Gaussian 16 GINC-PAUL10 MR11XIBY Title AS64L-G16RevC.02 21-Oct-2025 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 38 38 248 248 1229 (5D, 7F) def2TZVPP 108 108 C1[X(C7H8B12Br11)] C1[X(C7H8B12Br11)] RB3LYP def2TZVPP FOpt # opt freq=noraman b3lyp/def2tzvpp pop=npa empiricaldispersion=gd3bj scf=(maxconventionalcycles=150,xqc) 1092.7509000000002 -1 1 AuxInfo=1/0/N:34,30,32,28,29,24,27,2,1,8,12,3,7,9,5,10,6,11,4,13,19,23,14,18,20,16,21,17,22,15;38/E:(2,3)(4,5)(9,10,11,12,13)(14,15,16,17,18)(20,21,22,23,24)(25,26,27,28,29);/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.6,19.6;/rA:38nB6B6B6B6B6B6B6B6B6B6B6B6BrBrBrBrBrBrBrBrBrBrBrCHHC3C3C3C3HC3HC3HHHH0/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2;s24;s24;s24;s27;s27;s28;s28;s29;s29;s30s32;s30;s32;s34;;/rC:.7892,1.4367,-.1721;1.2334,.0013,-1.1577;.7875,-1.4371,-.1772;-1.3829,-.0013,1.0959;-.9853,1.4432,.1272;-1.679,.002,-.6527;-.3225,-.8669,-1.3969;1.4825,-.0019,.6131;.1371,.8912,1.3945;.1362,-.8966,1.3913;-.9869,-1.4427,.1219;-.3217,.8723,-1.3939;1.8335,3.3308,-.4063;1.8296,-3.3316,-.4188;-3.0238,-.0032,2.5093;-2.1116,3.2942,.2409;-3.6715,.0047,-1.5219;-.6713,-1.8545,-3.3409;3.4653,-.0049,1.4921;.4297,2.0438,3.2051;.4274,-2.0564,3.1975;-2.1153,-3.2929,.2288;-.6692,1.8678,-3.334;2.3176,.0026,-2.3511;2.1015,.8736,-2.9716;2.1019,-.8675,-2.9729;3.7964,.0025,-2.0592;4.5063,1.1973,-1.942;4.5061,-1.1927,-1.944;5.8661,1.2002,-1.6646;3.9803,2.1345,-2.0421;5.8659,-1.1963,-1.6666;3.9802,-2.1297,-2.0462;6.5529,.0018,-1.5138;6.3873,2.1429,-1.5575;6.3869,-2.1393,-1.5609;7.611,.0015,-1.2863;-.7699,.0067,-3.8298; /software/all/Gaussian/g16.C02/bin/g16 /software/all/Gaussian/g16.C02/bin/l1.exe "/work/mr11xiby-G16-17316603/Gau-1996805.inp" -scrdir="/work/mr11xiby-G16-17316603/" Mem=217600MB CPU=0-8,18-26,36-53,64-67,76-125 Chk=/home/sc.uni-leipzig.de/mr11xiby/g16/chk/B12Br11_Toluol_ins_Pos1_Me.chk # opt freq=noraman b3lyp/def2tzvpp pop=npa empiricaldispersion=gd3bj s 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,8=3,13=1,38=5,85=150/2,8 6/7=2,8=2,9=2,10=2,28=1,40=-1/1,7 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,85=150/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1,40=-1/1,7 99/9=1/99 Title Add virtual bond connecting atoms H38 and Br18 Dist= 3.64D+00. Add virtual bond connecting atoms H38 and Br23 Dist= 3.64D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 18 23 24 24 24 27 27 28 28 29 29 30 30 32 32 34 2 5 8 9 12 13 3 7 8 12 24 7 8 10 11 14 5 6 9 10 11 15 6 9 12 16 7 11 12 17 11 12 18 9 10 19 10 20 11 21 22 23 38 38 25 26 27 28 29 30 31 32 33 34 35 34 36 37 1.797 1.7996 1.7796 1.7824 1.7451 2.1756 1.797 1.7978 1.7882 1.798 1.6124 1.745 1.7797 1.7823 1.7995 2.1757 1.7841 1.7735 1.7877 1.7879 1.7841 2.1657 1.7794 1.7806 1.755 2.1697 1.7745 1.7794 1.7745 2.1738 1.755 1.7392 2.2082 1.794 1.7941 2.1688 1.7878 2.1662 1.7808 2.1661 2.1697 2.208 1.9268 1.9286 1.091 1.091 1.5073 1.3948 1.3948 1.3878 1.0794 1.3878 1.0794 1.3895 1.0825 1.3895 1.0825 1.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 2 2 2 5 5 8 8 9 9 12 1 1 1 3 3 7 7 8 8 12 2 2 2 7 7 7 8 8 10 11 5 5 5 6 6 6 9 9 10 11 1 1 1 4 4 6 6 9 9 12 4 4 4 5 5 5 7 11 11 12 2 2 2 3 3 3 6 11 11 12 1 1 1 2 2 2 3 3 9 10 1 1 1 4 4 5 5 5 8 10 3 3 3 4 4 8 8 9 9 11 3 3 3 4 4 6 6 7 7 10 1 1 1 2 2 2 5 5 6 7 7 12 2 2 2 25 25 26 24 24 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 18 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 12 12 12 12 12 12 12 12 12 12 18 23 24 24 24 24 24 24 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 38 5 9 13 8 13 12 13 12 13 13 3 7 24 12 24 8 24 12 24 24 10 11 14 8 10 14 11 14 14 14 10 11 15 9 10 15 11 15 15 15 4 6 16 12 16 9 16 12 16 16 7 12 17 7 11 17 17 12 17 17 6 11 18 6 12 18 18 12 18 18 3 10 19 9 10 19 9 19 19 19 4 10 20 8 20 8 10 20 20 20 4 9 21 8 21 11 21 11 21 21 4 6 22 7 22 10 22 10 22 22 6 7 23 5 6 23 7 23 23 23 38 38 25 26 27 26 27 27 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 23 109.7484 109.1503 121.1795 108.2855 119.2156 107.1866 124.3517 106.4696 122.457 120.7826 106.1887 104.1679 124.8588 104.1712 124.8434 104.5645 118.9393 104.5649 129.7367 118.9446 109.1521 109.747 121.1716 107.1738 106.4731 120.775 108.2867 124.3639 122.4665 119.2137 107.8092 107.9535 121.5945 107.8021 107.8009 121.1296 107.8089 122.3847 122.3766 121.5823 107.8839 107.9729 121.5799 106.9475 123.132 107.8531 120.7664 106.1224 123.6682 121.2803 106.5561 106.5605 123.1781 106.4035 108.3716 122.1099 122.2487 106.413 122.1089 122.2401 111.6741 111.7752 118.024 110.6806 108.9839 124.7256 117.8701 109.0749 123.7345 116.6692 107.6877 107.586 122.4177 109.0236 109.0219 121.9172 107.578 122.4056 120.6456 120.6343 108.482 107.7371 121.4898 108.4422 121.3409 108.4834 107.9647 121.0035 121.8466 122.254 108.4777 107.7381 121.4877 108.4335 121.3399 108.4816 121.8592 107.9542 122.2664 120.9958 107.8823 107.9761 121.5759 106.9409 123.1363 107.856 120.7673 106.1123 121.287 123.6674 110.6744 108.9597 124.7169 111.7617 111.6596 118.0299 109.0638 123.736 117.8877 116.6956 78.4301 78.4078 106.7622 106.7544 121.09 105.8627 107.7297 107.7155 121.0328 121.0147 117.9159 121.149 119.2114 119.6174 121.1528 119.2163 119.6094 120.2758 119.5611 120.1609 120.2719 119.5621 120.1636 119.1732 120.4118 120.4139 149.7905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 5 5 5 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 5 5 5 12 12 12 13 13 13 2 2 2 12 12 12 13 13 13 8 8 8 9 9 9 13 13 13 1 1 1 12 12 12 24 24 24 1 1 1 8 8 8 24 24 24 7 7 7 12 12 12 24 24 24 3 3 3 8 8 8 24 24 24 1 1 1 3 3 3 7 7 7 8 8 8 12 12 12 8 8 8 10 10 10 14 14 14 7 7 7 11 11 11 14 14 14 2 2 2 7 7 7 14 14 14 2 2 2 8 8 8 14 14 14 10 10 10 11 11 11 15 15 15 9 9 9 10 10 10 15 15 15 6 6 6 11 11 11 15 15 15 5 5 5 6 6 6 15 15 15 5 5 5 9 9 9 15 15 15 1 1 1 9 9 9 16 16 16 6 6 6 12 12 12 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 5 5 5 17 17 17 5 5 5 12 12 12 17 17 17 4 4 4 11 11 11 17 17 17 2 2 2 12 12 12 18 18 18 3 3 3 11 11 11 18 18 18 2 3 6 11 12 2 2 2 3 3 3 19 19 19 1 1 1 2 2 2 19 19 19 1 1 1 5 5 5 20 20 20 8 8 8 9 9 9 21 21 21 1 2 5 6 7 7 12 2 2 25 25 26 26 24 24 29 29 24 24 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 18 23 24 24 24 24 24 24 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 23 23 23 23 23 38 38 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 3 7 24 3 7 24 3 7 24 4 6 16 4 6 16 4 6 16 3 10 19 3 10 19 3 10 19 4 10 20 4 10 20 4 10 20 6 7 23 6 7 23 6 7 23 10 11 14 10 11 14 10 11 14 6 11 18 6 11 18 6 11 18 9 10 19 9 10 19 9 10 19 5 6 23 5 6 23 5 6 23 25 26 27 25 26 27 25 26 27 25 26 27 25 26 27 6 12 18 6 12 18 6 12 18 1 9 19 1 9 19 1 9 19 4 9 21 4 9 21 4 9 21 4 6 22 4 6 22 4 6 22 1 12 16 1 12 16 1 12 16 7 12 17 7 12 17 7 12 17 1 8 20 1 8 20 1 8 20 3 8 21 3 8 21 3 8 21 3 7 22 3 7 22 3 7 22 7 11 17 7 11 17 7 