Gaussian 16 GINC-CLARA30 MY119NOKO Title AS64L-G16RevC.01 7-Feb-2022 Gaussian 16 3-Jul-2019 AS64L-G16RevC.01 24 24 227 228 931 (5D, 7F) def2TZVPP 66 66 C1[X(B12Br11O)] C1[X(B12Br11O)] UB3LYP def2TZVPP FOpt # opt freq=noraman b3lyp/def2tzvpp scf=(maxconventionalcycles=150,xqc) pop=npa empiricaldispersion=gd3bj 1024.6753999999999 -2 2 AuxInfo=1/0/N:4,5,6,9,11,10,12,1,7,8,3,2,15,16,17,20,22,21,23,13,18,19,14,24/E:(2,3,4,5,6)(7,8,9,10,11)(14,15,16,17,18)(19,20,21,22,23)/CRV:1.6,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,24.1/rA:24nB6B6B6B6B6B6B6B6B6B6B6B6BrBrBrBrBrBrBrBrBrBrBrO1/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2;/rC:1.4791,.4593,-.9899;-.0002,-.0001,-1.6878;-.9269,-1.2411,-.9897;.0002,0,1.4417;.9136,1.2234,.5195;-.8813,1.247,.5197;-1.4668,.4978,-.9897;.8939,-1.2649,-.9899;1.4461,-.4909,.5194;-.0199,-1.527,.5196;-1.4582,-.4528,.5197;.0202,1.5487,-.9898;3.0851,.9581,-1.9728;-1.9336,-2.5886,-1.9721;.0005,.0001,3.3941;1.9638,2.6298,1.3679;-1.8942,2.6805,1.368;-3.0594,1.0383,-1.9724;1.8644,-2.6383,-1.9728;3.1085,-1.0548,1.3673;-.0427,-3.282,1.3681;-3.1344,-.9732,1.3683;.042,3.2303,-1.9726;-.0003,-.0002,-3.2278; /software/all/Gaussian/g16.c01-cuda-10.0/bin/g16 /software/all/Gaussian/g16.c01-cuda-10.0/bin/l1.exe "/work/g16/my119noko/B12Br11O/Gau-47312.inp" -scrdir="/work/g16/my119noko/B12Br11O/" MEM=256GB CHK=/home/sc.uni-leipzig.de/my119noko/g16/chk/B12Br11O.chk CPU=0-63 GPUCPU=0-7=4-5,27-28,42-43,62-63 # opt freq=noraman b3lyp/def2tzvpp scf=(maxconventionalcycles=150,xqc) 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 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 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 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 1.699 1.7838 1.8209 1.7838 1.8208 1.9478 1.6989 1.6989 1.6989 1.699 1.54 1.8208 1.8209 1.7839 1.7838 1.9479 1.7837 1.7838 1.7838 1.7839 1.7838 1.9524 1.795 1.7951 1.7838 1.9495 1.7839 1.795 1.7839 1.9495 1.7838 1.8209 1.9479 1.7839 1.7839 1.9478 1.7951 1.9495 1.7952 1.9495 1.9495 1.9478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 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 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 23 100.8004 100.802 125.4389 107.6819 125.3594 108.0015 120.4956 107.6856 125.3555 120.4947 120.2436 120.2395 114.2603 120.2415 114.2568 120.2456 114.2578 120.2389 114.257 114.261 100.7991 100.7991 125.4504 107.9979 107.6843 120.491 107.6802 120.5099 125.3548 125.3453 109.0048 109.0003 121.1235 109.0064 109.0041 121.1238 109.0042 121.1243 121.1282 121.1299 107.8177 108.8257 120.4293 107.8207 123.073 108.0067 121.948 108.8254 121.9491 120.4275 107.8146 107.8116 123.0843 108.8203 107.9971 121.9506 120.4285 108.821 121.9602 120.4219 100.8027 100.7995 125.4387 107.6827 108.0021 120.4943 125.358 107.6788 125.3591 120.4974 107.9992 107.6816 120.4986 100.8031 100.8009 125.4408 107.6839 120.4964 125.3552 125.3549 107.8122 108.8213 120.4183 107.8137 123.0879 108.8208 107.9958 121.9513 120.4261 121.9622 107.8136 108.824 120.4318 107.8132 123.0744 108.8197 120.4328 107.9975 121.9511 121.9533 107.8171 108.8278 120.431 107.818 123.0736 108.003 121.9449 108.8238 120.4281 121.9533 107.6835 107.9992 120.4989 100.8004 100.8 125.4382 107.6815 125.3629 125.3559 120.4918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 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 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 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 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 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 -69.145 7.5318 149.1913 -7.5206 69.1562 -149.1843 141.6647 -141.6585 0.001 59.3796 -3.9576 -152.0196 0.1644 -63.1728 148.7652 -151.3964 145.2663 -2.7957 62.6333 -0.0021 -153.2068 -0.0013 -62.6368 144.1585 -144.1572 153.2073 0.0026 -59.3814 3.9499 152.0151 -0.1607 63.1707 -148.7642 151.398 -145.2707 2.7944 62.6358 -0.0011 -144.1531 -0.0016 -62.6385 153.2094 -153.2079 144.1552 0.0031 7.5202 69.1454 -141.6768 -69.1517 -7.5265 141.6514 149.1851 -149.1897 -0.0118 -7.5302 -69.1512 141.6609 69.1464 7.5254 -141.6624 -149.1906 149.1884 0.0005 -69.1488 -7.5234 141.6618 7.5283 69.1537 -141.6611 149.188 -149.1867 -0.0015 69.1474 7.525 -141.6565 -7.5327 -69.1551 141.6634 -149.1909 149.1867 0.0052 -62.6383 -0.0039 144.1561 -0.0055 62.6289 -153.2111 153.1899 -144.1757 -0.0157 0.0033 62.6369 -144.1575 -62.6311 0.0025 153.2081 144.167 -153.1994 0.0062 59.3805 -3.9496 -152.0189 0.164 -63.1662 148.7646 -151.3821 145.2878 -2.7815 -59.3795 3.955 152.017 -0.1646 63.1699 -148.7682 151.3981 -145.2674 2.7946 -0.2676 64.5671 -147.8495 -64.5721 0.2626 147.8459 147.5822 -147.5831 0.0003 64.5655 -0.2662 -147.8411 0.26 -64.5718 147.8534 -147.5892 147.5791 0.0042 0.2652 -64.5673 147.8398 64.5666 -0.266 -147.8589 -147.5799 147.5876 -0.0054 -64.5679 0.2662 147.85 -0.2635 64.5707 -147.8456 147.584 -147.5818 0.0019 64.5729 -0.261 -147.8419 0.2676 -64.5663 147.8528 -147.5839 147.5822 0.0013 0.0028 63.374 -147.4731 -63.3719 -0.0008 149.1522 147.4852 -149.1436 0.0093 63.3699 -0.0007 -149.1568 -0.0076 -63.3783 147.4657 -147.4876 149.1417 -0.0144 -59.3754 -0.1616 151.3966 3.961 63.1748 -145.267 152.0218 -148.7644 2.7938 -59.373 -0.1551 151.4017 3.9535 63.1715 -145.2717 152.0105 -148.7716 2.7852 -63.3742 0.002 149.1416 -0.0028 63.3733 -147.487 147.4765 -149.1474 -0.0078 0.1633 59.382 -151.4017 -63.1693 -3.9505 145.2658 148.7644 -152.0169 -2.8005 59.3778 -3.9544 -152.0218 0.1575 -63.1747 148.7579 -151.4006 145.2671 -2.8002 0.0031 -62.6325 144.1582 62.6381 0.0025 -153.2068 -144.1556 153.2088 -0.0005 59.3763 -3.9497 -152.0053 0.1606 -63.1655 148.779 -151.398 145.276 -2.7796 -0.161 63.169 -148.7628 -59.3809 3.949 152.0173 151.3975 -145.2726 2.7957 -0.0003 -63.3702 147.4892 63.3719 0.002 -149.1386 -147.4761 149.154 0.0134 -63.3746 0.0035 147.4889 -0.0024 63.3758 -149.1389 149.1373 -147.4845 0.0009 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 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-0.01057 0.01585 -1.11242 2.59987 1.12449 -0.00378 -2.57468 -2.57206 2.58286 0.01196 -1.11579 -0.00871 2.56925 -0.01025 1.09684 -2.60839 2.57995 -2.59616 -0.01820 1.11457 0.00937 -2.57006 0.00921 -1.09599 2.60777 -2.58113 2.59685 0.01743 0.03160 1.14196 -2.57808 -1.06773 0.04264 2.60578 2.60195 -2.57087 -0.00773 1.06861 -0.04130 -2.60567 -0.03064 -1.14055 2.57826 -2.60137 2.57191 0.00754 -1.09995 0.00052 2.58434 0.01497 1.11543 -2.58393 2.58836 -2.59437 -0.01054 -1.13908 0.00211 2.58974 -0.03728 1.10391 -2.59165 2.57302 -2.56897 0.01866 -1.13334 -0.02765 2.57175 -0.02072 1.08496 -2.59882 2.58328 -2.59423 0.00518 0.00948 1.14361 -2.60340 -1.09210 0.04202 2.57820 2.59089 -2.55817 -0.02200 1.11064 0.00014 -2.59195 -0.00892 -1.11942 2.57167 -2.57842 2.59427 0.00218 0.02279 -1.09037 2.59834 1.11836 0.00520 -2.58928 -2.59338 2.57664 -0.01784 1.13743 0.03516 -2.57476 -0.00303 -1.10529 2.56798 -2.58836 2.59255 -0.01736 0.00905 1.11890 -2.57008 -1.11261 -0.00277 2.59144 2.57834 -2.59501 -0.00080 0.01801 -1.08839 2.59782 1.13053 0.02412 -2.57285 -2.58444 2.59234 -0.00463 -1.10025 0.00160 2.58884 0.00219 1.10403 -2.59191 2.59355 -2.58779 -0.00054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000010 0.001555 0.000181 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.557729e-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 