.663938 28 0.190174e+01 0.279152 0.642771 29 0.189733e+01 0.278142 0.640446 30 0.188210e+01 0.274643 0.632389 31 0.177500e+01 0.249199 0.573803 32 0.140378e+01 0.147300 0.339170 33 0.129564e+01 0.112483 0.259002 34 0.123637e+01 0.092149 0.212182 35 0.122671e+01 0.088741 0.204334 36 0.121031e+01 0.082897 0.190877 37 0.118265e+01 0.072858 0.167762 38 0.117564e+01 0.070274 0.161811 39 0.114949e+01 0.060506 0.139321 40 0.109885e+01 0.040938 0.094263 41 0.106968e+01 0.029253 0.067357 42 0.106933e+01 0.029112 0.067032 43 0.106219e+01 0.026202 0.060333 44 0.105797e+01 0.024473 0.056350 45 0.105770e+01 0.024361 0.056093 0.200000e+01 0.301030 0.693147 0.244760e+10 9.388740 21.618374 0.171444e+09 8.234122 18.959766 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7430 0.7306 0.2243 2.8475 -435.8425 -415.9600 -416.4047 3.0310 -0.1301 -0.3669 -13.1067 6.7757 6.3310 3.0310 -0.1301 -0.3669 -243.1242 -13.9167 4.8355 10.8956 11.0200 12.8909 2.6585 -3.8775 1.9963 -1.9864 -17318.0838 -10594.5476 -10409.1374 -43.1004 109.8291 -53.4565 7.3858 30.0041 4.0817 -4335.5717 -4372.1014 -3502.8127 -8.4050 10.9386 -12.9999 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -3704.0462556 0.75813 0. 0.750046 2.659E-9 3.556E-6 0.1486842 0.1811839 -3703.8650716 -3703.8641274 -3703.9740441 -9.4146457,4.7511792,4.6634665,2.970356,1.0454323,0.1072857 C01 [X(C4H6B11I11)] 1.0659621 -0.344488 0.0115531 -0.0608675 -0.2690232 -0.0683751 -0.2762256 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