11 17 8 10 20 8 10 20 8 10 20 2 7 23 2 7 23 2 7 23 2 3 18 2 3 18 2 3 18 3 10 22 3 10 22 3 10 22 1 2 23 1 2 23 1 2 23 4 10 22 4 10 22 4 10 22 1 5 23 1 5 23 1 5 23 38 38 38 38 38 4 5 20 4 5 20 4 5 20 4 11 21 4 11 21 4 11 21 3 11 21 3 11 21 3 11 21 6 7 22 6 7 22 6 7 22 38 38 38 38 38 23 18 28 29 28 29 28 29 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 -61.8286 -1.4678 140.1635 1.7982 62.1589 -156.2097 152.7443 -146.8949 -5.2635 63.6484 0.5691 -145.5994 -0.1867 -63.266 150.5655 -150.1482 146.7725 0.604 63.4999 0.3903 -146.1733 0.8952 -62.2144 151.222 -148.4515 148.4389 1.8752 -64.6088 -1.1289 147.4106 -0.2459 63.234 -148.2265 144.8894 -151.6307 -3.0912 64.3388 -0.5612 -145.2407 0.8459 -64.0541 151.2664 -144.9982 150.1018 5.4223 -1.803 61.8319 -152.7588 -62.1651 1.4698 146.8791 156.2092 -140.1559 5.2534 1.8928 -63.8394 143.2795 63.5384 -2.1937 -155.0749 -142.5149 151.7529 -1.1282 -61.7797 1.8304 150.0125 -1.8155 61.7946 -150.0233 148.2091 -148.1808 0.0013 63.8338 -1.8917 -143.2968 2.1832 -63.5423 155.0526 -151.7733 142.5011 1.096 -46.6294 -159.5089 76.9444 159.3591 46.4797 -77.0671 89.9214 -22.958 -146.5048 -123.6376 123.483 -0.0638 22.817 -90.0624 146.3908 -64.3552 0.5541 145.2355 -0.8636 64.0456 -151.273 144.9923 -150.0985 -5.4171 -0.8925 62.2226 -151.2236 -63.4965 -0.3814 146.1724 148.4356 -148.4493 -1.8955 64.6106 1.1413 -147.4214 0.2561 -63.2132 148.2241 -144.8839 151.6468 3.0841 -63.6526 -0.5732 145.5962 0.1789 63.2583 -150.5723 150.1638 -146.7568 -0.5874 -0.0915 61.818 -150.2867 -63.2715 -1.362 146.5333 148.9893 -149.1012 -1.2059 62.4192 0.9252 -148.3228 -0.9363 -62.4303 148.3216 -149.2496 149.2564 0.0084 -0.432 -63.7101 147.6054 62.9461 -0.3321 -149.0165 -148.2794 148.4425 -0.242 -62.9484 0.3339 149.0271 0.4327 63.715 -147.5918 148.265 -148.4527 0.2406 63.2747 1.3701 -146.5341 0.0951 -61.8094 150.2864 -148.9814 149.1141 1.2099 0.6021 62.8952 -146.6889 -62.4925 -0.1994 150.2165 147.0985 -150.6085 -0.1925 63.7731 0.1246 -148.0201 0.4687 -63.1798 148.6756 -146.879 149.4725 1.3278 -64.7554 0.8391 144.1942 -1.6763 63.9182 -152.7266 146.6276 -147.7779 -4.4227 -64.7441 1.1332 153.8041 -1.5894 64.2878 -143.0412 145.6454 -148.4773 4.1936 -62.893 0.1975 150.6117 -0.5977 62.4928 -147.093 146.6907 -150.2188 0.1955 -1.115 64.7465 -153.7882 -64.2757 1.5859 143.0511 148.4889 -145.6495 -4.1842 64.7569 1.6779 -146.6183 -0.861 -63.9399 147.7639 -144.1812 152.7398 4.4436 0.0044 -65.8809 147.8688 65.8991 0.0138 -146.2365 -147.8737 146.241 -0.0093 -70.1133 -142.6179 68.8887 140.4854 -0.335 64.5021 0.8821 -147.0034 0.442 -63.1781 148.9364 -146.8155 149.5644 1.6789 -0.4486 63.1658 -148.9468 -64.5112 -0.8967 146.9906 146.8277 -149.5578 -1.6705 -0.0076 -64.0944 148.2573 64.0837 -0.0031 -147.6513 -148.2547 147.6585 0.0103 -63.7639 -0.4606 146.8821 -0.1196 63.1837 -149.4736 148.0197 -148.677 -1.3343 142.6111 70.1183 -140.4978 -68.8906 0.3469 1.1671 -1.1711 -91.1349 91.1151 31.9824 -145.7676 145.7718 -31.9781 179.5724 1.2914 -2.6098 179.1091 -179.5687 -1.2628 2.6131 -179.081 0.7952 -178.6579 179.0694 -0.3838 -0.8017 178.6436 -179.1011 0.3443 1.0838 -179.3035 -179.4663 0.1464 -1.0806 179.3067 179.4774 -0.1353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 1409 A 1229 A 2359 1409 12694.1942188591 38 1.00e+00 60 F Berny optimization. local minimum Step number 10 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00301 0.00946 0.01720 0.02157 0.02210 0.02213 0.02227 0.02229 0.02237 0.02239 0.02241 0.02321 0.02886 0.03081 0.03195 0.03243 0.03292 0.03524 0.03596 0.03751 0.03924 0.03936 0.04107 0.04216 0.04222 0.04259 0.04363 0.04451 0.04491 0.04512 0.04525 0.04655 0.04671 0.04716 0.04753 0.04802 0.04902 0.04936 0.05149 0.05279 0.05493 0.05610 0.05752 0.06129 0.06275 0.06552 0.06929 0.07650 0.09074 0.09371 0.09437 0.09462 0.09524 0.09557 0.09559 0.09621 0.09631 0.09637 0.09886 0.10142 0.10254 0.10297 0.10334 0.10660 0.10683 0.10910 0.11546 0.11940 0.13009 0.13252 0.14194 0.14269 0.14614 0.14757 0.14765 0.14810 0.14869 0.15071 0.15167 0.15355 0.15972 0.15998 0.16000 0.16000 0.16006 0.16074 0.20301 0.22005 0.22018 0.22711 0.23505 0.29425 0.30453 0.33610 0.34697 0.34705 0.35699 0.35699 0.35718 0.36497 0.36558 0.42766 0.42777 0.46731 0.47031 0.47478 0.47730 -4.28106379e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 3.38707 3.40485 3.36723 3.36989 3.28864 3.70190 3.38717 3.38115 3.36842 3.38133 3.03825 3.28849 3.36718 3.36984 3.40488 3.70194 3.37644 3.33912 3.37641 3.37645 3.37638 3.68195 3.36169 3.36321 3.30787 3.68770 3.35030 3.36179 3.35049 3.69554 3.30770 3.27004 3.80307 3.38781 3.38784 3.68801 3.38172 3.68213 3.36318 3.68213 3.68773 3.80271 3.26811 3.27199 2.06228 2.06228 2.84772 2.63515 2.63515 2.62304 2.04110 2.62304 2.04109 2.62601 2.04560 2.62601 2.04560 2.04526 1.91170 1.89827 2.11659 1.88758 2.08445 1.86450 2.17013 1.85067 2.14201 2.11411 1.86521 1.82229 2.17117 1.82239 2.17106 1.82746 2.08274 1.82758 2.25335 2.08269 1.89829 1.91168 2.11654 1.86438 1.85058 2.11409 1.88758 2.17024 2.14211 2.08441 1.88261 1.88634 2.12145 1.88112 1.88115 2.11465 1.88260 2.13537 2.13534 2.12141 1.88199 1.88471 2.11987 1.85991 2.15244 1.87733 2.11118 1.84574 2.15968 2.12192 1.85774 1.85786 2.16232 1.85368 1.89842 2.13271 2.12650 1.85378 2.13261 2.12644 1.95197 1.95599 2.04638 1.93869 1.90731 2.21320 2.03195 1.90928 2.18902 1.98553 1.88124 1.87989 2.13752 1.89857 1.89860 2.14077 1.87988 2.13752 2.09857 2.09856 1.89631 1.88131 2.11929 1.89267 2.11830 1.89623 1.88585 2.11293 2.12326 2.13186 1.89630 1.88127 2.11928 1.89264 2.11833 1.89622 2.12328 1.88581 2.13191 2.11292 1.88199 1.88470 2.11982 1.85980 2.15254 1.87734 2.11117 1.84564 2.12193 2.15975 1.93850 1.90702 2.21326 1.95580 1.95181 2.04645 1.90899 2.18914 2.03211 1.98579 1.40663 1.40630 1.87398 1.87409 2.07673 1.85207 1.88756 1.88762 2.11067 2.11072 2.06170 2.11248 2.08062 2.08965 2.11248 2.08062 2.08965 2.09913 2.08737 2.09663 2.09913 2.08737 2.09663 2.08099 2.10110 2.10110 2.64024 -1.07956 -0.02271 2.45711 0.02693 1.08379 -2.71958 2.66186 -2.56447 -0.08465 1.10513 0.00960 -2.54522 -0.00459 -1.10013 2.62824 -2.62360 2.56405 0.00924 1.11197 0.00939 -2.54021 0.02342 -1.07916 2.65442 -2.58407 2.59653 0.04693 -1.12450 -0.01685 2.57173 -0.00680 1.10085 -2.59376 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-0.00031 -0.00018 -0.00018 -0.00010 -0.00004 -0.00003 0.00004 0.00007 0.00008 0.00015 0.00004 0.00003 -0.00004 0.00017 0.00017 0.00010 -0.00007 -0.00007 -0.00015 0.00000 -0.00008 0.00002 0.00008 -0.00000 0.00010 -0.00002 -0.00010 -0.00000 -0.00003 -0.00007 -0.00007 0.00005 0.00001 0.00001 0.00001 -0.00003 -0.00004 0.00040 0.00030 0.00036 0.00025 0.00030 0.00113 -0.00113 -0.00022 -0.00034 -0.00017 -0.00029 -0.00008 -0.00020 -0.00009 -0.00009 0.00002 0.00003 0.00010 0.00005 -0.00002 -0.00006 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00004 -0.00004 0.00002 -0.00003 0.00004 0.00004 -0.00002 0.00004 -0.00003 3.38687 3.40503 3.36734 3.36993 3.28879 3.70190 3.38693 3.38050 3.36830 3.38069 3.03844 3.28864 3.36728 3.36989 3.40507 3.70192 3.37623 3.33899 3.37619 3.37622 3.37617 3.68204 3.36143 3.36323 3.30782 3.68775 3.35009 3.36153 3.35029 3.69564 3.30766 3.26962 3.80335 3.38778 3.38781 3.68789 3.38135 3.68221 3.36319 3.68221 3.68777 3.80299 3.26810 3.27184 2.06227 2.06228 2.84768 2.63516 2.63516 2.62303 2.04110 2.62303 2.04110 2.62601 2.04559 2.62601 2.04559 2.04526 1.91138 1.89804 2.11697 1.88752 2.08441 1.86438 2.17017 1.85052 2.14196 2.11428 1.86550 1.82260 2.17095 1.82270 2.17078 1.82775 2.08280 1.82786 2.25291 2.08277 1.89806 1.91137 2.11691 1.86428 1.85042 2.11427 1.88752 2.17026 2.14206 2.08440 1.88265 1.88634 2.12142 1.88114 1.88116 2.11466 1.88264 2.13536 2.13533 2.12139 1.88200 1.88476 2.11978 1.85989 2.15245 1.87730 2.11122 1.84567 2.15968 2.12198 1.85775 1.85787 2.16232 1.85369 1.89846 2.13267 2.12651 1.85379 2.13257 2.12646 1.95192 1.95595 2.04651 1.93874 1.90740 2.21311 2.03193 1.90930 2.18893 1.98556 1.88128 1.87982 2.13754 1.89833 1.89835 2.14112 1.87981 2.13753 2.09855 2.09854 1.89638 1.88140 2.11918 1.89276 2.11826 1.89629 1.88585 2.11284 2.12327 2.13191 1.89637 1.88136 2.11917 1.89273 2.11828 1.89629 2.12328 1.88582 2.13196 2.11283 1.88200 1.88474 2.11974 1.85978 2.15255 1.87731 2.11121 1.84558 2.12198 2.15975 1.93854 1.90711 2.21318 1.95576 1.95175 2.04660 1.90901 2.18905 2.03208 1.98582 1.40650 1.40617 1.87403 1.87405 2.07663 1.85212 1.88763 1.88760 2.11070 2.11071 2.06168 2.11249 2.08061 2.08965 2.11249 2.08061 2.08965 2.09913 2.08737 2.09663 2.09913 2.08737 2.09663 2.08099 2.10110 2.10110 2.64043 -1.07976 -0.02260 2.45746 0.02657 1.08373 -2.71939 2.66164 -2.56438 -0.08432 1.10512 0.00954 -2.54532 -0.00450 -1.10008 2.62825 -2.62343 2.56418 0.00932 1.11189 0.00931 -2.54017 0.02345 -1.07913 2.65458 -2.58427 2.59634 0.04687 -1.12433 -0.01663 2.57204 -0.00693 1.10077 -2.59375 2.53254 -2.64294 -0.05427 1.12351 -0.01457 -2.50448 0.01997 -1.11811 2.67516 -2.53121 2.61389 0.12398 -0.02657 1.07976 -2.66179 -1.08378 0.02254 2.56418 2.71944 -2.45742 0.08422 0.02840 -1.12280 2.44074 1.11053 -0.04068 -2.76032 -2.49256 2.63942 -0.08022 -1.07873 0.03157 2.61801 -0.03151 1.07879 -2.61795 2.58656 -2.58633 0.00012 1.12271 -0.02829 -2.44077 0.04059 -1.11041 2.76029 -2.63967 2.49252 0.08003 -0.81007 -2.79534 1.33889 2.79472 0.80945 -1.33950 1.58039 -0.40488 -2.55383 -2.14934 2.14857 -0.00038 0.40434 -1.58092 2.55331 -1.12357 0.01474 2.50452 -0.02004 1.11828 -2.67513 2.53118 -2.61370 -0.12392 -0.02351 1.07908 -2.65465 -1.11189 -0.00930 2.54016 2.58414 -2.59646 -0.04700 1.12429 0.01662 -2.57206 0.00697 -1.10071 2.59380 -2.53248 2.64302 0.05435 -1.10512 -0.00954 2.54520 0.00450 1.10007 -2.62837 2.62359 -2.56403 -0.00929 -0.00209 1.07430 -2.62311 -1.10429 -0.02790 2.55788 2.59921 -2.60759 -0.02182 1.08752 0.01996 -2.58790 -0.02000 -1.08755 2.58777 -2.60783 2.60780 -0.00006 -0.00834 -1.11517 2.57883 1.09898 -0.00786 -2.59704 -2.58819 2.58816 -0.00102 -1.09894 0.00787 2.59708 0.00834 1.11515 -2.57883 2.58819 -2.58819 0.00102 1.10429 0.02796 -2.55780 0.00208 -1.07425 2.62318 -2.59919 2.60766 0.02191 0.00794 1.09305 -2.54593 -1.09237 -0.00726 2.63694 2.56624 -2.63184 0.01237 1.11523 0.00445 -2.58156 0.01189 -1.09888 2.59830 -2.56120 2.61121 0.02520 -1.13033 0.01730 2.47433 -0.03308 1.11456 -2.71161 2.55520 -2.58035 -0.12333 -1.12864 0.02532 2.73565 -0.02312 1.13085 -2.44201 2.53331 -2.59591 0.11442 -1.09304 0.00726 2.63198 -0.00787 1.09243 -2.56603 2.54590 -2.63698 -0.01226 -0.02526 1.12852 -2.73566 -1.13078 0.02300 2.44200 2.59609 -2.53331 -0.11431 1.13040 0.03316 -2.55511 -0.01746 -1.11471 2.58021 -2.47429 2.71165 0.12338 -0.00011 -1.15763 2.58208 1.15762 0.00010 -2.54337 -2.58223 2.54343 -0.00004 -1.20355 -2.47471 1.17567 2.42248 -0.00906 1.12634 0.01289 -2.56955 0.01064 -1.10282 2.59792 -2.55453 2.61520 0.03275 -0.01065 1.10278 -2.59797 -1.12633 -0.01290 2.56954 2.55454 -2.61522 -0.03278 0.00001 -1.12075 2.58377 1.12075 -0.00001 -2.57867 -2.58377 2.57866 -0.00001 -1.11519 -0.01193 2.56112 -0.00444 1.09882 -2.61132 2.58159 -2.59834 -0.02529 2.47472 1.20359 -2.42246 -1.17564 0.00910 0.03351 -0.03354 -1.57801 1.57829 0.56423 -2.56265 2.56293 -0.56396 3.12597 0.01641 -0.02993 -3.13949 -3.12598 -0.01641 0.02992 3.13949 0.00924 -3.12132 3.11864 -0.01193 -0.00923 3.12132 -3.11863 0.01192 0.01215 -3.13000 -3.14053 0.00050 -0.01216 3.12999 3.14054 -0.00050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.001649 0.000301 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.094035e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 18 23 24 24 24 27 27 28 28 29 29 30 30 32 32 34 2 5 8 9 12 13 3 7 8 12 24 7 8 10 11 14 5 6 9 10 11 15 6 9 12 16 7 11 12 17 11 12 18 9 10 19 10 20 11 21 22 23 38 38 25 26 27 28 29 30 31 32 33 34 35 34 36 37 1.7924 1.8018 1.7819 1.7833 1.7403 1.959 1.7924 1.7892 1.7825 1.7893 1.6078 1.7402 1.7818 1.7832 1.8018 1.959 1.7867 1.767 1.7867 1.7867 1.7867 1.9484 1.7789 1.7797 1.7504 1.9514 1.7729 1.779 1.773 1.9556 1.7504 1.7304 2.0125 1.7928 1.7928 1.9516 1.7895 1.9485 1.7797 1.9485 1.9515 2.0123 1.7294 1.7315 1.0913 1.0913 1.507 1.3945 1.3945 1.3881 1.0801 1.3881 1.0801 1.3896 1.0825 1.3896 1.0825 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 2 2 2 5 5 8 8 9 9 12 1 1 1 3 3 7 7 8 8 12 2 2 2 7 7 7 8 8 10 11 5 5 5 6 6 6 9 9 10 11 1 1 1 4 4 6 6 9 9 12 4 4 4 5 5 5 7 11 11 12 2 2 2 3 3 3 6 11 11 12 1 1 1 2 2 2 3 3 9 10 1 1 1 4 4 5 5 5 8 10 3 3 3 4 4 8 8 9 9 11 3 3 3 4 4 6 6 7 7 10 1 1 1 2 2 2 5 5 6 7 7 12 2 2 2 25 25 26 24 24 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 18 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 12 12 12 12 12 12 12 12 12 12 18 23 24 24 24 24 24 24 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 38 5 9 13 8 13 12 13 12 13 13 3 7 24 12 24 8 24 12 24 24 10 11 14 8 10 14 11 14 14 14 10 11 15 9 10 15 11 15 15 15 4 6 16 12 16 9 16 12 16 16 7 12 17 7 11 17 17 12 17 17 6 11 18 6 12 18 18 12 18 18 3 10 19 9 10 19 9 19 19 19 4 10 20 8 20 8 10 20 20 20 4 9 21 8 21 11 21 11 21 21 4 6 22 7 22 10 22 10 22 22 6 7 23 5 6 23 7 23 23 23 38 38 25 26 27 26 27 27 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 23 109.5322 108.7631 121.2714 108.1503 119.43 106.8278 124.3395 106.0356 122.7282 121.1295 106.8685 104.4097 124.3987 104.4154 124.3927 104.7056 119.3324 104.7125 129.1072 119.3291 108.764 109.5312 121.269 106.8213 106.0302 121.1285 108.1505 124.3456 122.7337 119.4281 107.8658 108.0791 121.5499 107.7803 107.7817 121.1605 107.8651 122.3478 122.3461 121.5479 107.8301 107.9859 121.4593 106.565 123.3255 107.5629 120.9616 105.7531 123.7407 121.5773 106.4407 106.4476 123.892 106.2078 108.7714 122.1952 121.8395 106.2135 