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 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 1.8219 1.7773 1.8099 1.7697 1.7546 1.962 1.8328 1.7997 1.7985 1.8201 1.3512 1.7742 1.7773 1.766 1.7665 1.9621 1.7739 1.7905 1.7899 1.7803 1.7794 1.9599 1.7785 1.7772 1.7784 1.9623 1.7845 1.7927 1.7708 1.9611 1.7894 1.8117 1.9622 1.7856 1.7899 1.9622 1.7934 1.9612 1.7685 1.9617 1.9618 1.962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 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 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 23 109.6144 108.4794 119.7844 107.7914 122.6961 107.7782 121.0527 108.5416 121.7427 121.963 105.5979 105.478 123.3348 105.5903 123.3032 105.3918 122.971 105.4701 122.9318 123.3262 109.0079 109.0706 119.4616 107.3946 108.5313 121.3008 108.4965 121.2401 122.4996 122.5548 108.5791 108.627 121.2842 107.0812 107.6384 122.161 107.7177 122.1388 121.6316 121.5823 108.3182 107.162 121.6867 108.307 121.6811 108.1631 122.0053 107.1522 122.0508 121.6707 107.7432 107.9109 121.5918 108.9319 107.833 121.6824 121.5374 108.9905 121.1833 121.7403 108.7725 109.5386 120.4053 107.8339 108.4549 122.1909 121.3061 107.3269 121.9121 121.6067 108.4842 107.3211 121.6629 108.8183 109.4878 120.4521 107.7584 122.1859 121.3115 121.8426 107.9461 108.9405 121.7473 107.7556 121.5924 108.8774 107.847 121.7305 121.5213 121.1713 108.2489 107.9074 121.8315 107.9877 121.6652 107.8403 121.4745 108.0403 121.372 122.2244 108.2679 107.8122 121.8236 108.0115 121.6751 108.0577 121.4187 107.7414 121.486 122.2421 108.5115 107.8358 122.0102 109.6453 108.4696 119.8281 107.7249 122.664 121.6768 121.0716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 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 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 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 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 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 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 -61.3699 -0.4568 148.6396 2.6396 63.5527 -147.3509 148.7807 -150.3062 -1.2098 63.0683 -0.8211 -148.2264 0.051 -63.8384 148.7563 -148.1301 147.9805 0.5752 62.3446 -0.3428 -147.6556 -1.4985 -64.1858 148.5013 -148.848 148.4647 1.1519 -65.4724 -2.3158 146.5377 -0.5949 62.5617 -148.5847 149.1804 -147.663 1.1905 63.3419 0.1212 -147.0734 0.0267 -63.1939 149.6114 -149.6687 147.1107 -0.084 -2.0248 61.9341 -149.9412 -62.051 1.9079 150.0325 147.9777 -148.0634 0.0613 1.5665 -62.5755 148.2634 64.0418 -0.1002 -149.2614 -147.6717 148.1863 -0.9749 -63.9829 0.1563 149.1662 -1.4288 62.7105 -148.2796 147.7149 -148.1459 0.864 61.4019 -2.6189 -148.6863 0.3538 -63.667 150.2656 -148.6356 147.3436 1.2762 -64.623 -2.2131 147.4348 -0.4816 61.9282 -148.4239 149.6321 -147.958 1.6899 2.2894 64.6616 -147.5215 -61.879 0.4931 148.31 148.0593 -149.5685 -1.7516 64.2481 0.6636 -146.9593 0.6759 -62.9086 149.4685 -149.0052 147.4103 -0.2127 -64.116 -0.4924 147.0514 -0.6433 62.9803 -149.4759 148.9426 -147.4339 0.11 0.2639 62.9008 -148.4434 -62.9658 -0.3289 148.3268 148.6576 -148.7055 -0.0498 63.8181 -0.9063 -148.8819 0.3079 -64.4165 147.6079 -147.9042 147.3714 -0.6042 0.9228 -63.7378 148.9724 64.4237 -0.2369 -147.5268 -147.3635 147.9759 0.686 -63.928 -0.4785 147.2171 -0.6061 62.8434 -149.4609 147.8094 -148.7411 -1.0455 63.8522 0.5141 -147.2597 0.5425 -62.7955 149.4307 -147.8837 148.7783 1.0044 1.8077 65.4225 -147.678 -61.1847 2.4301 149.3296 149.0862 -147.299 -0.3995 61.2378 -2.3523 -149.3253 -1.7479 -65.3381 147.6889 -149.0497 147.3602 0.3872 -63.0362 0.018 148.0696 0.8512 63.9054 -148.043 148.3041 -148.6417 -0.59 -65.2725 0.1038 148.3867 -2.1321 63.2442 -148.473 147.4061 -147.2176 1.0652 -64.927 -1.5774 147.3711 -1.1836 62.166 -148.8855 147.9754 -148.675 0.2736 0.5515 65.5287 -149.1545 -62.5755 2.4017 147.7185 148.4698 -146.553 -1.2362 63.6435 0.0075 -148.5096 -0.4963 -64.1323 147.3507 -147.7453 148.6187 0.1017 1.3009 -62.474 148.8643 64.0707 0.2957 -148.366 -148.559 147.6661 -0.9957 65.1768 2.0074 -147.5054 -0.1551 -63.3244 147.1628 -148.3103 148.5204 -0.9924 0.5035 64.1027 -147.2661 -63.7551 -0.1559 148.4753 147.7449 -148.6559 -0.0248 1.025 -62.3672 148.8266 64.765 1.3728 -147.4334 -148.0406 148.5672 -0.239 -63.0434 0.09 148.3176 0.1268 63.2603 -148.5122 148.611 -148.2555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1024.6753999999999 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7.16688 7.28624 8.00225 8.09199 8.09376 8.12108 8.19252 8.19601 8.19697 8.19984 8.20301 8.20312 8.20506 14.85971 14.86358 14.87882 14.88284 14.88599 14.90713 14.90947 14.98058 15.00226 15.01386 15.06456 16.04215 44.31260 2-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0552 0.9971 0.0523 0.7296 0.0045 0.6839 -0.6817 -0.0759 0.7277 -0.0167 -0.0148 0.0315 -2.864 -2.536 5.4 -1.022 -0.905 1.927 -0.955 -0.846 1.801 1 B 11 0.9834 0.1812 3.0E-4 -0.1812 0.9834 0.0 -3.0E-4 -1.0E-4 1.0 -0.0346 -0.0323 0.0669 -5.929 -5.523 11.452 -2.116 -1.971 4.086 -1.978 -1.842 3.82 2 B 11 0.7078 0.1421 -0.692 -0.0612 0.9882 0.1403 0.7037 -0.057 0.7082 -0.0058 8.0E-4 0.005 -0.993 0.13 0.863 -0.354 0.046 0.308 -0.331 0.043 0.288 3 B 11 0.9834 0.1814 0.0045 -0.0044 -8.0E-4 1.0 -0.1814 0.9834 -0.0 -0.0135 -0.0078 0.0212 -2.305 -1.332 3.637 -0.823 -0.475 1.298 -0.769 -0.444 1.213 4 B 11 0.8046 0.0731 0.5894 -0.099 0.995 0.0118 -0.5856 -0.0678 0.8078 -0.0032 -5.0E-4 0.0037 -0.556 -0.079 0.636 -0.199 -0.028 0.227 -0.186 -0.026 0.212 5 B 11 0.9927 -0.0086 0.1199 0.0283 0.9861 -0.1636 -0.1169 0.1658 0.9792 -0.0106 -0.0082 0.0188 -1.819 -1.398 3.217 -0.649 -0.499 1.148 -0.607 -0.466 1.073 6 B 11 0.3642 0.8632 0.3497 0.8403 -0.1427 -0.523 0.4015 -0.4843 0.7773 -0.0337 -0.0325 0.0662 -5.771 -5.563 11.335 -2.059 -1.985 4.044 -1.925 -1.856 3.781 7 B 11 -0.6358 0.665 -0.3918 0.756 0.4339 -0.4901 0.156 0.6078 0.7786 -0.0345 -0.0335 0.068 -5.915 -5.734 11.65 -2.111 -2.046 4.157 -1.973 -1.913 3.886 8 B 11 0.9097 0.3907 0.1405 -0.4106 0.8969 0.1642 -0.0618 -0.2071 0.9764 -0.0105 -0.0079 0.0184 -1.8 -1.357 3.157 -0.642 -0.484 1.127 -0.6 -0.453 1.053 9 B 11 0.868 -0.3358 -0.3658 0.4126 0.8977 0.155 0.2763 -0.2854 0.9177 -0.0077 -0.0032 0.011 -1.326 -0.556 1.882 -0.473 -0.198 0.671 -0.442 -0.186 0.628 10 B 11 0.6728 0.6318 -0.385 0.721 -0.6766 0.1496 0.166 0.3783 0.9107 -0.0074 -0.0028 0.0102 -1.263 -0.477 1.74 -0.451 -0.17 0.621 -0.421 -0.159 0.58 11 B 11 -0.3558 0.9342 -0.0271 0.6807 0.2789 0.6774 -0.6404 -0.2226 0.7351 -0.0183 -0.0162 0.0345 -3.132 -2.776 5.908 -1.117 -0.991 2.108 -1.045 -0.926 1.971 12 B 11 0.7486 -0.5109 0.4226 -0.0787 0.5644 0.8217 0.6584 0.6484 -0.3823 -0.0133 -0.0069 0.0202 -1.783 -0.929 2.713 -0.636 -0.332 0.968 -0.595 -0.31 0.905 13 Br 79 0.5021 0.1313 0.8548 0.835 0.1835 -0.5187 -0.225 0.9742 -0.0175 -0.0098 -0.0074 0.0172 -1.315 -0.993 2.308 -0.469 -0.354 0.824 -0.439 -0.331 0.77 14 Br 79 -5.0E-4 -1.0E-4 1.0 0.9834 0.1814 5.0E-4 -0.1814 0.9834 -0.0 -0.0482 -0.038 0.0861 -6.46 -5.094 11.553 -2.305 -1.817 4.122 -2.155 -1.699 3.854 15 Br 79 -0.0915 -0.081 0.9925 0.9742 0.1993 0.1061 -0.2064 0.9766 0.0607 -0.0127 -0.0085 0.0212 -1.71 -1.136 2.846 -0.61 -0.405 1.015 -0.57 -0.379 0.949 16 Br 79 0.1672 0.9845 0.0531 0.9756 -0.173 0.1349 -0.142 -0.0292 0.9894 -0.0592 -0.0512 0.1104 -7.939 -6.864 14.803 -2.833 -2.449 5.282 -2.648 -2.289 4.938 17 Br 79 -0.3871 0.7827 0.4875 0.5409 0.6209 -0.5674 0.7468 -0.044 0.6636 -0.0237 0.005 0.0187 -3.183 0.669 2.515 -1.136 0.239 0.897 -1.062 0.223 0.839 18 Br 79 0.0469 0.8727 -0.486 0.7718 -0.3405 -0.537 0.6341 0.3499 0.6895 -0.0243 0.0061 0.0182 -3.265 0.818 2.446 -1.165 0.292 0.873 -1.089 0.273 0.816 19 Br 79 -0.559 0.8273 -0.0555 0.8131 0.56 0.1592 -0.1628 -0.0439 0.9857 -0.0578 -0.0501 0.1079 -7.751 -6.724 14.475 -2.766 -2.399 5.165 -2.586 -2.243 4.828 20 Br 79 0.91 0.2767 -0.3089 -0.1414 0.9073 0.396 0.3898 -0.3166 0.8647 -0.0307 -0.0297 0.0604 -4.119 -3.983 8.102 -1.47 -1.421 2.891 -1.374 -1.329 2.703 21 Br 79 0.7849 0.4122 -0.4627 -0.57 0.7731 -0.2784 0.2429 0.4822 0.8417 -0.0282 -0.0274 0.0556 -3.788 -3.67 7.458 -1.352 -1.31 2.661 -1.263 -1.224 2.488 22 Br 79 0.4795 0.7593 0.44 0.1747 -0.574 0.8 0.86 -0.3067 -0.4079 -0.0141 -0.0063 0.0205 -1.897 -0.848 2.744 -0.677 -0.302 0.979 -0.633 -0.283 0.915 23 Br 79 0.0029 0.0007 2.4646 2.4646 -337.1813 -335.6711 -337.3376 -0.2875 0.0237 0.0062 -0.4513 1.0589 -0.6076 -0.2875 0.0237 0.0062 -0.2816 0.3078 78.9870 0.3885 -0.2813 25.4928 -0.0080 -0.0070 22.9996 0.4758 -7239.9911 -7215.7391 -6036.6098 -2.2945 1.4279 -2.2455 -1.0173 0.2760 0.1105 -2409.2665 -2205.6587 -2192.3232 1.0559 -1.2655 -2.5302 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -28690.4883079 0.756318 0. 0.750024 2.858E-9 5.509E-5 0.3667573,0.0849772,-0.4517346,-0.5839586,-0.0104146,-0.0148865 C01 [X(B12Br11O1)] -0.000729 -0.0014217 0.9696663 -0.000027372 -0.000044805 0.000007818 0.000000806 0.000005988 0.000006097 0.000005806 -0.000003722 0.000027165 -0.000009222 -0.000005887 -0.000368799 0.000007872 0.000019357 0.000102866 -0.000030691 0.000012613 0.000013386 0.000069007 0.000001299 -0.000065893 -0.000053826 0.000100155 -0.000068202 0.000085285 -0.000048261 0.000016492 -0.000030536 -0.000056193 0.000084916 -0.000025070 0.000013068 0.000059288 0.000000961 0.000002016 -0.000027375 -0.000010389 -0.000000342 0.000015586 -0.000000176 0.000006312 0.000000113 0.000004636 -0.000001323 0.000054308 0.000011153 0.000009746 0.000006885 0.000014677 -0.000003592 0.000034646 0.000001376 0.000007965 0.000030978 0.000004859 -0.000012177 0.000038846 -0.000026038 0.000007073 0.000038470 -0.000010476 0.000005232 0.000018469 0.000013239 -0.000005829 0.000012063 0.000007748 -0.000004586 0.000011501 -0.000003631 -0.000004104 -0.000049623 1024.6753999999999 AuxInfo=1/0/N:4,5,6,9,11,10,12,1,7,8,3,2,15,16,17,20,22,21,23,13,18,19,14,24/E:(2,3,4,5,6)(7,8,9,10,11)(14,15,16,17,18)(19,20,21,22,23)/CRV:1.6,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,24.1/rA:24nB6B6B6B6B6B6B6B6B6B6B6B6BrBrBrBrBrBrBrBrBrBrBrO1/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2;/rC:1.4483,.4723,-.9957;-.0002,-.0001,-1.9946;-.9165,-1.2252,-.9853;.0001,-.0001,1.447;.9075,1.2145,.5259;-.8706,1.2407,.4941;-1.434,.4716,-1.0143;.8605,-1.2393,-1.0158;1.4371,-.4817,.4948;-.0282,-1.5155,.5132;-1.4451,-.4573,.5151;.0421,1.5218,-.9971;3.1225,.9779,-1.8852;-1.9607,-2.6249,-1.8798;.0002,-.0002,3.4069;1.9525,2.6156,1.418;-1.8953,2.6703,1.3615;-3.0928,1.0437,-1.8925;1.8794,-2.6681,-1.8935;3.0982,-1.0596,1.3626;-.0304,-3.2682,1.3944;-3.1241,-.9579,1.3977;.0508,3.2711,-1.8856;-.0017,-.0022,-3.3458; Gaussian 16 GINC-CLARA30 MY119NOKO Title AS64L-G16RevC.01 66 C1[X(B12Br11O)] UB3LYP def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/def2TZVPP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1024.6753999999999 AuxInfo=1/0/N:4,5,6,9,11,10,12,1,7,8,3,2,15,16,17,20,22,21,23,13,18,19,14,24/E:(2,3,4,5,6)(7,8,9,10,11)(14,15,16,17,18)(19,20,21,22,23)/CRV:1.6,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,24.1/rA:24nB6B6B6B6B6B6B6B6B6B6B6B6BrBrBrBrBrBrBrBrBrBrBrO1/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2;/rC:1.4483,.4723,-.9957;-.0002,-.0001,-1.9946;-.9165,-1.2252,-.9853;.0001,-.0001,1.447;.9075,1.2145,.5259;-.8706,1.2407,.4941;-1.434,.4716,-1.0143;.8605,-1.2393,-1.0158;1.4371,-.4817,.4948;-.0282,-1.5155,.5132;-1.4451,-.4573,.5151;.0421,1.5218,-.9971;3.1225,.9779,-1.8852;-1.9607,-2.6249,-1.8798;.0002,-.0002,3.4069;1.9525,2.6156,1.418;-1.8953,2.6703,1.3615;-3.0928,1.0437,-1.8925;1.8794,-2.6681,-1.8935;3.0982,-1.0596,1.3626;-.0304,-3.2682,1.3944;-3.1241,-.9579,1.3977;.0508,3.2711,-1.8856;-.0017,-.0022,-3.3458; Title Redundant internal coordinates found in file. (old form). Charge = -2 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 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 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 1.8219 1.7773 1.8099 1.7697 1.7546 1.962 1.8328 1.7997 1.7985 1.8201 1.3512 1.7742 1.7773 1.766 1.7665 1.9621 1.7739 1.7905 1.7899 1.7803 1.7794 1.9599 1.7785 1.7772 1.7784 1.9623 1.7845 1.7927 1.7708 1.9611 1.7894 1.8117 1.9622 1.7856 1.7899 1.9622 1.7934 1.9612 1.7685 1.9617 1.9618 1.962 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 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 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 23 109.6144 108.4794 119.7844 107.7914 122.6961 107.7782 121.0527 108.5416 121.7427 121.963 105.5979 105.478 123.3348 105.5903 123.3032 105.3918 122.971 105.4701 122.9318 123.3262 109.0079 109.0706 119.4616 107.3946 108.5313 121.3008 108.4965 121.2401 122.4996 122.5548 108.5791 108.627 121.2842 107.0812 107.6384 122.161 107.7177 122.1388 121.6316 121.5823 108.3182 107.162 121.6867 108.307 121.6811 108.1631 122.0053 107.1522 122.0508 121.6707 107.7432 107.9109 121.5918 108.9319 107.833 121.6824 121.5374 108.9905 121.1833 121.7403 108.7725 109.5386 120.4053 107.8339 108.4549 122.1909 121.3061 107.3269 121.9121 121.6067 108.4842 107.3211 121.6629 108.8183 109.4878 120.4521 107.7584 122.1859 121.3115 121.8426 107.9461 108.9405 121.7473 107.7556 121.5924 108.8774 107.847 121.7305 121.5213 121.1713 108.2489 107.9074 121.8315 107.9877 121.6652 107.8403 121.4745 108.0403 121.372 122.2244 108.2679 107.8122 121.8236 108.0115 121.6751 108.0577 121.4187 107.7414 121.486 122.2421 108.5115 107.8358 122.0102 109.6453 108.4696 119.8281 107.7249 122.664 121.6768 121.0716 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 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 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 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 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 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 -61.3699 -0.4568 148.6396 2.6396 63.5527 -147.3509 148.7807 -150.3062 -1.2098 63.0683 -0.8211 -148.2264 0.051 -63.8384 148.7563 -148.1301 147.9805 0.5752 62.3446 -0.3428 -147.6556 -1.4985 -64.1858 148.5013 -148.848 148.4647 1.1519 -65.4724 -2.3158 146.5377 -0.5949 62.5617 -148.5847 149.1804 -147.663 1.1905 63.3419 0.1212 -147.0734 0.0267 -63.1939 149.6114 -149.6687 147.1107 -0.084 -2.0248 61.9341 -149.9412 -62.051 1.9079 150.0325 147.9777 -148.0634 0.0613 1.5665 -62.5755 148.2634 64.0418 -0.1002 -149.2614 -147.6717 148.1863 -0.9749 -63.9829 0.1563 149.1662 -1.4288 62.7105 -148.2796 147.7149 -148.1459 0.864 61.4019 -2.6189 -148.6863 0.3538 -63.667 150.2656 -148.6356 147.3436 1.2762 -64.623 -2.2131 147.4348 -0.4816 61.9282 -148.4239 149.6321 -147.958 1.6899 2.2894 64.6616 -147.5215 -61.879 0.4931 148.31 148.0593 -149.5685 -1.7516 64.2481 0.6636 -146.9593 0.6759 -62.9086 149.4685 -149.0052 147.4103 -0.2127 -64.116 -0.4924 147.0514 -0.6433 62.9803 -149.4759 148.9426 -147.4339 0.11 0.2639 62.9008 -148.4434 -62.9658 -0.3289 148.3268 148.6576 -148.7055 -0.0498 63.8181 -0.9063 -148.8819 0.3079 -64.4165 147.6079 -147.9042 147.3714 -0.6042 0.9228 -63.7378 148.9724 64.4237 -0.2369 -147.5268 -147.3635 147.9759 0.686 -63.928 -0.4785 147.2171 -0.6061 62.8434 -149.4609 147.8094 -148.7411 -1.0455 63.8522 0.5141 -147.2597 0.5425 -62.7955 149.4307 -147.8837 148.7783 1.0044 1.8077 65.4225 -147.678 -61.1847 2.4301 149.3296 149.0862 -147.299 -0.3995 61.2378 -2.3523 -149.3253 -1.7479 -65.3381 147.6889 -149.0497 147.3602 0.3872 -63.0362 0.018 148.0696 0.8512 63.9054 -148.043 148.3041 -148.6417 -0.59 -65.2725 0.1038 148.3867 -2.1321 63.2442 -148.473 147.4061 -147.2176 1.0652 -64.927 -1.5774 147.3711 -1.1836 62.166 -148.8855 147.9754 -148.675 0.2736 0.5515 65.5287 -149.1545 -62.5755 2.4017 147.7185 148.4698 -146.553 -1.2362 63.6435 0.0075 -148.5096 -0.4963 -64.1323 147.3507 -147.7453 148.6187 0.1017 1.3009 -62.474 148.8643 64.0707 0.2957 -148.366 -148.559 147.6661 -0.9957 65.1768 2.0074 -147.5054 -0.1551 -63.3244 147.1628 -148.3103 148.5204 -0.9924 0.5035 64.1027 -147.2661 -63.7551 -0.1559 148.4753 147.7449 -148.6559 -0.0248 1.025 -62.3672 148.8266 64.765 1.3728 -147.4334 -148.0406 148.5672 -0.239 -63.0434 0.09 148.3176 0.1268 63.2603 -148.5122 148.611 -148.2555 -0.0279 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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. 0.00008 0.00985 0.01137 0.01231 0.01253 0.01259 0.01372 0.01392 0.01419 0.01488 0.01507 0.01564 0.01604 0.01665 0.01683 0.01746 0.01751 0.01786 0.01828 0.01831 0.01852 0.01857 0.01890 0.01907 0.01956 0.01993 0.02042 0.02054 0.02071 0.02132 0.02619 0.02689 0.02787 0.03525 0.03570 0.03630 0.03692 0.03755 0.03794 0.03818 0.03870 0.05369 0.05521 0.05843 0.05934 0.06168 0.06618 0.06670 0.06919 0.07756 0.07771 0.07878 0.08086 0.08989 0.16421 0.16430 0.16497 0.16636 0.16648 0.16686 0.16688 0.16720 0.16758 0.16802 0.17102 0.35833 Angle between quadratic step and forces= 56.96 degrees. 1 2 0.00030074 0.00000014 0.00000021 0.00000016 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 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 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 3.44282 3.35865 3.42020 3.34425 3.31581 3.70771 3.46354 3.40101 3.39873 3.43950 2.55337 3.35282 3.35858 3.33730 3.33814 3.70780 3.35225 3.38351 3.38240 3.36423 3.36259 3.70370 3.36086 3.35847 3.36071 3.70830 3.37217 3.38770 3.34625 3.70597 3.38156 3.42358 3.70800 3.37429 3.38249 3.70796 3.38910 3.70606 3.34201 3.70708 3.70723 3.70771 1.91313 1.89332 2.09063 1.88131 2.14145 1.88108 2.11277 1.89441 2.12481 2.12866 1.84303 1.84094 2.15260 1.84290 2.15205 1.83943 2.14625 1.84080 2.14556 2.15245 1.90255 1.90364 2.08500 1.87439 1.89423 2.11710 1.89362 2.11604 2.13802 2.13898 1.89506 1.89590 2.11681 1.86892 1.87864 2.13211 1.88003 2.13172 2.12287 2.12201 1.89051 1.87033 2.12383 1.89031 2.12374 1.88780 2.12939 1.87016 2.13019 2.12355 1.88047 1.88340 2.12218 1.90122 1.88204 2.12376 2.12123 1.90224 2.11505 2.12477 1.89844 1.91181 2.10147 1.88206 1.89289 2.13263 2.11719 1.87321 2.12777 2.12244 1.89341 1.87311 2.12342 1.89924 1.91092 2.10229 1.88074 2.13255 2.11729 2.12655 1.88401 1.90137 2.12489 1.88069 2.12219 1.90027 1.88229 2.12460 2.12095 2.11484 1.88930 1.88334 2.12636 1.88474 2.12346 1.88217 2.12013 1.88566 2.11834 2.13322 1.88963 1.88168 2.12622 1.88516 2.12363 1.88596 2.11916 1.88044 2.12033 2.13353 1.89388 1.88209 2.12948 1.91367 1.89315 2.09139 1.88015 2.14089 2.12366 2.11310 -1.07111 -0.00797 2.59425 0.04607 1.10920 -2.57176 2.59671 -2.62334 -0.02111 1.10075 -0.01433 -2.58704 0.00089 -1.11419 2.59629 -2.58536 2.58275 0.01004 1.08812 -0.00598 -2.57708 -0.02615 -1.12025 2.59184 -2.59789 2.59120 0.02010 -1.14271 -0.04042 2.55757 -0.01038 1.09191 -2.59329 2.60369 -2.57721 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-1.11287 2.59924 1.12459 -0.00397 -2.57505 -2.57202 2.58260 0.01152 -1.11557 -0.00903 2.56929 -0.00983 1.09671 -2.60815 2.58029 -2.59635 -0.01803 1.11515 0.00940 -2.56981 0.00946 -1.09629 2.60768 -2.58076 2.59668 0.01746 0.03129 1.14154 -2.57822 -1.06791 0.04234 2.60576 2.60182 -2.57111 -0.00769 1.06828 -0.04176 -2.60561 -0.03100 -1.14103 2.57830 -2.60160 2.57154 0.00769 -1.09999 0.00024 2.58476 0.01488 1.11511 -2.58355 2.58804 -2.59491 -0.01039 -1.13853 0.00255 2.58930 -0.03671 1.10437 -2.59207 2.57351 -2.56859 0.01815 -1.13256 -0.02671 2.57192 -0.01999 1.08586 -2.59870 2.58367 -2.59367 0.00496 0.00969 1.14332 -2.60355 -1.09195 0.04169 2.57801 2.59143 -2.55812 -0.02180 1.11108 0.00086 -2.59173 -0.00912 -1.11935 2.57125 -2.57856 2.59440 0.00181 0.02381 -1.08963 2.59835 1.11893 0.00549 -2.58971 -2.59322 2.57652 -0.01869 1.13778 0.03581 -2.57429 -0.00297 -1.10494 2.56814 -2.58869 2.59252 -0.01758 0.00918 1.11907 -2.57033 -1.11199 -0.00210 2.59168 2.57832 -2.59497 -0.00119 0.01881 -1.08735 2.59820 1.13134 0.02518 -2.57245 -2.58433 2.59270 -0.00493 -1.10125 0.00075 2.58861 0.00095 1.10294 -2.59238 2.59300 -2.58819 -0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000010 0.002355 0.000301 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.775174e-07 def2TZVPP (5D, 7F) 1073 A 931 A 931 1917 1073 228 227 11444.1054974595 24 24 24 1.00e+00 60 F 0.000000 1.821861 0.000000 2.911033 1.832825 0.000000 2.878811 3.441606 2.873546 0.000000 1.777323 2.941427 3.400400 1.773932 0.000000 2.861352 2.913838 2.876028 1.790474 1.778491 0.000000 2.882408 1.799736 1.774235 2.887479 2.899437 1.784474 0.000000 1.809894 1.798532 1.777282 2.888143 2.898340 3.380372 2.862170 0.000000 1.769702 2.914601 2.878013 1.789890 1.777228 2.879609 3.380776 1.785598 0.000000 2.899764 2.930278 1.766021 1.780275 2.885937 2.882165 2.873749 1.789939 1.793435 0.000000 3.393960 2.931778 1.766466 1.779407 2.886098 1.792692 1.789446 2.875959 2.882451 1.768514 0.000000 1.754649 1.820104 2.909491 2.879493 1.778413 1.770760 1.811679 2.879900 2.861032 3.392819 2.900918 0.000000 1.962035 3.274140 4.687974 4.670032 3.282663 4.655600 4.666549 3.284627 3.261125 4.679363 5.355790 3.251659 0.000000 4.689993 3.278182 1.962083 4.669335 5.362379 4.665515 3.258044 3.259690 4.666657 3.269882 3.271127 4.688887 6.230533 0.000000 4.658757 5.401518 4.651066 1.959912 3.255600 3.283736 4.671959 4.672888 3.282880 3.266569 3.265041 4.659797 6.221898 6.219649 0.000000 3.267065 4.722291 5.362668 3.264062 1.962349 3.273109 4.688379 4.687849 3.272740 4.669864 4.669174 3.267749 3.868032 7.324695 3.822294 0.000000 4.644047 4.688792 4.651890 3.275773 3.266908 1.961116 3.269749 5.341395 4.668076 4.661160 3.271146 3.261180 6.211521 6.208790 3.861150 3.848549 0.000000 4.663999 3.265555 3.272225 4.669966 4.677656 3.267009 1.962190 4.648597 5.342900 4.661454 3.280930 3.295219 6.215704 3.839286 6.224234 6.235817 3.829952 0.000000 3.294560 3.265265 3.274752 4.670056 4.676874 5.342488 4.648628 1.962167 3.268039 3.280232 4.662847 4.662029 3.852106 3.840429 6.224462 6.236078 7.303540 6.204892 0.000000 3.260425 4.689705 4.653754 3.275323 3.266628 4.668706 5.341828 3.270500 1.961165 3.271635 4.660781 4.644455 3.834011 6.209348 3.859975 3.850034 6.232722 7.303990 3.830757 0.000000 4.678761 4.708148 3.259068 3.268688 4.661371 4.674047 4.664545 3.273961 3.275327 1.961702 3.267388 5.354270 6.223002 3.854906 3.838087 6.208970 6.224481 6.226893 3.849402 3.829787 0.000000 5.355502 4.709941 3.259395 3.268168 4.661853 3.275505 3.273788 4.667031 4.674108 3.267736 1.961780 4.680688 7.317444 3.856756 3.836103 6.208214 3.830778 3.851319 6.228372 6.223274 3.861170 0.000000 3.252401 3.273362 4.686477 4.670046 3.283105 3.260991 3.286467 4.664348 4.655241 5.354644 4.679930 1.962036 3.833312 6.229686 6.222126 3.867732 3.832930 3.852779 6.214357 6.212241 7.316212 6.224474 0.000000 2.801858 1.351186 2.811490 4.792790 4.158960 4.128467 2.776971 2.775369 4.129151 4.145191 4.146916 2.800140 3.585358 3.586802 6.752702 5.776219 5.734602 3.572211 3.571382 5.735483 5.756417 5.758735 3.584616 0.000000 B12Br11O(2-,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 1024.6753999999999 AuxInfo=1/0/N:4,5,6,9,11,10,12,1,7,8,3,2,15,16,17,20,22,21,23,13,18,19,14,24/E:(2,3,4,5,6)(7,8,9,10,11)(14,15,16,17,18)(19,20,21,22,23)/CRV:1.6,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,24.1/rA:24nB6B6B6B6B6B6B6B6B6B6B6B6BrBrBrBrBrBrBrBrBrBrBrO1/rB:s1;s2;;s1s4;s4s5;s2s3s6;s1s2s3;s1s4s5s8;s3s4s8s9;s3s4s6s7s10;s1s2s5s6s7;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2;/rC:-1.3989,.6028,-.9736;.0009,.0004,-1.9721;1.4978,.3143,-.9622;-.0006,-.0003,1.4695;-1.4839,-.3122,.5478;-.1666,-1.5067,.516;.765,-1.3013,-.992;.1734,1.4991,-.9928;-.7606,1.311,.5174;1.0224,1.1187,.5364;1.3866,-.6119,.5379;-1.0369,-1.1141,-.9753;-2.9893,1.3298,-1.8633;3.2068,.6751,-1.856;-.0012,-.0008,3.4294;-3.1944,-.6735,1.4391;-.3424,-3.2571,1.3828;1.6324,-2.8265,-1.8704;.353,3.2451,-1.8699;-1.6258,2.8421,1.3853;2.1819,2.4325,1.4184;2.9773,-1.3459,1.4208;-2.199,-2.4211,-1.8646;.0039,.0015,-3.3233; 0.0652872 0.0652851 0.0581539 2 -28690.4883079 0.7563 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.27D-13 1.33D-09 XBig12= 1.12D+03 1.18D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.27D-13 1.33D-09 XBig12= 3.54D+02 3.03D+00. 72 vectors produced by pass 2 Test12= 4.27D-13 1.33D-09 XBig12= 2.64D+01 1.23D+00. 72 vectors produced by pass 3 Test12= 4.27D-13 1.33D-09 XBig12= 6.99D-01 1.27D-01. 72 vectors produced by pass 4 Test12= 4.27D-13 1.33D-09 XBig12= 1.52D-02 1.35D-02. 72 vectors produced by pass 5 Test12= 4.27D-13 1.33D-09 XBig12= 3.58D-04 1.59D-03. 72 vectors produced by pass 6 Test12= 4.27D-13 1.33D-09 XBig12= 4.58D-06 2.29D-04. 71 vectors produced by pass 7 Test12= 4.27D-13 1.33D-09 XBig12= 5.06D-08 1.81D-05. 35 vectors produced by pass 8 Test12= 4.27D-13 1.33D-09 XBig12= 4.28D-10 1.25D-06. 4 vectors produced by pass 9 Test12= 4.27D-13 1.33D-09 XBig12= 4.35D-12 1.36D-07. 3 vectors produced by pass 10 Test12= 4.27D-13 1.33D-09 XBig12= 7.56D-13 5.89D-08. 3 vectors produced by pass 11 Test12= 4.27D-13 1.33D-09 XBig12= 3.82D-12 9.34D-08. 3 vectors produced by pass 12 Test12= 4.27D-13 1.33D-09 XBig12= 1.09D-12 8.42D-08. 3 vectors produced by pass 13 Test12= 4.27D-13 1.33D-09 XBig12= 5.17D-13 3.81D-08. 3 vectors produced by pass 14 Test12= 4.27D-13 1.33D-09 XBig12= 8.63D-13 6.55D-08. 3 vectors produced by pass 15 Test12= 4.27D-13 1.33D-09 XBig12= 2.00D-13 2.06D-08. 3 vectors produced by pass 16 Test12= 4.27D-13 1.33D-09 XBig12= 7.90D-13 4.56D-08. 3 vectors produced by pass 17 Test12= 4.27D-13 1.33D-09 XBig12= 2.22D-13 2.00D-08. 3 vectors produced by pass 18 Test12= 4.27D-13 1.33D-09 XBig12= 1.49D-12 7.95D-08. 3 vectors produced by pass 19 Test12= 4.27D-13 1.33D-09 XBig12= 7.82D-14 9.63D-09. 3 vectors produced by pass 20 Test12= 4.27D-13 1.33D-09 XBig12= 1.30D-12 5.10D-08. 3 vectors produced by pass 21 Test12= 4.27D-13 1.33D-09 XBig12= 8.37D-14 1.18D-08. 3 vectors produced by pass 22 Test12= 4.27D-13 1.33D-09 XBig12= 1.32D-12 5.94D-08. 3 vectors produced by pass 23 Test12= 4.27D-13 1.33D-09 XBig12= 5.43D-14 9.24D-09. 3 vectors produced by pass 24 Test12= 4.27D-13 1.33D-09 XBig12= 5.03D-13 4.01D-08. 3 vectors produced by pass 25 Test12= 4.27D-13 1.33D-09 XBig12= 6.37D-14 9.66D-09. 3 vectors produced by pass 26 Test12= 4.27D-13 1.33D-09 XBig12= 5.38D-13 3.58D-08. 3 vectors produced by pass 27 Test12= 4.27D-13 1.33D-09 XBig12= 1.75D-13 1.57D-08. 3 vectors produced by pass 28 Test12= 4.27D-13 1.33D-09 XBig12= 2.02D-13 2.20D-08. 3 vectors produced by pass 29 Test12= 4.27D-13 1.33D-09 XBig12= 1.01D-13 1.22D-08. 3 vectors produced by pass 30 Test12= 4.27D-13 1.33D-09 XBig12= 1.63D-13 1.83D-08. 3 vectors produced by pass 31 Test12= 4.27D-13 1.33D-09 XBig12= 9.38D-14 1.16D-08. 3 vectors produced by pass 32 Test12= 4.27D-13 1.33D-09 XBig12= 4.64D-13 2.44D-08. 3 vectors produced by pass 33 Test12= 4.27D-13 1.33D-09 XBig12= 4.45D-14 9.76D-09. 3 vectors produced by pass 34 Test12= 4.27D-13 1.33D-09 XBig12= 1.93D-13 2.39D-08. 3 vectors produced by pass 35 Test12= 4.27D-13 1.33D-09 XBig12= 1.13D-13 1.87D-08. 3 vectors produced by pass 36 Test12= 4.27D-13 1.33D-09 XBig12= 3.07D-13 4.11D-08. 3 vectors produced by pass 37 Test12= 4.27D-13 1.33D-09 XBig12= 4.23D-14 7.58D-09. 3 vectors produced by pass 38 Test12= 4.27D-13 1.33D-09 XBig12= 2.22D-13 2.45D-08. 3 vectors produced by pass 39 Test12= 4.27D-13 1.33D-09 XBig12= 8.72D-14 1.45D-08. 3 vectors produced by pass 40 Test12= 4.27D-13 1.33D-09 XBig12= 2.23D-13 1.89D-08. 3 vectors produced by pass 41 Test12= 4.27D-13 1.33D-09 XBig12= 1.34D-13 1.38D-08. 3 vectors produced by pass 42 Test12= 4.27D-13 1.33D-09 XBig12= 1.50D-13 1.96D-08. 3 vectors produced by pass 43 Test12= 4.27D-13 1.33D-09 XBig12= 1.07D-13 1.34D-08. 3 vectors produced by pass 44 Test12= 4.27D-13 1.33D-09 XBig12= 9.72D-14 1.26D-08. 3 vectors produced by pass 45 Test12= 4.27D-13 1.33D-09 XBig12= 1.26D-13 1.66D-08. 3 vectors produced by pass 46 Test12= 4.27D-13 1.33D-09 XBig12= 4.47D-14 8.96D-09. 3 vectors produced by pass 47 Test12= 4.27D-13 1.33D-09 XBig12= 1.30D-13 1.45D-08. 3 vectors produced by pass 48 Test12= 4.27D-13 1.33D-09 XBig12= 1.08D-13 1.22D-08. 3 vectors produced by pass 49 Test12= 4.27D-13 1.33D-09 XBig12= 1.02D-13 1.80D-08. 3 vectors produced by pass 50 Test12= 4.27D-13 1.33D-09 XBig12= 1.12D-13 1.38D-08. 3 vectors produced by pass 51 Test12= 4.27D-13 1.33D-09 XBig12= 1.71D-13 2.20D-08. 3 vectors produced by pass 52 Test12= 4.27D-13 1.33D-09 XBig12= 3.23D-14 9.00D-09. 3 vectors produced by pass 53 Test12= 4.27D-13 1.33D-09 XBig12= 5.42D-14 1.37D-08. 3 vectors produced by pass 54 Test12= 4.27D-13 1.33D-09 XBig12= 1.96D-13 1.89D-08. 3 vectors produced by pass 55 Test12= 4.27D-13 1.33D-09 XBig12= 5.27D-14 7.58D-09. 3 vectors produced by pass 56 Test12= 4.27D-13 1.33D-09 XBig12= 1.61D-13 1.69D-08. 3 vectors produced by pass 57 Test12= 4.27D-13 1.33D-09 XBig12= 1.16D-13 1.45D-08. 3 vectors produced by pass 58 Test12= 4.27D-13 1.33D-09 XBig12= 1.16D-13 1.35D-08. 3 vectors produced by pass 59 Test12= 4.27D-13 1.33D-09 XBig12= 4.70D-14 8.68D-09. 3 vectors produced by pass 60 Test12= 4.27D-13 1.33D-09 XBig12= 2.69D-13 2.20D-08. 3 vectors produced by pass 61 Test12= 4.27D-13 1.33D-09 XBig12= 7.14D-14 9.43D-09. 3 vectors produced by pass 62 Test12= 4.27D-13 1.33D-09 XBig12= 7.89D-14 1.17D-08. 3 vectors produced by pass 63 Test12= 4.27D-13 1.33D-09 XBig12= 9.70D-14 1.32D-08. 3 vectors produced by pass 64 Test12= 4.27D-13 1.33D-09 XBig12= 4.08D-14 9.86D-09. 3 vectors produced by pass 65 Test12= 4.27D-13 1.33D-09 XBig12= 2.84D-14 7.49D-09. 3 vectors produced by pass 66 Test12= 4.27D-13 1.33D-09 XBig12= 5.12D-14 1.17D-08. 3 vectors produced by pass 67 Test12= 4.27D-13 1.33D-09 XBig12= 1.19D-13 1.60D-08. 3 vectors produced by pass 68 Test12= 4.27D-13 1.33D-09 XBig12= 4.89D-14 8.86D-09. 3 vectors produced by pass 69 Test12= 4.27D-13 1.33D-09 XBig12= 5.52D-14 9.51D-09. 