122.1893 121.8363 111.8399 112.0701 117.2488 111.0787 109.2809 126.807 116.422 109.3939 125.4214 113.7626 107.7871 107.71 122.4711 108.7802 108.7816 122.6572 107.709 122.4708 120.2392 120.2385 108.6503 107.7908 121.4265 108.442 121.3698 108.6459 108.0512 121.0622 121.6538 122.1464 108.6499 107.7889 121.4256 108.4403 121.3713 108.6455 121.6549 108.049 122.1493 121.0617 107.83 107.9851 121.4566 106.5587 123.3312 107.5637 120.9609 105.7476 121.5777 123.7446 111.0676 109.264 126.8106 112.0588 111.8304 117.2532 109.3769 125.4285 116.4314 113.7776 80.5942 80.5751 107.3711 107.3772 118.988 106.1157 108.1491 108.1526 120.9324 120.9355 118.1268 121.0361 119.2105 119.7281 121.036 119.2109 119.7279 120.2714 119.5974 120.1282 120.2715 119.5974 120.1281 119.2319 120.3841 120.384 151.2744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 5 5 5 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 5 5 5 12 12 12 13 13 13 2 2 2 12 12 12 13 13 13 8 8 8 9 9 9 13 13 13 1 1 1 12 12 12 24 24 24 1 1 1 8 8 8 24 24 24 7 7 7 12 12 12 24 24 24 3 3 3 8 8 8 24 24 24 1 1 1 3 3 3 7 7 7 8 8 8 12 12 12 8 8 8 10 10 10 14 14 14 7 7 7 11 11 11 14 14 14 2 2 2 7 7 7 14 14 14 2 2 2 8 8 8 14 14 14 10 10 10 11 11 11 15 15 15 9 9 9 10 10 10 15 15 15 6 6 6 11 11 11 15 15 15 5 5 5 6 6 6 15 15 15 5 5 5 9 9 9 15 15 15 1 1 1 9 9 9 16 16 16 6 6 6 12 12 12 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 5 5 5 17 17 17 5 5 5 12 12 12 17 17 17 4 4 4 11 11 11 17 17 17 2 2 2 12 12 12 18 18 18 3 3 3 11 11 11 18 18 18 2 3 6 11 12 2 2 2 3 3 3 19 19 19 1 1 1 2 2 2 19 19 19 1 1 1 5 5 5 20 20 20 8 8 8 9 9 9 21 21 21 1 2 5 6 7 7 12 2 2 25 25 26 26 24 24 29 29 24 24 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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23 2 7 23 2 3 18 2 3 18 2 3 18 3 10 22 3 10 22 3 10 22 1 2 23 1 2 23 1 2 23 4 10 22 4 10 22 4 10 22 1 5 23 1 5 23 1 5 23 38 38 38 38 38 4 5 20 4 5 20 4 5 20 4 11 21 4 11 21 4 11 21 3 11 21 3 11 21 3 11 21 6 7 22 6 7 22 6 7 22 38 38 38 38 38 23 18 28 29 28 29 28 29 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 -61.8542 -1.301 140.782 1.5431 62.0963 -155.8207 152.5136 -146.9332 -4.8503 63.3192 0.5498 -145.8304 -0.2631 -63.0325 150.5873 -150.3212 146.9094 0.5293 63.7112 0.5379 -145.5434 1.3419 -61.8314 152.0873 -148.0563 148.7704 2.6891 -64.4289 -0.9656 147.3492 -0.3894 63.0739 -148.6113 145.1111 -151.4255 -3.1107 64.369 -0.834 -143.4908 1.1357 -64.0673 153.2759 -145.0409 149.7561 7.0993 -1.5429 61.8538 -152.5226 -62.0998 1.297 146.9205 155.8226 -140.7806 4.8429 1.6338 -64.3294 139.8469 63.6242 -2.339 -158.1627 -142.8013 151.2355 -4.5881 -61.8091 1.8195 150.0057 -1.8171 61.8115 -150.0023 148.1902 -148.1812 0.005 64.3251 -1.6266 -139.8488 2.3349 -63.6169 158.161 -151.2463 142.8019 4.5798 -46.4139 -160.1579 76.7091 160.0955 46.3516 -76.7815 90.5297 -23.2143 -146.3473 -123.1626 123.0934 -0.0396 23.1552 -90.5888 146.2782 -64.3728 0.8435 143.4934 -1.1399 64.0764 -153.2737 145.0375 -149.7462 -7.0962 -1.3453 61.8286 -152.0909 -63.711 -0.5371 145.5435 148.0496 -148.7765 -2.696 64.4268 0.9651 -147.3506 0.3919 -63.0699 148.6145 -145.1067 151.4316 3.1159 -63.3188 -0.55 145.8236 0.2628 63.0316 -150.5948 150.3302 -146.9009 -0.5274 -0.1157 61.5554 -150.2966 -63.2618 -1.5907 146.5572 148.9278 -149.4011 -1.2532 62.3134 1.1428 -148.2747 -1.1451 -62.3157 148.2668 -149.4153 149.4141 -0.0035 -0.4821 -63.895 147.7612 62.9637 -0.4492 -148.793 -148.2949 148.2922 -0.0516 -62.9617 0.4498 148.7952 0.482 63.8935 -147.7611 148.2944 -148.2941 0.0513 63.262 1.5942 -146.5528 0.1155 -61.5522 150.3007 -148.9269 149.4054 1.2583 0.456 62.6235 -145.8706 -62.5883 -0.4208 151.0851 147.036 -150.7965 0.7094 63.8963 0.258 -147.912 0.6778 -62.9605 148.8695 -146.75 149.6117 1.4417 -64.7705 0.9864 141.7664 -1.899 63.858 -155.3621 146.4 -147.843 -7.0631 -64.6714 1.4452 156.744 -1.3296 64.7871 -139.9141 145.1448 -148.7386 6.5602 -62.6228 0.4205 150.8046 -0.4516 62.5917 -147.0242 145.8693 -151.0874 -0.7033 -1.4411 64.6641 -156.7445 -64.7831 1.3221 139.9135 148.7493 -145.1454 -6.5541 64.7741 1.903 -146.3951 -0.9961 -63.8673 147.8347 -141.7641 155.3648 7.0667 -0.006 -66.3228 147.9417 66.3229 0.0062 -145.7294 -147.9505 145.7327 -0.0028 -68.9397 -141.7678 67.3761 138.8184 -0.5014 64.5452 0.7485 -147.2186 0.6115 -63.1851 148.8477 -146.3681 149.8352 1.8681 -0.6124 63.1826 -148.8504 -64.5438 -0.7489 147.2182 146.3683 -149.8367 -1.8697 0.0003 -64.21 148.0376 64.2099 -0.0004 -147.7528 -148.0376 147.752 -0.0003 -63.8939 -0.6798 146.7455 -0.2573 62.9568 -149.6179 147.9139 -148.8721 -1.4468 141.7682 68.9433 -138.817 -67.374 0.5046 1.8553 -1.8567 -90.4004 90.449 32.3378 -146.8127 146.8499 -32.3007 179.11 0.9453 -1.7162 -179.8809 -179.1108 -0.9433 1.7154 179.8829 0.5294 -178.8379 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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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1092.7509000000002 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2.15496 2.16753 2.17402 2.17736 2.17902 2.19037 2.19252 2.20089 2.20806 2.21738 2.21933 2.22064 2.22873 2.23213 2.23562 2.24028 2.25113 2.25254 2.25941 2.25980 2.27124 2.27447 2.28167 2.29366 2.30369 2.30492 2.31373 2.32076 2.33155 2.34631 2.34638 2.36226 2.36518 2.36892 2.37265 2.37379 2.38936 2.39499 2.39941 2.39971 2.40745 2.41253 2.41600 2.42097 2.43138 2.43568 2.43841 2.44050 2.44685 2.45750 2.46117 2.46161 2.46445 2.46864 2.47091 2.47836 2.49041 2.49407 2.49877 2.50421 2.51294 2.51587 2.52326 2.52600 2.54277 2.54969 2.56252 2.56318 2.56598 2.57265 2.57487 2.58607 2.58917 2.59311 2.61050 2.62428 2.63013 2.64276 2.66994 2.67995 2.68274 2.68818 2.69461 2.70144 2.72536 2.73881 2.73915 2.74929 2.77053 2.77060 2.77526 2.79188 2.79579 2.80624 2.80909 2.81653 2.83531 2.84086 2.84361 2.85424 2.85788 2.86175 2.86391 2.87344 2.87389 2.88120 2.88364 2.88548 2.89403 2.89510 2.89927 2.90761 2.90862 2.91127 2.91446 2.91655 2.92254 2.92625 2.92798 2.93100 2.94038 2.94055 2.94513 2.95385 2.96455 2.96567 2.97864 2.98491 2.99300 2.99833 3.01344 3.01878 3.01954 3.03239 3.04209 3.04696 3.05192 3.05680 3.06547 3.07022 3.07054 3.07644 3.07981 3.08952 3.09255 3.09958 3.10526 3.10668 3.11412 3.12407 3.12613 3.12922 3.13243 3.14177 3.14362 3.14572 3.15198 3.15484 3.15741 3.15908 3.16509 3.17364 3.18206 3.18518 3.18663 3.19706 3.20523 3.20584 3.22647 3.22931 3.23248 3.24222 3.24339 3.25027 3.25538 3.26645 3.27320 3.29151 3.29388 3.29459 3.30776 3.30949 3.32317 3.33352 3.33848 3.35786 3.36359 3.37462 3.37591 3.39064 3.39284 3.39587 3.39919 3.40697 3.40841 3.41360 3.42052 3.42305 3.42765 3.43656 3.44574 3.45441 3.45587 3.47219 3.47639 3.48261 3.48516 3.48793 3.48908 3.50465 3.51022 3.51364 3.51382 3.52101 3.53591 3.54070 3.54348 3.54398 3.55910 3.56062 3.56358 3.56775 3.58210 3.58760 3.59600 3.60753 3.61508 3.61719 