3 vectors produced by pass 70 Test12= 4.27D-13 1.33D-09 XBig12= 6.91D-14 9.72D-09. 3 vectors produced by pass 71 Test12= 4.27D-13 1.33D-09 XBig12= 8.89D-14 1.10D-08. 3 vectors produced by pass 72 Test12= 4.27D-13 1.33D-09 XBig12= 8.90D-14 1.61D-08. 3 vectors produced by pass 73 Test12= 4.27D-13 1.33D-09 XBig12= 4.69D-14 9.23D-09. 3 vectors produced by pass 74 Test12= 4.27D-13 1.33D-09 XBig12= 9.30D-14 1.29D-08. 3 vectors produced by pass 75 Test12= 4.27D-13 1.33D-09 XBig12= 7.30D-14 1.13D-08. 3 vectors produced by pass 76 Test12= 4.27D-13 1.33D-09 XBig12= 1.14D-13 1.41D-08. 3 vectors produced by pass 77 Test12= 4.27D-13 1.33D-09 XBig12= 7.63D-14 1.18D-08. 3 vectors produced by pass 78 Test12= 4.27D-13 1.33D-09 XBig12= 1.20D-13 1.34D-08. 3 vectors produced by pass 79 Test12= 4.27D-13 1.33D-09 XBig12= 8.00D-14 1.09D-08. 3 vectors produced by pass 80 Test12= 4.27D-13 1.33D-09 XBig12= 1.36D-13 1.78D-08. 3 vectors produced by pass 81 Test12= 4.27D-13 1.33D-09 XBig12= 9.21D-14 1.21D-08. 3 vectors produced by pass 82 Test12= 4.27D-13 1.33D-09 XBig12= 1.03D-13 1.17D-08. 3 vectors produced by pass 83 Test12= 4.27D-13 1.33D-09 XBig12= 9.37D-14 1.39D-08. 3 vectors produced by pass 84 Test12= 4.27D-13 1.33D-09 XBig12= 9.95D-14 1.86D-08. 3 vectors produced by pass 85 Test12= 4.27D-13 1.33D-09 XBig12= 3.31D-14 6.77D-09. 3 vectors produced by pass 86 Test12= 4.27D-13 1.33D-09 XBig12= 1.56D-13 1.52D-08. 3 vectors produced by pass 87 Test12= 4.27D-13 1.33D-09 XBig12= 5.90D-14 1.06D-08. 3 vectors produced by pass 88 Test12= 4.27D-13 1.33D-09 XBig12= 9.44D-14 1.26D-08. 3 vectors produced by pass 89 Test12= 4.27D-13 1.33D-09 XBig12= 8.80D-14 1.12D-08. 3 vectors produced by pass 90 Test12= 4.27D-13 1.33D-09 XBig12= 4.66D-14 8.84D-09. 3 vectors produced by pass 91 Test12= 4.27D-13 1.33D-09 XBig12= 8.82D-14 1.27D-08. 3 vectors produced by pass 92 Test12= 4.27D-13 1.33D-09 XBig12= 5.40D-14 9.31D-09. 3 vectors produced by pass 93 Test12= 4.27D-13 1.33D-09 XBig12= 1.06D-13 1.35D-08. 3 vectors produced by pass 94 Test12= 4.27D-13 1.33D-09 XBig12= 7.67D-14 1.52D-08. 3 vectors produced by pass 95 Test12= 4.27D-13 1.33D-09 XBig12= 1.39D-13 1.45D-08. 3 vectors produced by pass 96 Test12= 4.27D-13 1.33D-09 XBig12= 8.68D-14 1.17D-08. 3 vectors produced by pass 97 Test12= 4.27D-13 1.33D-09 XBig12= 1.82D-13 1.88D-08. 3 vectors produced by pass 98 Test12= 4.27D-13 1.33D-09 XBig12= 1.33D-14 3.81D-09. 3 vectors produced by pass 99 Test12= 4.27D-13 1.33D-09 XBig12= 2.52D-13 1.81D-08. 3 vectors produced by pass100 Test12= 4.27D-13 1.33D-09 XBig12= 2.31D-14 6.28D-09. 3 vectors produced by pass101 Test12= 4.27D-13 1.33D-09 XBig12= 9.02D-14 1.12D-08. 3 vectors produced by pass102 Test12= 4.27D-13 1.33D-09 XBig12= 5.09D-14 9.43D-09. 3 vectors produced by pass103 Test12= 4.27D-13 1.33D-09 XBig12= 9.52D-14 1.14D-08. 3 vectors produced by pass104 Test12= 4.27D-13 1.33D-09 XBig12= 5.60D-14 9.11D-09. 3 vectors produced by pass105 Test12= 4.27D-13 1.33D-09 XBig12= 7.22D-14 1.02D-08. 3 vectors produced by pass106 Test12= 4.27D-13 1.33D-09 XBig12= 2.72D-14 7.07D-09. 3 vectors produced by pass107 Test12= 4.27D-13 1.33D-09 XBig12= 8.00D-14 9.46D-09. 3 vectors produced by pass108 Test12= 4.27D-13 1.33D-09 XBig12= 7.76D-14 1.01D-08. 3 vectors produced by pass109 Test12= 4.27D-13 1.33D-09 XBig12= 9.65D-14 1.35D-08. 3 vectors produced by pass110 Test12= 4.27D-13 1.33D-09 XBig12= 5.14D-14 8.34D-09. 3 vectors produced by pass111 Test12= 4.27D-13 1.33D-09 XBig12= 6.08D-14 9.16D-09. 3 vectors produced by pass112 Test12= 4.27D-13 1.33D-09 XBig12= 4.41D-14 7.42D-09. 3 vectors produced by pass113 Test12= 4.27D-13 1.33D-09 XBig12= 9.63D-14 1.16D-08. 3 vectors produced by pass114 Test12= 4.27D-13 1.33D-09 XBig12= 4.55D-14 9.50D-09. 3 vectors produced by pass115 Test12= 4.27D-13 1.33D-09 XBig12= 7.96D-14 9.16D-09. 3 vectors produced by pass116 Test12= 4.27D-13 1.33D-09 XBig12= 2.98D-14 5.67D-09. 3 vectors produced by pass117 Test12= 4.27D-13 1.33D-09 XBig12= 1.60D-13 1.50D-08. 3 vectors produced by pass118 Test12= 4.27D-13 1.33D-09 XBig12= 4.07D-14 7.11D-09. 3 vectors produced by pass119 Test12= 4.27D-13 1.33D-09 XBig12= 9.27D-14 1.10D-08. 3 vectors produced by pass120 Test12= 4.27D-13 1.33D-09 XBig12= 5.79D-14 1.03D-08. 3 vectors produced by pass121 Test12= 4.27D-13 1.33D-09 XBig12= 4.81D-14 7.07D-09. 3 vectors produced by pass122 Test12= 4.27D-13 1.33D-09 XBig12= 4.59D-14 7.24D-09. 3 vectors produced by pass123 Test12= 4.27D-13 1.33D-09 XBig12= 7.49D-14 9.17D-09. 3 vectors produced by pass124 Test12= 4.27D-13 1.33D-09 XBig12= 4.59D-14 6.83D-09. 3 vectors produced by pass125 Test12= 4.27D-13 1.33D-09 XBig12= 1.30D-13 1.48D-08. 3 vectors produced by pass126 Test12= 4.27D-13 1.33D-09 XBig12= 7.36D-14 9.87D-09. 3 vectors produced by pass127 Test12= 4.27D-13 1.33D-09 XBig12= 7.06D-14 8.76D-09. 3 vectors produced by pass128 Test12= 4.27D-13 1.33D-09 XBig12= 1.15D-13 1.46D-08. 3 vectors produced by pass129 Test12= 4.27D-13 1.33D-09 XBig12= 5.38D-14 7.45D-09. 3 vectors produced by pass130 Test12= 4.27D-13 1.33D-09 XBig12= 8.83D-14 1.08D-08. 3 vectors produced by pass131 Test12= 4.27D-13 1.33D-09 XBig12= 3.50D-14 6.15D-09. 3 vectors produced by pass132 Test12= 4.27D-13 1.33D-09 XBig12= 1.81D-13 1.54D-08. 3 vectors produced by pass133 Test12= 4.27D-13 1.33D-09 XBig12= 4.22D-14 7.64D-09. 3 vectors produced by pass134 Test12= 4.27D-13 1.33D-09 XBig12= 9.29D-14 1.07D-08. 3 vectors produced by pass135 Test12= 4.27D-13 1.33D-09 XBig12= 3.52D-14 6.04D-09. 3 vectors produced by pass136 Test12= 4.27D-13 1.33D-09 XBig12= 4.99D-14 9.60D-09. 3 vectors produced by pass137 Test12= 4.27D-13 1.33D-09 XBig12= 9.74D-14 1.15D-08. 3 vectors produced by pass138 Test12= 4.27D-13 1.33D-09 XBig12= 1.14D-13 1.45D-08. 3 vectors produced by pass139 Test12= 4.27D-13 1.33D-09 XBig12= 9.82D-14 1.19D-08. 3 vectors produced by pass140 Test12= 4.27D-13 1.33D-09 XBig12= 1.21D-13 1.44D-08. 3 vectors produced by pass141 Test12= 4.27D-13 1.33D-09 XBig12= 5.44D-14 1.05D-08. 3 vectors produced by pass142 Test12= 4.27D-13 1.33D-09 XBig12= 1.08D-13 1.09D-08. 3 vectors produced by pass143 Test12= 4.27D-13 1.33D-09 XBig12= 9.44D-14 1.06D-08. 3 vectors produced by pass144 Test12= 4.27D-13 1.33D-09 XBig12= 1.13D-13 1.06D-08. 3 vectors produced by pass145 Test12= 4.27D-13 1.33D-09 XBig12= 3.99D-14 7.09D-09. 3 vectors produced by pass146 Test12= 4.27D-13 1.33D-09 XBig12= 6.97D-14 9.24D-09. 3 vectors produced by pass147 Test12= 4.27D-13 1.33D-09 XBig12= 8.76D-14 1.10D-08. 3 vectors produced by pass148 Test12= 4.27D-13 1.33D-09 XBig12= 1.03D-13 1.15D-08. 3 vectors produced by pass149 Test12= 4.27D-13 1.33D-09 XBig12= 6.01D-14 7.72D-09. 3 vectors produced by pass150 Test12= 4.27D-13 1.33D-09 XBig12= 1.19D-13 1.05D-08. 3 vectors produced by pass151 Test12= 4.27D-13 1.33D-09 XBig12= 7.43D-14 1.05D-08. 3 vectors produced by pass152 Test12= 4.27D-13 1.33D-09 XBig12= 8.07D-14 8.99D-09. 3 vectors produced by pass153 Test12= 4.27D-13 1.33D-09 XBig12= 1.26D-13 1.34D-08. 3 vectors produced by pass154 Test12= 4.27D-13 1.33D-09 XBig12= 7.41D-14 1.06D-08. 3 vectors produced by pass155 Test12= 4.27D-13 1.33D-09 XBig12= 1.09D-13 1.12D-08. 3 vectors produced by pass156 Test12= 4.27D-13 1.33D-09 XBig12= 4.94D-14 7.01D-09. 3 vectors produced by pass157 Test12= 4.27D-13 1.33D-09 XBig12= 1.31D-13 1.23D-08. 