3.62609 3.63459 3.63988 3.65292 3.65429 3.65991 3.67354 3.68132 3.68194 3.68392 3.69369 3.71009 3.71270 3.72057 3.76065 3.76482 3.77967 3.78958 3.80881 3.81700 3.81849 3.82778 3.83541 3.84324 3.85464 3.85820 3.86338 3.87259 3.88418 3.88831 3.89393 3.89862 3.91166 3.91356 3.91367 3.92520 3.93969 3.95122 3.96336 3.97811 3.98460 3.98932 4.01178 4.02572 4.04267 4.04405 4.07165 4.08211 4.09704 4.10718 4.13360 4.14653 4.16464 4.19870 4.19969 4.22113 4.22350 4.22492 4.24265 4.25099 4.25342 4.25674 4.26173 4.26457 4.26516 4.26540 4.26910 4.27711 4.28009 4.28441 4.28604 4.29390 4.29920 4.30132 4.31417 4.31679 4.31860 4.32533 4.32695 4.33119 4.34248 4.34385 4.34965 4.35272 4.36375 4.37609 4.37757 4.37993 4.38281 4.38787 4.39698 4.40164 4.40484 4.42106 4.42619 4.42875 4.44393 4.44601 4.45104 4.47205 4.47705 4.48221 4.49125 4.49486 4.50155 4.50683 4.50732 4.51984 4.53082 4.54931 4.57059 4.57627 4.59024 4.60477 4.61042 4.62620 4.63687 4.65344 4.66249 4.66440 4.70962 4.71127 4.71482 4.71942 4.73436 4.73886 4.74621 4.75476 4.76523 4.78582 4.80889 4.81317 4.81744 4.82079 4.83091 4.83244 4.84114 4.85001 4.85835 4.87170 4.87776 4.89376 4.89537 4.90842 4.91939 4.93381 4.97785 4.99365 5.03066 5.08971 5.10234 5.12598 5.13878 5.20064 5.20980 5.25725 5.29295 5.33394 5.40026 5.42145 5.43993 5.45557 5.47436 5.50995 5.55452 5.61664 5.62818 5.69359 5.70774 5.81710 5.83856 5.88310 5.96460 6.15847 6.16761 6.29836 6.78294 7.90713 7.96028 7.97878 8.03405 8.04420 8.09660 8.11277 8.12402 8.14179 8.15174 8.19938 14.78459 14.78832 14.80535 14.80770 14.82413 14.87112 14.89402 14.92357 14.97401 15.02051 15.02124 15.50664 22.93814 23.23166 23.29715 23.34926 23.40495 23.77903 24.21045 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 B B B B B B B B B B B B Br Br Br Br Br Br Br Br Br Br Br C H H C C C C H C H C H H H H -0.113879 -0.231763 -0.113781 0.187976 0.091377 0.009692 -0.004183 0.337894 0.094388 0.094685 0.091482 -0.003753 -0.185279 -0.185290 -0.166522 -0.159494 -0.158805 0.034279 -0.164115 -0.163817 -0.163834 -0.159458 0.032989 -0.125426 0.088920 0.088787 -0.020194 -0.116965 -0.117017 -0.140723 0.101977 -0.140671 0.101959 -0.120915 0.103989 0.103982 0.101209 0.090297 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0472 -0.0061 7.4765 7.5495 -360.1911 -344.2710 -328.6728 0.0007 -4.2711 -0.0033 -15.8128 0.1073 15.7055 0.0007 -4.2711 -0.0033 -220.4777 -0.0307 40.3580 -45.8569 0.0651 -49.8421 -83.2528 0.0245 6.6682 0.0420 -12649.8440 -7046.5588 -6747.3207 0.6149 -485.7408 0.2332 -0.1328 -297.1395 0.0586 -3170.6045 -3370.7415 -2297.0503 0.3247 -75.2730 0.1297 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-28886.8886117 1.237E-9 3.569E-5 -10.359677,0.0797766,10.2799004,-0.0023643,6.3924025,-0.0026282 C01 [X(C7H8B12Br11)] -0.0172208 0.002665 -2.9701494 0.000074192 0.000061013 -0.000024329 -0.000209846 -0.000003646 0.000085745 0.000074059 -0.000061992 -0.000028297 0.000021865 -0.000000505 -0.000001177 -0.000022530 -0.000031211 0.000009645 0.000057484 0.000002083 0.000007390 0.000005521 0.000153031 -0.000014546 0.000073052 -0.000002601 0.000009596 -0.000010527 -0.000058700 -0.000022242 -0.000012895 0.000060402 -0.000025464 -0.000022997 0.000030259 0.000007836 0.000001766 -0.000155167 -0.000006311 -0.000007850 0.000022762 0.000014378 0.000010252 -0.000008090 0.000002591 -0.000008902 0.000000168 0.000008162 -0.000001116 0.000013029 0.000000376 -0.000014932 0.000000072 0.000006627 0.000000118 -0.000013576 -0.000014215 -0.000003341 -0.000000417 -0.000004194 0.000000465 0.000016486 0.000001416 0.000000251 -0.000016286 0.000002298 0.000000676 -0.000009424 0.000000045 -0.000004681 0.000008068 -0.000015904 0.000028794 0.000004273 -0.000011832 -0.000000905 0.000002696 0.000006966 -0.000000018 -0.000005360 0.000009264 -0.000013962 -0.000002156 -0.000005643 0.000010309 0.000003348 0.000001219 0.000001513 0.000001781 0.000004468 -0.000004363 -0.000000666 -0.000001406 0.000001966 -0.000004464 -0.000002357 -0.000002076 -0.000002318 -0.000000449 -0.000010196 -0.000007582 0.000003964 0.000000343 -0.000000505 -0.000006855 -0.000000706 -0.000000967 -0.000004115 -0.000000348 0.000001056 -0.000003877 0.000000494 -0.000000209 -0.000004724 -0.000010929 0.000005314 0.000015951 1092.7509000000002 AuxInfo=1/0/N:34,30,32,28,29,24,27,2,8,1,3,9,10,4,5,11,6,12,7,19,13,14,20,21,15,16,22,17,23,18,38/E:(2,3)(4,5)(10,11)(12,13)(15,16)(18,19)(21,22)(23,24)(26,27)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.6,19.6,29.2,30.2,31.2/rA:38nB6B6B6B6B6B6B6B6B6B6B6B6BrBrBrBrBrBr2BrBrBrBrBr2CHHC3C3C3C3HC3HC3HHHH2/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2;s24;s24;s24;s27;s27;s28;s28;s29;s29;s30s32;s30;s32;s34;s18s23;/rC:.8052,1.4396,-.2129;1.2242,.0014,-1.1972;.8038,-1.4396,-.2178;-1.3442,-.0012,1.0964;-.9655,1.4465,.1201;-1.673,.002,-.6397;-.3285,-.8626,-1.4066;1.5102,-.0017,.5622;.1796,.8923,1.3648;.1787,-.8972,1.3618;-.967,-1.4459,.1152;-.3277,.8678,-1.4038;1.7475,3.1411,-.4462;1.7442,-3.1414,-.4571;-2.7948,-.0027,2.3972;-1.9728,3.1136,.2392;-3.4709,.0041,-1.4091;-.6972,-1.6705,-3.2125;3.3009,-.004,1.3381;.4765,1.9262,2.9894;.4746,-1.9369,2.9829;-1.976,-3.1124,.2285;-.6954,1.6822,-3.2069;2.293,.0028,-2.3984;2.0844,.8759,-3.019;2.0843,-.8685,-3.0213;3.7632,.0023,-2.0677;4.4644,1.1982,-1.9171;4.4645,-1.194,-1.9211;5.8145,1.2004,-1.5946;3.938,2.1351,-2.0252;5.8146,-1.1971,-1.5986;3.9382,-2.1306,-2.0322;6.4964,.0014,-1.4261;6.3316,2.1425,-1.4648;6.3318,-2.1396,-1.4719;7.5465,.001,-1.1641;-.7968,.0056,-3.627; Gaussian 16 GINC-PAUL10 MR11XIBY Title AS64L-G16RevC.02 108 C1[X(C7H8B12Br11)] RB3LYP def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2TZVPP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1092.7509000000002 AuxInfo=1/0/N:34,30,32,28,29,24,27,2,8,1,3,9,10,4,5,11,6,12,7,19,13,14,20,21,15,16,22,17,23,18,38/E:(2,3)(4,5)(10,11)(12,13)(15,16)(18,19)(21,22)(23,24)(26,27)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.6,9.6,10.6,11.6,12.6,13.6,14.6,15.6,16.6,17.6,18.6,19.6,29.2,30.2,31.2/rA:38nB6B6B6B6B6B6B6B6B6B6B6B6BrBrBrBrBrBr2BrBrBrBrBr2CHHC3C3C3C3HC3HC3HHHH2/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2;s24;s24;s24;s27;s27;s28;s28;s29;s29;s30s32;s30;s32;s34;s18s23;/rC:.8052,1.4396,-.2129;1.2242,.0014,-1.1972;.8038,-1.4396,-.2178;-1.3442,-.0012,1.0964;-.9655,1.4465,.1201;-1.673,.002,-.6397;-.3285,-.8626,-1.4066;1.5102,-.0017,.5622;.1796,.8923,1.3648;.1787,-.8972,1.3618;-.967,-1.4459,.1152;-.3277,.8678,-1.4038;1.7475,3.1411,-.4462;1.7442,-3.1414,-.4571;-2.7948,-.0027,2.3972;-1.9728,3.1136,.2392;-3.4709,.0041,-1.4091;-.6972,-1.6705,-3.2125;3.3009,-.004,1.3381;.4765,1.9262,2.9894;.4746,-1.9369,2.9829;-1.976,-3.1124,.2285;-.6954,1.6822,-3.2069;2.293,.0028,-2.3984;2.0844,.8759,-3.019;2.0843,-.8685,-3.0213;3.7632,.0023,-2.0677;4.4644,1.1982,-1.9171;4.4645,-1.194,-1.9211;5.8145,1.2004,-1.5946;3.938,2.1351,-2.0252;5.8146,-1.1971,-1.5986;3.9382,-2.1306,-2.0322;6.4964,.0014,-1.4261;6.3316,2.1425,-1.4648;6.3318,-2.1396,-1.4719;7.5465,.001,-1.1641;-.7968,.0056,-3.627; Title Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 