3 vectors produced by pass158 Test12= 4.27D-13 1.33D-09 XBig12= 3.71D-14 7.72D-09. 3 vectors produced by pass159 Test12= 4.27D-13 1.33D-09 XBig12= 1.74D-13 1.50D-08. 3 vectors produced by pass160 Test12= 4.27D-13 1.33D-09 XBig12= 6.57D-14 9.11D-09. 3 vectors produced by pass161 Test12= 4.27D-13 1.33D-09 XBig12= 1.56D-13 1.45D-08. 3 vectors produced by pass162 Test12= 4.27D-13 1.33D-09 XBig12= 6.20D-14 8.77D-09. 3 vectors produced by pass163 Test12= 4.27D-13 1.33D-09 XBig12= 1.51D-13 1.62D-08. 3 vectors produced by pass164 Test12= 4.27D-13 1.33D-09 XBig12= 5.19D-14 7.41D-09. 3 vectors produced by pass165 Test12= 4.27D-13 1.33D-09 XBig12= 9.30D-14 1.20D-08. 3 vectors produced by pass166 Test12= 4.27D-13 1.33D-09 XBig12= 5.15D-14 6.49D-09. 3 vectors produced by pass167 Test12= 4.27D-13 1.33D-09 XBig12= 1.19D-13 1.11D-08. 3 vectors produced by pass168 Test12= 4.27D-13 1.33D-09 XBig12= 6.30D-14 8.51D-09. 3 vectors produced by pass169 Test12= 4.27D-13 1.33D-09 XBig12= 2.18D-13 1.37D-08. 3 vectors produced by pass170 Test12= 4.27D-13 1.33D-09 XBig12= 8.22D-14 1.06D-08. 3 vectors produced by pass171 Test12= 4.27D-13 1.33D-09 XBig12= 1.36D-13 1.26D-08. 3 vectors produced by pass172 Test12= 4.27D-13 1.33D-09 XBig12= 7.11D-14 1.00D-08. 3 vectors produced by pass173 Test12= 4.27D-13 1.33D-09 XBig12= 1.00D-13 9.50D-09. 3 vectors produced by pass174 Test12= 4.27D-13 1.33D-09 XBig12= 7.61D-14 9.37D-09. 3 vectors produced by pass175 Test12= 4.27D-13 1.33D-09 XBig12= 1.48D-13 1.17D-08. 3 vectors produced by pass176 Test12= 4.27D-13 1.33D-09 XBig12= 6.83D-14 1.06D-08. 3 vectors produced by pass177 Test12= 4.27D-13 1.33D-09 XBig12= 1.04D-13 1.22D-08. 3 vectors produced by pass178 Test12= 4.27D-13 1.33D-09 XBig12= 1.03D-13 9.67D-09. 3 vectors produced by pass179 Test12= 4.27D-13 1.33D-09 XBig12= 1.34D-13 1.39D-08. 3 vectors produced by pass180 Test12= 4.27D-13 1.33D-09 XBig12= 3.81D-14 5.28D-09. 3 vectors produced by pass181 Test12= 4.27D-13 1.33D-09 XBig12= 1.12D-13 1.25D-08. 3 vectors produced by pass182 Test12= 4.27D-13 1.33D-09 XBig12= 5.58D-14 8.86D-09. 3 vectors produced by pass183 Test12= 4.27D-13 1.33D-09 XBig12= 1.21D-13 1.20D-08. 3 vectors produced by pass184 Test12= 4.27D-13 1.33D-09 XBig12= 4.60D-14 6.14D-09. 3 vectors produced by pass185 Test12= 4.27D-13 1.33D-09 XBig12= 1.92D-13 1.37D-08. 3 vectors produced by pass186 Test12= 4.27D-13 1.33D-09 XBig12= 5.98D-14 9.12D-09. 3 vectors produced by pass187 Test12= 4.27D-13 1.33D-09 XBig12= 1.21D-13 1.25D-08. 3 vectors produced by pass188 Test12= 4.27D-13 1.33D-09 XBig12= 5.65D-14 6.78D-09. 3 vectors produced by pass189 Test12= 4.27D-13 1.33D-09 XBig12= 2.09D-13 1.44D-08. 3 vectors produced by pass190 Test12= 4.27D-13 1.33D-09 XBig12= 1.10D-13 1.11D-08. 3 vectors produced by pass191 Test12= 4.27D-13 1.33D-09 XBig12= 1.36D-13 1.19D-08. 3 vectors produced by pass192 Test12= 4.27D-13 1.33D-09 XBig12= 7.71D-14 9.63D-09. 3 vectors produced by pass193 Test12= 4.27D-13 1.33D-09 XBig12= 1.12D-13 1.14D-08. 3 vectors produced by pass194 Test12= 4.27D-13 1.33D-09 XBig12= 7.68D-14 8.59D-09. 3 vectors produced by pass195 Test12= 4.27D-13 1.33D-09 XBig12= 2.13D-13 1.44D-08. 3 vectors produced by pass196 Test12= 4.27D-13 1.33D-09 XBig12= 7.54D-14 9.03D-09. 3 vectors produced by pass197 Test12= 4.27D-13 1.33D-09 XBig12= 4.16D-14 6.51D-09. 3 vectors produced by pass198 Test12= 4.27D-13 1.33D-09 XBig12= 1.07D-13 9.49D-09. 3 vectors produced by pass199 Test12= 4.27D-13 1.33D-09 XBig12= 5.65D-14 8.20D-09. 3 vectors produced by pass200 Test12= 4.27D-13 1.33D-09 XBig12= 8.57D-14 9.11D-09. 3 vectors produced by pass201 Test12= 4.27D-13 1.33D-09 XBig12= 8.00D-14 8.48D-09. 3 vectors produced by pass202 Test12= 4.27D-13 1.33D-09 XBig12= 4.83D-14 6.56D-09. 3 vectors produced by pass203 Test12= 4.27D-13 1.33D-09 XBig12= 4.68D-14 7.43D-09. 3 vectors produced by pass204 Test12= 4.27D-13 1.33D-09 XBig12= 8.24D-14 9.15D-09. 3 vectors produced by pass205 Test12= 4.27D-13 1.33D-09 XBig12= 2.31D-13 1.56D-08. 3 vectors produced by pass206 Test12= 4.27D-13 1.33D-09 XBig12= 7.69D-14 7.93D-09. 3 vectors produced by pass207 Test12= 4.27D-13 1.33D-09 XBig12= 1.23D-13 1.29D-08. 3 vectors produced by pass208 Test12= 4.27D-13 1.33D-09 XBig12= 8.69D-14 8.20D-09. 3 vectors produced by pass209 Test12= 4.27D-13 1.33D-09 XBig12= 8.27D-14 1.01D-08. 3 vectors produced by pass210 Test12= 4.27D-13 1.33D-09 XBig12= 1.46D-13 1.32D-08. 3 vectors produced by pass211 Test12= 4.27D-13 1.33D-09 XBig12= 5.79D-14 8.38D-09. 3 vectors produced by pass212 Test12= 4.27D-13 1.33D-09 XBig12= 1.03D-13 9.58D-09. 3 vectors produced by pass213 Test12= 4.27D-13 1.33D-09 XBig12= 6.07D-14 8.02D-09. 3 vectors produced by pass214 Test12= 4.27D-13 1.33D-09 XBig12= 6.19D-14 9.02D-09. 3 vectors produced by pass215 Test12= 4.27D-13 1.33D-09 XBig12= 7.74D-14 8.88D-09. 3 vectors produced by pass216 Test12= 4.27D-13 1.33D-09 XBig12= 1.23D-13 1.07D-08. 3 vectors produced by pass217 Test12= 4.27D-13 1.33D-09 XBig12= 7.35D-14 9.97D-09. 3 vectors produced by pass218 Test12= 4.27D-13 1.33D-09 XBig12= 9.91D-14 1.07D-08. 3 vectors produced by pass219 Test12= 4.27D-13 1.33D-09 XBig12= 5.62D-14 7.79D-09. 3 vectors produced by pass220 Test12= 4.27D-13 1.33D-09 XBig12= 1.31D-13 1.19D-08. 3 vectors produced by pass221 Test12= 4.27D-13 1.33D-09 XBig12= 4.98D-14 6.97D-09. 3 vectors produced by pass222 Test12= 4.27D-13 1.33D-09 XBig12= 1.95D-13 1.58D-08. 2 vectors produced by pass223 Test12= 4.27D-13 1.33D-09 XBig12= 3.62D-14 6.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 1255 with 75 vectors. Isotropic polarizability for W= 0.000000 370.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.404 -0.197 373.447 0.046 0.014 365.338 642.742 -1.032 648.138 0.203 0.058 692.278 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 B B B B B B B B B B B B Br Br Br Br Br Br Br Br Br Br Br O 11 11 11 11 11 11 11 11 11 11 11 11 79 79 79 79 79 79 79 79 79 79 79 17 0.00372 -0.02420 -0.00288 0.00071 -0.00239 0.00235 0.01912 0.02007 0.00221 -0.00042 -0.00067 0.00482 -0.00086 -0.00057 0.00004 -0.00054 0.00033 -0.00150 -0.00154 0.00031 -0.00014 -0.00019 -0.00091 0.04592 5.32985 -34.71799 -4.12811 1.01891 -3.43274 3.36913 27.42084 28.79398 3.16714 -0.59779 -0.96029 6.91515 -0.96929 -0.63893 0.04441 -0.60947 0.37335 -1.68674 -1.72757 0.35008 -0.15611 -0.21081 -1.02273 -27.83698 1.90182 -12.38824 -1.47301 0.36357 -1.22489 1.20219 9.78444 10.27441 1.13012 -0.21331 -0.34265 2.46750 -0.34587 -0.22799 0.01585 -0.21747 0.13322 -0.60187 -0.61644 0.12492 -0.05570 -0.07522 -0.36493 -9.93293 1.77785 -11.58067 -1.37699 0.33987 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1.70394 1.71017 1.71023 1.71215 1.73101 1.73141 1.73261 1.73270 1.73495 1.74487 1.74504 1.74545 1.74615 1.74752 1.74785 1.74851 1.75602 1.75636 1.75887 1.76057 1.76107 1.76123 1.76183 1.76557 1.76564 1.76625 1.76651 1.76785 1.77450 1.77452 1.78090 1.79913 1.80002 1.80206 1.80301 1.80772 1.80801 1.81068 1.81446 1.81649 1.81876 1.82512 1.83023 1.85224 1.85435 1.86337 1.87691 1.88544 1.88584 1.88983 1.89045 1.89058 1.89769 1.89780 1.90062 1.90532 1.90926 1.90962 1.91576 1.91578 1.92174 1.92215 1.92556 1.92824 1.93007 1.94035 1.94387 1.94554 1.94721 1.94752 1.96163 1.96172 1.96991 1.97108 1.97171 1.97594 1.97867 1.98055 1.98239 1.98260 1.98287 1.98358 1.98507 1.98699 1.98936 1.98986 1.99146 1.99275 1.99329 2.00281 