18 23 24 24 24 27 27 28 28 29 29 30 30 32 32 34 2 5 8 9 12 13 3 7 8 12 24 7 8 10 11 14 5 6 9 10 11 15 6 9 12 16 7 11 12 17 11 12 18 9 10 19 10 20 11 21 22 23 38 38 25 26 27 28 29 30 31 32 33 34 35 34 36 37 1.7924 1.8018 1.7819 1.7833 1.7403 1.959 1.7924 1.7892 1.7825 1.7893 1.6078 1.7402 1.7818 1.7832 1.8018 1.959 1.7867 1.767 1.7867 1.7867 1.7867 1.9484 1.7789 1.7797 1.7504 1.9514 1.7729 1.779 1.773 1.9556 1.7504 1.7304 2.0125 1.7928 1.7928 1.9516 1.7895 1.9485 1.7797 1.9485 1.9515 2.0123 1.7294 1.7315 1.0913 1.0913 1.507 1.3945 1.3945 1.3881 1.0801 1.3881 1.0801 1.3896 1.0825 1.3896 1.0825 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 2 2 2 5 5 8 8 9 9 12 1 1 1 3 3 7 7 8 8 12 2 2 2 7 7 7 8 8 10 11 5 5 5 6 6 6 9 9 10 11 1 1 1 4 4 6 6 9 9 12 4 4 4 5 5 5 7 11 11 12 2 2 2 3 3 3 6 11 11 12 1 1 1 2 2 2 3 3 9 10 1 1 1 4 4 5 5 5 8 10 3 3 3 4 4 8 8 9 9 11 3 3 3 4 4 6 6 7 7 10 1 1 1 2 2 2 5 5 6 7 7 12 2 2 2 25 25 26 24 24 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 18 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 12 12 12 12 12 12 12 12 12 12 18 23 24 24 24 24 24 24 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 38 5 9 13 8 13 12 13 12 13 13 3 7 24 12 24 8 24 12 24 24 10 11 14 8 10 14 11 14 14 14 10 11 15 9 10 15 11 15 15 15 4 6 16 12 16 9 16 12 16 16 7 12 17 7 11 17 17 12 17 17 6 11 18 6 12 18 18 12 18 18 3 10 19 9 10 19 9 19 19 19 4 10 20 8 20 8 10 20 20 20 4 9 21 8 21 11 21 11 21 21 4 6 22 7 22 10 22 10 22 22 6 7 23 5 6 23 7 23 23 23 38 38 25 26 27 26 27 27 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 23 109.5322 108.7631 121.2714 108.1503 119.43 106.8278 124.3395 106.0356 122.7282 121.1295 106.8685 104.4097 124.3987 104.4154 124.3927 104.7056 119.3324 104.7125 129.1072 119.3291 108.764 109.5312 121.269 106.8213 106.0302 121.1285 108.1505 124.3456 122.7337 119.4281 107.8658 108.0791 121.5499 107.7803 107.7817 121.1605 107.8651 122.3478 122.3461 121.5479 107.8301 107.9859 121.4593 106.565 123.3255 107.5629 120.9616 105.7531 123.7407 121.5773 106.4407 106.4476 123.892 106.2078 108.7714 122.1952 121.8395 106.2135 122.1893 121.8363 111.8399 112.0701 117.2488 111.0787 109.2809 126.807 116.422 109.3939 125.4214 113.7626 107.7871 107.71 122.4711 108.7802 108.7816 122.6572 107.709 122.4708 120.2392 120.2385 108.6503 107.7908 121.4265 108.442 121.3698 108.6459 108.0512 121.0622 121.6538 122.1464 108.6499 107.7889 121.4256 108.4403 121.3713 108.6455 121.6549 108.049 122.1493 121.0617 107.83 107.9851 121.4566 106.5587 123.3312 107.5637 120.9609 105.7476 121.5777 123.7446 111.0676 109.264 126.8106 112.0588 111.8304 117.2532 109.3769 125.4285 116.4314 113.7776 80.5942 80.5751 107.3711 107.3772 118.988 106.1157 108.1491 108.1526 120.9324 120.9355 118.1268 121.0361 119.2105 119.7281 121.036 119.2109 119.7279 120.2714 119.5974 120.1282 120.2715 119.5974 120.1281 119.2319 120.3841 120.384 151.2744 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 5 5 5 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 5 5 5 12 12 12 13 13 13 2 2 2 12 12 12 13 13 13 8 8 8 9 9 9 13 13 13 1 1 1 12 12 12 24 24 24 1 1 1 8 8 8 24 24 24 7 7 7 12 12 12 24 24 24 3 3 3 8 8 8 24 24 24 1 1 1 3 3 3 7 7 7 8 8 8 12 12 12 8 8 8 10 10 10 14 14 14 7 7 7 11 11 11 14 14 14 2 2 2 7 7 7 14 14 14 2 2 2 8 8 8 14 14 14 10 10 10 11 11 11 15 15 15 9 9 9 10 10 10 15 15 15 6 6 6 11 11 11 15 15 15 5 5 5 6 6 6 15 15 15 5 5 5 9 9 9 15 15 15 1 1 1 9 9 9 16 16 16 6 6 6 12 12 12 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 5 5 5 17 17 17 5 5 5 12 12 12 17 17 17 4 4 4 11 11 11 17 17 17 2 2 2 12 12 12 18 18 18 3 3 3 11 11 11 18 18 18 2 3 6 11 12 2 2 2 3 3 3 19 19 19 1 1 1 2 2 2 19 19 19 1 1 1 5 5 5 20 20 20 8 8 8 9 9 9 21 21 21 1 2 5 6 7 7 12 2 2 25 25 26 26 24 24 29 29 24 24 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 18 23 24 24 24 24 24 24 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 23 23 23 23 23 38 38 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 3 7 24 3 7 24 3 7 24 4 6 16 4 6 16 4 6 16 3 10 19 3 10 19 3 10 19 4 10 20 4 10 20 4 10 20 6 7 23 6 7 23 6 7 23 10 11 14 10 11 14 10 11 14 6 11 18 6 11 18 6 11 18 9 10 19 9 10 19 9 10 19 5 6 23 5 6 23 5 6 23 25 26 27 25 26 27 25 26 27 25 26 27 25 26 27 6 12 18 6 12 18 6 12 18 1 9 19 1 9 19 1 9 19 4 9 21 4 9 21 4 9 21 4 6 22 4 6 22 4 6 22 1 12 16 1 12 16 1 12 16 7 12 17 7 12 17 7 12 17 1 8 20 1 8 20 1 8 20 3 8 21 3 8 21 3 8 21 3 7 22 3 7 22 3 7 22 7 11 17 7 11 17 7 11 17 8 10 20 8 10 20 8 10 20 2 7 23 2 7 23 2 7 23 2 3 18 2 3 18 2 3 18 3 10 22 3 10 22 3 10 22 1 2 23 1 2 23 1 2 23 4 10 22 4 10 22 4 10 22 1 5 23 1 5 23 1 5 23 38 38 38 38 38 4 5 20 4 5 20 4 5 20 4 11 21 4 11 21 4 11 21 3 11 21 3 11 21 3 11 21 6 7 22 6 7 22 6 7 22 38 38 38 38 38 23 18 28 29 28 29 28 29 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 -61.8542 -1.301 140.782 1.5431 62.0963 -155.8207 152.5136 -146.9332 -4.8503 63.3192 0.5498 -145.8304 -0.2631 -63.0325 150.5873 -150.3212 146.9094 0.5293 63.7112 0.5379 -145.5434 1.3419 -61.8314 152.0873 -148.0563 148.7704 2.6891 -64.4289 -0.9656 147.3492 -0.3894 63.0739 -148.6113 145.1111 -151.4255 -3.1107 64.369 -0.834 -143.4908 1.1357 -64.0673 153.2759 -145.0409 149.7561 7.0993 -1.5429 61.8538 -152.5226 -62.0998 1.297 146.9205 155.8226 -140.7806 4.8429 1.6338 -64.3294 139.8469 63.6242 -2.339 -158.1627 -142.8013 151.2355 -4.5881 -61.8091 1.8195 150.0057 -1.8171 61.8115 -150.0023 148.1902 -148.1812 0.005 64.3251 -1.6266 -139.8488 2.3349 -63.6169 158.161 -151.2463 142.8019 4.5798 -46.4139 -160.1579 76.7091 160.0955 46.3516 -76.7815 90.5297 -23.2143 -146.3473 -123.1626 123.0934 -0.0396 23.1552 -90.5888 146.2782 -64.3728 0.8435 143.4934 -1.1399 64.0764 -153.2737 145.0375 -149.7462 -7.0962 -1.3453 61.8286 -152.0909 -63.711 -0.5371 145.5435 148.0496 -148.7765 -2.696 64.4268 0.9651 -147.3506 0.3919 -63.0699 148.6145 -145.1067 151.4316 3.1159 -63.3188 -0.55 145.8236 0.2628 63.0316 -150.5948 150.3302 -146.9009 -0.5274 -0.1157 61.5554 -150.2966 -63.2618 -1.5907 146.5572 148.9278 -149.4011 -1.2532 62.3134 1.1428 -148.2747 -1.1451 -62.3157 148.2668 -149.4153 149.4141 -0.0035 -0.4821 -63.895 147.7612 62.9637 -0.4492 -148.793 -148.2949 148.2922 -0.0516 -62.9617 0.4498 148.7952 0.482 63.8935 -147.7611 148.2944 -148.2941 0.0513 63.262 1.5942 -146.5528 0.1155 -61.5522 150.3007 -148.9269 149.4054 1.2583 0.456 62.6235 -145.8706 -62.5883 -0.4208 151.0851 147.036 -150.7965 0.7094 63.8963 0.258 -147.912 0.6778 -62.9605 148.8695 -146.75 149.6117 1.4417 -64.7705 0.9864 141.7664 -1.899 63.858 -155.3621 146.4 -147.843 -7.0631 -64.6714 1.4452 156.744 -1.3296 64.7871 -139.9141 145.1448 -148.7386 6.5602 -62.6228 0.4205 150.8046 -0.4516 62.5917 -147.0242 145.8693 -151.0874 -0.7033 -1.4411 64.6641 -156.7445 -64.7831 1.3221 139.9135 148.7493 -145.1454 -6.5541 64.7741 1.903 -146.3951 -0.9961 -63.8673 147.8347 -141.7641 155.3648 7.0667 -0.006 -66.3228 147.9417 66.3229 0.0062 -145.7294 -147.9505 145.7327 -0.0028 -68.9397 -141.7678 67.3761 138.8184 -0.5014 64.5452 0.7485 -147.2186 0.6115 -63.1851 148.8477 -146.3681 149.8352 1.8681 -0.6124 63.1826 -148.8504 -64.5438 -0.7489 147.2182 146.3683 -149.8367 -1.8697 0.0003 -64.21 148.0376 64.2099 -0.0004 -147.7528 -148.0376 147.752 -0.0003 -63.8939 -0.6798 146.7455 -0.2573 62.9568 -149.6179 147.9139 -148.8721 -1.4468 141.7682 68.9433 -138.817 -67.374 0.5046 1.8553 -1.8567 -90.4004 90.449 32.3378 -146.8127 146.8499 -32.3007 179.11 0.9453 -1.7162 -179.8809 -179.1108 -0.9433 1.7154 179.8829 0.5294 -178.8379 178.6847 -0.6825 -0.5278 178.8391 -178.686 0.681 0.6983 -179.3373 -179.9378 0.0266 -0.6991 179.3365 179.9374 -0.027 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 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. 0.00073 0.00162 0.00422 0.00457 0.01111 0.01125 0.01199 0.01210 0.01230 0.01387 0.01394 0.01425 0.01469 0.01519 0.01558 0.01607 0.01614 0.01634 0.01638 0.01679 0.01696 0.01700 0.01729 0.01743 0.01779 0.01816 0.01870 0.01964 0.01993 0.02016 0.02064 0.02071 0.02077 0.02105 0.02183 0.02222 0.02307 0.02369 0.02504 0.02562 0.02637 0.02672 0.02754 0.02792 0.02857 0.03467 0.03647 0.03671 0.03745 0.03794 0.03870 0.03888 0.03911 0.03999 0.04143 0.04218 0.05577 0.06397 0.06475 0.06511 0.06724 0.06811 0.06823 0.07142 0.07367 0.07586 0.08018 0.08320 0.08775 0.09256 0.09802 0.10776 0.11274 0.11457 0.12100 0.12258 0.12837 0.12845 0.12935 0.17079 0.17146 0.17402 0.17583 0.17604 0.17747 0.17838 0.17844 0.17862 0.19189 0.19405 0.19635 0.20063 0.22323 0.28926 0.28952 0.32117 0.33003 0.33648 0.35328 0.35435 0.35684 0.36289 0.36766 0.41291 0.41926 0.46521 0.46772 0.51530 Angle between quadratic step and forces= 57.79 degrees. 1 2 0.00049833 0.00000018 0.00000012 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 3.38707 3.40485 3.36723 3.36989 3.28864 3.70190 3.38717 3.38115 3.36842 3.38133 3.03825 3.28849 3.36718 3.36984 3.40488 3.70194 3.37644 3.33912 3.37641 3.37645 3.37638 3.68195 3.36169 3.36321 3.30787 3.68770 3.35030 3.36179 3.35049 3.69554 3.30770 3.27004 3.80307 3.38781 3.38784 3.68801 3.38172 3.68213 3.36318 3.68213 3.68773 3.80271 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0.0587429 0.0493206 0.0490107 3 -28886.8886117 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 2.43D-13 1.00D-09 XBig12= 5.50D+02 5.71D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.43D-13 1.00D-09 XBig12= 1.38D+02 1.45D+00. 114 vectors produced by pass 2 Test12= 2.43D-13 1.00D-09 XBig12= 2.58D+00 1.58D-01. 114 vectors produced by pass 3 Test12= 2.43D-13 1.00D-09 XBig12= 5.27D-02 3.03D-02. 114 vectors produced by pass 4 Test12= 2.43D-13 1.00D-09 XBig12= 3.66D-04 2.03D-03. 114 vectors produced by pass 5 Test12= 2.43D-13 1.00D-09 XBig12= 1.36D-06 1.26D-04. 88 vectors produced by pass 6 Test12= 2.43D-13 1.00D-09 XBig12= 5.18D-09 5.30D-06. 32 vectors produced by pass 7 Test12= 2.43D-13 1.00D-09 XBig12= 1.46D-11 2.65D-07. 3 vectors produced by pass 8 Test12= 2.43D-13 1.00D-09 XBig12= 8.41D-14 1.51D-08. 3 vectors produced by pass 9 Test12= 2.43D-13 1.00D-09 XBig12= 2.25D-12 9.65D-08. 3 vectors produced by pass 10 Test12= 2.43D-13 1.00D-09 XBig12= 1.20D-12 5.79D-08. 3 vectors produced by pass 11 Test12= 2.43D-13 1.00D-09 XBig12= 2.10D-12 6.80D-08. 2 vectors produced by pass 12 Test12= 2.43D-13 1.00D-09 XBig12= 2.34D-13 2.86D-08. 2 vectors produced by pass 13 Test12= 2.43D-13 1.00D-09 XBig12= 3.41D-15 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 820 with 117 vectors. Isotropic polarizability for W= 0.000000 432.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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1.80747 1.81004 1.81261 1.81471 1.81474 1.81688 1.82544 1.82720 1.82970 1.83111 1.83598 1.83651 1.84299 1.84507 1.84740 1.84975 1.85243 1.85722 1.85975 1.86072 1.86514 1.86750 1.87310 1.87365 1.87806 1.87948 1.88080 1.88206 1.88521 1.88651 1.88709 1.89347 1.89659 1.89905 1.90294 1.90630 1.90988 1.91672 1.92288 1.92357 1.92913 1.92982 1.93573 1.94006 1.94527 1.95078 1.95111 1.95673 1.95874 1.97440 1.97745 1.97800 1.98821 1.99054 2.00007 2.00760 2.01148 2.01269 2.01995 2.02537 2.03707 2.03777 2.04215 2.04379 2.05395 2.05783 2.06296 2.06832 2.07255 2.07572 2.07705 2.07716 2.08212 2.08438 2.08512 2.08605 2.08843 2.09409 2.09418 2.09903 2.09980 2.10553 2.10869 2.11674 2.11721 2.11948 2.13012 2.13575 2.14861 2.15312 2.15496 2.16753 2.17402 2.17736 2.17902 2.19037 2.19252 2.20089 2.20806 2.21738 2.21933 2.22064 2.22873 2.23213 2.23562 2.24028 2.25113 2.25254 2.25941 2.25980 2.27124 2.27447 2.28167 2.29366 2.30369 2.30492 2.31373 2.32076 2.33155 2.34631 2.34638 2.36226 2.36518 2.36892 2.37265 2.37379 2.38936 2.39499 2.39941 2.39971 2.40745 2.41253 2.41600 2.42097 2.43138 2.43568 2.43841 2.44050 2.44685 2.45750 2.46117 2.46161 2.46445 2.46864 2.47091 2.47836 2.49041 2.49407 2.49877 2.50421 2.51294 2.51587 2.52326 2.52600 2.54277 2.54969 2.56252 2.56318 2.56598 2.57265 2.57487 2.58607 2.58917 2.59311 2.61050 2.62428 2.63013 2.64276 2.66994 2.67995 2.68274 2.68818 2.69461 2.70144 2.72536 2.73881 2.73915 2.74929 2.77053 2.77060 2.77526 2.79188 2.79579 2.80624 2.80909 2.81653 2.83531 2.84086 2.84361 2.85424 2.85788 2.86175 2.86391 2.87344 2.87389 2.88120 2.88364 2.88548 2.89403 2.89510 2.89927 2.90761 2.90862 2.91127 2.91446 2.91655 2.92254 2.92625 2.92798 2.93100 2.94038 2.94055 2.94513 2.95385 2.96455 2.96567 2.97864 2.98491 2.99300 2.99833 3.01344 3.01878 3.01954 3.03239 3.04209 3.04696 3.05192 3.05680 3.06547 3.07022 3.07054 3.07644 3.07981 3.08952 3.09255 3.09958 3.10526 3.10668 3.11412 3.12407 3.12613 3.12922 3.13243 3.14177 3.14362 3.14572 3.15198 3.15484 3.15741 3.15908 3.16509 3.17364 3.18206 3.18518 3.18663 3.19706 3.20523 3.20584 3.22647 3.22931 3.23248 3.24222 3.24339 3.25027 3.25538 3.26645 3.27320 3.29151 3.29388 3.29459 3.30776 3.30949 3.32317 3.33352 3.33848 3.35786 3.36359 3.37462 3.37591 3.39064 3.39284 3.39587 3.39919 3.40697 3.40841 3.41360 3.42052 3.42305 3.42765 3.43656 3.44574 3.45441 3.45587 3.47219 3.47639 3.48261 3.48516 3.48793 3.48908 3.50465 3.51022 3.51364 3.51382 3.52101 3.53591 3.54070 3.54348 3.54398 3.55910 3.56062 3.56358 3.56775 3.58210 3.58760 3.59600 3.60753 3.61508 3.61719 3.62609 3.63459 3.63988 3.65292 3.65429 3.65991 3.67354 3.68132 3.68194 3.68392 3.69369 3.71009 3.71270 3.72057 3.76065 3.76482 3.77967 3.78958 3.80881 3.81700 3.81849 3.82778 3.83541 3.84324 3.85464 3.85820 3.86338 3.87259 3.88418 3.88831 3.89393 3.89862 3.91166 3.91356 3.91367 