2.02716 2.02930 2.04065 2.04127 2.04364 2.04458 2.04471 2.05618 2.07198 2.07344 2.07709 2.08710 2.08737 2.09797 2.12800 2.12843 2.13656 2.14933 2.14995 2.15687 2.16223 2.16452 2.16515 2.16552 2.17834 2.17888 2.18312 2.18480 2.18706 2.18769 2.18811 2.19062 2.19131 2.19850 2.20070 2.21103 2.21392 2.21717 2.21922 2.21936 2.24124 2.24258 2.25583 2.25613 2.29353 2.29614 2.29718 2.29757 2.29991 2.30099 2.32526 2.32781 2.33192 2.33196 2.33580 2.33933 2.34313 2.34434 2.35182 2.35290 2.36823 2.36877 2.37781 2.41771 2.41788 2.45080 2.45464 2.45618 2.46151 2.46264 2.48515 2.48584 2.49245 2.50384 2.50608 2.51485 2.51937 2.51998 2.52573 2.52594 2.54415 2.55550 2.55600 2.55815 2.56028 2.57030 2.59685 2.59730 2.60300 2.60357 2.60487 2.60584 2.60765 2.61480 2.63434 2.63725 2.66579 2.67196 2.67212 2.67651 2.68096 2.69165 2.69611 2.70275 2.70496 2.76239 2.77200 2.79804 2.79811 2.80566 2.80819 2.81064 2.85753 2.86010 2.87790 2.88486 2.92819 2.92946 2.93134 2.95609 2.95701 2.96335 2.98248 2.98907 2.98913 2.99153 2.99455 2.99754 3.00118 3.00346 3.01472 3.01585 3.01897 3.01974 3.02293 3.02579 3.02726 3.02956 3.03622 3.03716 3.04434 3.08606 3.11509 3.11875 3.12010 3.15597 3.15669 3.16302 3.16510 3.16553 3.16800 3.17399 3.17650 3.17727 3.22181 3.22953 3.23101 3.23330 3.23836 3.24192 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6.74506 6.75124 7.14861 7.16688 7.28624 8.00225 8.09199 8.09376 8.12108 8.19252 8.19601 8.19697 8.19984 8.20301 8.20312 8.20506 14.85971 14.86358 14.87882 14.88284 14.88599 14.90713 14.90947 14.98058 15.00226 15.01386 15.06456 16.04215 44.31260 2-A. -0.0552 0.9971 0.0523 0.7296 0.0045 0.6839 -0.6817 -0.0759 0.7277 -0.0167 -0.0148 0.0315 -2.864 -2.536 5.4 -1.022 -0.905 1.927 -0.955 -0.846 1.801 1 B 11 0.9834 0.1812 3.0E-4 -0.1812 0.9834 0.0 -3.0E-4 -1.0E-4 1.0 -0.0346 -0.0323 0.0669 -5.929 -5.523 11.452 -2.116 -1.971 4.086 -1.978 -1.842 3.82 2 B 11 0.7078 0.1421 -0.692 -0.0612 0.9882 0.1403 0.7037 -0.057 0.7082 -0.0058 8.0E-4 0.005 -0.993 0.13 0.863 -0.354 0.046 0.308 -0.331 0.043 0.288 3 B 11 0.9834 0.1814 0.0045 -0.0044 -8.0E-4 1.0 -0.1814 0.9834 -0.0 -0.0135 -0.0078 0.0212 -2.305 -1.332 3.637 -0.823 -0.475 1.298 -0.769 -0.444 1.213 4 B 11 0.8046 0.0731 0.5894 -0.099 0.995 0.0118 -0.5856 -0.0678 0.8078 -0.0032 -5.0E-4 0.0037 -0.556 -0.079 0.636 -0.199 -0.028 0.227 -0.186 -0.026 0.212 5 B 11 0.9927 -0.0086 0.1199 0.0283 0.9861 -0.1636 -0.1169 0.1658 0.9792 -0.0106 -0.0082 0.0188 -1.819 -1.398 3.217 -0.649 -0.499 1.148 -0.607 -0.466 1.073 6 B 11 0.3642 0.8632 0.3497 0.8403 -0.1427 -0.523 0.4015 -0.4843 0.7773 -0.0337 -0.0325 0.0662 -5.771 -5.563 11.335 -2.059 -1.985 4.044 -1.925 -1.856 3.781 7 B 11 -0.6358 0.665 -0.3918 0.756 0.4339 -0.4901 0.156 0.6078 0.7786 -0.0345 -0.0335 0.068 -5.915 -5.734 11.65 -2.111 -2.046 4.157 -1.973 -1.913 3.886 8 B 11 0.9097 0.3907 0.1405 -0.4106 0.8969 0.1642 -0.0618 -0.2071 0.9764 -0.0105 -0.0079 0.0184 -1.8 -1.357 3.157 -0.642 -0.484 1.127 -0.6 -0.453 1.053 9 B 11 0.868 -0.3358 -0.3658 0.4126 0.8977 0.155 0.2763 -0.2854 0.9177 -0.0077 -0.0032 0.011 -1.326 -0.556 1.882 -0.473 -0.198 0.671 -0.442 -0.186 0.628 10 B 11 0.6728 0.6318 -0.385 0.721 -0.6766 0.1496 0.166 0.3783 0.9107 -0.0074 -0.0028 0.0102 -1.263 -0.477 1.74 -0.451 -0.17 0.621 -0.421 -0.159 0.58 11 B 11 -0.3558 0.9342 -0.0271 0.6807 0.2789 0.6774 -0.6404 -0.2226 0.7351 -0.0183 -0.0162 0.0345 -3.132 -2.776 5.908 -1.117 -0.991 2.108 -1.045 -0.926 1.971 12 B 11 0.7486 -0.5109 0.4226 -0.0787 0.5644 0.8217 0.6584 0.6484 -0.3823 -0.0133 -0.0069 0.0202 -1.783 -0.929 2.713 -0.636 -0.332 0.968 -0.595 -0.31 0.905 13 Br 79 0.5021 0.1313 0.8548 0.835 0.1835 -0.5187 -0.225 0.9742 -0.0175 -0.0098 -0.0074 0.0172 -1.315 -0.993 2.308 -0.469 -0.354 0.824 -0.439 -0.331 0.77 14 Br 79 -5.0E-4 -1.0E-4 1.0 0.9834 0.1814 5.0E-4 -0.1814 0.9834 -0.0 -0.0482 -0.038 0.0861 -6.46 -5.094 11.553 -2.305 -1.818 4.122 -2.155 -1.699 3.854 15 Br 79 -0.0915 -0.081 0.9925 0.9742 0.1993 0.1061 -0.2064 0.9766 0.0607 -0.0127 -0.0085 0.0212 -1.71 -1.136 2.846 -0.61 -0.405 1.015 -0.57 -0.379 0.949 16 Br 79 0.1672 0.9845 0.0531 0.9756 -0.173 0.1349 -0.142 -0.0292 0.9894 -0.0592 -0.0512 0.1104 -7.939 -6.864 14.803 -2.833 -2.449 5.282 -2.648 -2.289 4.938 17 Br 79 -0.3871 0.7827 0.4875 0.5409 0.6209 -0.5674 0.7468 -0.044 0.6636 -0.0237 0.005 0.0187 -3.183 0.669 2.515 -1.136 0.239 0.897 -1.062 0.223 0.839 18 Br 79 0.0469 0.8727 -0.486 0.7718 -0.3405 -0.537 0.6341 0.3499 0.6895 -0.0243 0.0061 0.0182 -3.265 0.818 2.446 -1.165 0.292 0.873 -1.089 0.273 0.816 19 Br 79 -0.559 0.8273 -0.0555 0.8131 0.56 0.1592 -0.1628 -0.0439 0.9857 -0.0578 -0.0501 0.1079 -7.751 -6.724 14.475 -2.766 -2.399 5.165 -2.586 -2.243 4.828 20 Br 79 0.91 0.2767 -0.3089 -0.1414 0.9073 0.396 0.3898 -0.3166 0.8647 -0.0307 -0.0297 0.0604 -4.119 -3.983 8.102 -1.47 -1.421 2.891 -1.374 -1.329 2.703 21 Br 79 0.7849 0.4122 -0.4627 -0.57 0.773 -0.2784 0.2429 0.4822 0.8417 -0.0282 -0.0274 0.0556 -3.788 -3.67 7.458 -1.352 -1.31 2.661 -1.263 -1.224 2.488 22 Br 79 0.4795 0.7593 0.44 0.1747 -0.574 0.8 0.86 -0.3067 -0.4079 -0.0141 -0.0063 0.0205 -1.897 -0.848 2.744 -0.677 -0.302 0.979 -0.633 -0.283 0.915 23 Br 79 -2.4003 0.0089 0.0114 0.0133 0.8551 2.3426 13.4053 69.1584 71.9266 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3916 69.1584 71.9266 73.2488 74.0930 74.6231 78.2820 81.2349 81.7919 83.6501 85.1312 86.1534 87.9406 88.2011 88.7910 88.8508 103.4258 103.8438 107.6260 149.9977 176.1552 184.8968 189.3039 191.0308 191.5920 197.6398 200.3236 203.1792 206.5860 284.6755 335.7039 397.6876 401.7558 414.1886 440.4924 448.0701 527.5038 558.8704 559.7380 568.5291 573.8864 624.3492 645.7642 658.8950 666.7940 697.6313 698.6825 717.6980 719.4371 727.4198 736.1407 756.9315 769.3319 772.0836 867.8879 873.0186 894.9645 903.7480 906.4684 925.1341 935.4865 959.8601 961.3314 974.1814 988.0255 1145.7743 44.7363 77.7649 77.8490 76.9406 77.4521 77.7876 78.4787 78.1846 78.4878 77.2766 78.1657 78.7050 78.6532 78.8460 78.8636 78.8681 48.6249 47.9910 43.3525 30.3208 18.4812 34.3145 61.9219 58.8142 67.8841 22.2989 67.5714 65.7800 65.7454 15.1631 15.5863 11.2943 11.4012 11.6827 13.2910 13.0125 12.5767 11.0879 11.0701 11.0609 11.0317 11.1909 11.2511 11.2828 11.2378 11.0390 11.0750 11.0737 11.0392 11.3082 11.0238 11.0165 11.0146 11.0178 11.1758 11.1701 11.1419 11.1156 11.1039 11.1154 11.0944 11.1076 11.1134 11.1864 11.1078 12.2723 0.0047 0.2191 0.2373 0.2432 0.2505 0.2552 0.2834 0.3040 0.3094 0.3186 0.3338 0.3442 0.3584 0.3614 0.3663 0.3668 0.3065 0.3049 0.2959 0.4019 0.3379 0.6912 1.3074 1.2646 1.4682 0.5132 1.5976 1.5999 1.6532 0.7240 1.0349 1.0524 1.0842 1.1808 1.5194 1.5392 2.0619 2.0404 2.0435 2.1064 2.1406 2.5702 2.7644 2.8860 2.9439 3.1654 3.1853 3.3607 3.3664 3.5254 3.5197 3.7188 3.8410 3.8697 4.9597 5.0160 5.2580 5.3491 5.3756 5.6051 5.7204 6.0296 6.0512 6.2549 6.3887 9.4923 0.0012 0.0002 0.0000 0.0001 0.0006 0.0000 0.0065 0.0001 0.0019 0.0337 0.0001 0.0014 0.0003 0.0005 0.0013 0.0020 0.4698 0.4499 0.5499 0.0806 1.9527 0.5314 0.0369 0.0573 0.0037 0.6623 0.0017 0.0533 0.0519 0.0543 2.5895 0.0001 0.0308 3.0311 52.7682 56.6221 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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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -28690.4883079 0.756318 0. 0.750024 1.963E-9 5.51E-5 0.0671381 0.0956286 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