3.92520 3.93969 3.95122 3.96336 3.97811 3.98460 3.98932 4.01178 4.02572 4.04267 4.04405 4.07165 4.08211 4.09704 4.10718 4.13360 4.14653 4.16464 4.19870 4.19969 4.22113 4.22350 4.22492 4.24265 4.25099 4.25342 4.25674 4.26173 4.26457 4.26516 4.26540 4.26910 4.27711 4.28009 4.28441 4.28604 4.29390 4.29920 4.30132 4.31417 4.31679 4.31860 4.32533 4.32695 4.33119 4.34248 4.34385 4.34965 4.35272 4.36375 4.37609 4.37757 4.37993 4.38281 4.38787 4.39698 4.40164 4.40484 4.42106 4.42619 4.42875 4.44393 4.44601 4.45104 4.47205 4.47705 4.48221 4.49125 4.49486 4.50155 4.50683 4.50732 4.51984 4.53082 4.54931 4.57059 4.57627 4.59024 4.60477 4.61042 4.62620 4.63687 4.65344 4.66249 4.66440 4.70962 4.71127 4.71482 4.71942 4.73436 4.73886 4.74621 4.75476 4.76523 4.78582 4.80889 4.81317 4.81744 4.82079 4.83091 4.83244 4.84114 4.85001 4.85835 4.87170 4.87776 4.89376 4.89537 4.90842 4.91939 4.93381 4.97785 4.99365 5.03066 5.08971 5.10234 5.12598 5.13878 5.20064 5.20980 5.25725 5.29295 5.33394 5.40026 5.42145 5.43993 5.45557 5.47436 5.50995 5.55452 5.61664 5.62818 5.69359 5.70774 5.81710 5.83856 5.88310 5.96460 6.15847 6.16761 6.29836 6.78294 7.90713 7.96028 7.97878 8.03405 8.04420 8.09660 8.11277 8.12402 8.14179 8.15174 8.19938 14.78459 14.78832 14.80535 14.80770 14.82413 14.87112 14.89402 14.92357 14.97401 15.02051 15.02124 15.50664 22.93814 23.23166 23.29715 23.34926 23.40495 23.77903 24.21045 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 B B B B B B B B B B B B Br Br Br Br Br Br Br Br Br Br Br C H H C C C C H C H C H H H H -0.113878 -0.231762 -0.113781 0.187976 0.091377 0.009691 -0.004183 0.337895 0.094389 0.094685 0.091481 -0.003753 -0.185279 -0.185290 -0.166522 -0.159494 -0.158805 0.034279 -0.164115 -0.163817 -0.163834 -0.159458 0.032989 -0.125426 0.088920 0.088787 -0.020194 -0.116965 -0.117017 -0.140723 0.101977 -0.140671 0.101959 -0.120915 0.103989 0.103982 0.101209 0.090297 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 27 28 29 30 32 34 B B B B B B B B B B B B Br Br Br Br Br Br Br Br Br Br Br C C C C C C C -0.113878 -0.231762 -0.113781 0.187976 0.091377 0.009691 -0.004183 0.337895 0.094389 0.094685 0.091481 -0.003753 -0.185279 -0.185290 -0.166522 -0.159494 -0.158805 0.124576 -0.164115 -0.163817 -0.163834 -0.159458 0.032989 0.052281 -0.020194 -0.014987 -0.015058 -0.036734 -0.036689 -0.019706 -1.00000 478.768 0.014 424.946 -8.488 0.051 393.769 765.131 0.035 817.721 -36.024 0.173 712.387 -4.2173 -3.7619 -2.8717 -0.0067 0.0105 0.0106 16.5927 42.7694 63.6493 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5379 42.7693 63.6488 69.8427 71.8221 72.1771 75.3874 76.0140 77.4974 77.9838 83.4251 84.3178 86.0776 87.3266 88.3713 90.3358 91.4929 96.5600 101.4153 105.1119 108.6113 115.8886 121.0586 173.0146 185.6236 192.4694 193.6108 193.9624 200.7342 205.5891 208.1078 212.7850 224.7525 280.1415 321.9071 350.1199 393.7667 404.6297 413.4014 418.0083 438.8461 447.4679 471.0341 550.0171 560.7981 569.2987 573.2113 575.4233 577.8626 614.2605 635.5082 640.8855 660.3593 664.8197 686.4834 688.3696 710.7419 712.1808 714.7367 728.9804 731.9171 734.8728 746.8615 764.5952 778.0579 791.0545 812.9931 836.6670 853.2157 866.2860 884.7572 889.3004 908.8511 928.0528 938.9658 943.9582 946.4045 951.8633 958.9772 976.8342 984.9179 985.1688 986.4841 1014.6535 1030.5644 1058.0696 1076.8949 1103.5483 1110.3418 1180.1240 1201.5410 1211.4301 1236.2554 1288.2136 1347.4623 1375.7010 1474.0201 1493.7941 1537.6857 1628.7145 1650.7971 3036.0235 3074.3584 3155.6436 3167.2713 3181.1695 3199.6007 3201.4476 5.0643 7.0782 8.5387 57.5580 56.9268 65.0679 48.5491 50.7138 35.5892 57.9086 37.3918 74.4137 76.6673 22.2266 51.6921 61.5306 60.2704 13.7095 44.8924 10.9701 18.8251 5.3123 9.7667 56.4602 24.8555 63.9287 64.7681 61.1274 23.3619 66.3543 40.0380 7.0959 54.0047 1.5557 1.9688 6.8522 8.7518 10.5152 7.4845 2.9242 12.4523 6.7877 4.8139 5.7087 8.3010 6.0758 9.2941 10.5449 10.7708 4.3030 1.1392 6.2338 9.2101 9.3087 10.3792 6.1873 2.5773 3.3665 6.7365 9.5751 5.0610 10.9752 9.5812 4.2606 10.9720 3.8212 9.2151 4.3821 1.3997 2.1317 11.0228 6.1268 9.8112 2.1245 3.5705 10.4584 7.8253 8.9008 7.4909 10.2674 9.6745 1.3657 1.2836 6.5149 6.1679 2.3141 5.7208 1.6127 1.0878 1.1053 1.1845 1.1778 2.6067 1.4644 4.4429 1.2678 1.0988 2.2142 2.2023 5.4216 5.4832 1.0583 1.1007 1.0844 1.0890 1.0943 1.0913 1.0934 0.0008 0.0076 0.0204 0.1654 0.1730 0.1997 0.1626 0.1726 0.1259 0.2075 0.1533 0.3117 0.3347 0.0999 0.2378 0.2958 0.2973 0.0753 0.2720 0.0714 0.1308 0.0420 0.0843 0.9958 0.5046 1.3953 1.4304 1.3549 0.5546 1.6524 1.0216 0.1893 1.6073 0.0719 0.1202 0.4949 0.7995 1.0143 0.7536 0.3010 1.4129 0.8007 0.6293 1.0175 1.5381 1.1602 1.7992 2.0571 2.1191 0.9566 0.2711 1.5086 2.3663 2.4241 2.8819 1.7274 0.7671 1.0060 2.0276 2.9980 1.5974 3.4921 3.1488 1.4675 3.9135 1.4089 3.5886 1.8073 0.6004 0.9425 5.0838 2.8548 4.7748 1.0781 1.8547 5.4906 4.1295 4.7515 4.0588 5.7724 5.5294 0.7809 0.7359 3.9518 3.8595 1.5264 3.9089 1.1571 0.7901 0.9070 1.0076 1.0184 2.3472 1.4318 4.7528 1.4136 1.4066 2.9111 3.0680 8.4735 8.8039 5.7474 6.1297 6.3623 6.4364 6.5248 6.5826 6.6027 0.0851 0.0224 0.0156 0.3984 0.1868 0.3814 7.3666 0.0134 1.2867 0.0029 2.7870 0.0303 0.0053 2.6491 0.0064 0.0127 0.3552 2.4319 0.2671 0.6756 0.1694 4.3813 0.0289 0.1512 43.0285 0.0042 0.0230 0.0022 0.1034 1.4072 0.0542 0.4920 0.5484 973.1763 2.5524 8.5632 0.0085 4.0436 43.3685 0.2029 38.2986 253.7802 29.5246 1.5017 1.5878 0.8076 0.1155 0.0817 1.5601 0.1918 7.8228 0.0392 0.0267 0.5355 0.3847 99.7437 31.8115 13.0814 18.4950 1.2953 10.3822 0.0652 7.7294 10.3602 0.2307 10.5844 1.2772 5.0541 2.7722 3.2742 0.0942 48.4547 3.6405 3.7224 13.3782 19.9730 0.8486 8.8312 62.9301 140.5958 138.4811 0.3662 0.3282 375.5089 0.0790 2.1629 27.6328 2.4422 0.1297 0.0044 0.7425 1.4943 4.2787 9.6141 0.4962 0.1682 5.1604 4.4630 21.2005 0.4988 18.2686 12.1812 5.6256 0.0927 20.6527 49.5500 9.8316 4.5172 -0.02 -0.02 -0.00 0.00 -0.03 -0.00 0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.03 -0.00 -0.01 -0.01 -0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 -0.01 -0.01 -0.00 -0.03 -0.03 0.01 0.03 -0.03 -0.01 0.00 0.02 0.00 -0.03 0.00 -0.00 -0.00 0.02 0.00 0.02 -0.01 0.00 0.00 -0.03 -0.00 -0.02 -0.02 -0.00 0.02 -0.02 0.00 0.03 0.00 0.00 -0.02 -0.01 -0.00 0.00 -0.09 -0.00 0.04 -0.17 -0.10 -0.04 -0.17 0.10 0.00 0.04 -0.00 0.05 0.09 -0.16 -0.05 0.09 0.16 0.05 0.21 -0.15 0.08 0.05 -0.28 -0.05 0.21 0.15 -0.08 0.05 0.28 0.00 0.27 0.00 0.08 0.26 -0.28 -0.08 0.26 0.28 0.00 0.36 0.00 -0.00 -0.03 -0.00 -0.01 0.00 -0.03 0.00 0.00 -0.04 -0.01 -0.00 -0.03 -0.02 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.02 -0.02 0.00 -0.03 -0.02 0.00 -0.02 -0.02 -0.00 -0.02 -0.01 0.00 -0.01 0.01 -0.00 -0.02 0.02 0.01 -0.06 0.02 -0.01 -0.06 -0.04 -0.00 0.03 -0.00 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