Orca 5.0.2 RELEASE 1 2 3 4 5 17s13p8d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p4d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 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 Br F F O O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 1 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:2.7976,-2.7645,1.4862;3.0564,-2.4983,-1.1652;3.5259,-4.4718,-.4632;-4.1434,1.1542,.825;1.4578,-3.9525,-.6364;.1105,4.7059,-.4453;-3.376,-1.022,.1439;-2.9851,.3741,.6484;-2.0753,-1.7982,-.0402;-4.109,-.9194,-1.2006;-4.3071,-1.693,1.1541;-1.7443,-2.9024,.7414;-1.163,-1.4124,-1.0259;-3.8932,2.457,1.3046;-.5586,-3.5979,.5515;.0246,-2.0955,-1.2357;.3162,-3.1852,-.4331;-3.2046,3.3181,.2786;-1.8627,3.6404,.4246;-3.8909,3.7401,-.8585;-1.2086,4.3627,-.5666;-3.2367,4.4815,-1.829;-1.8883,4.7887,-1.6961;2.665,-3.4715,-.3326;1.0046,3.7672,-.006;.953,2.4444,-.4311;2.0076,4.1959,.8516;1.9132,1.5495,.0173;2.9684,3.2918,1.2826;2.923,1.9662,.8745;-2.4357,.2825,1.5977;-2.3017,.8462,-.0694;-3.5401,-.3593,-1.9437;-4.303,-1.9119,-1.6104;-5.0713,-.4203,-1.0845;-5.2459,-1.1457,1.2295;-3.8751,-1.7343,2.1557;-4.5542,-2.7119,.8514;-2.4111,-3.2484,1.5183;-1.3781,-.5677,-1.6677;-4.8684,2.878,1.5585;-3.2995,2.4268,2.2277;-.3265,-4.4589,1.1651;.6891,-1.7865,-2.0312;-1.3281,3.3157,1.3103;-4.9389,3.4941,-.9812;-3.7729,4.8162,-2.7077;-1.3709,5.3542,-2.4608;.1775,2.1101,-1.1091;2.0361,5.2288,1.1754;1.872,.5196,-.3147;3.7514,3.6284,1.9499;3.6701,1.2631,1.2186; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1732 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 244 Dim 1269 ENuc 3464.6877638477 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 5.931e-06 Time for diagonalization 0.701 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.643 sec Total time needed 1.356 sec 35 9 9 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:2.7976,-2.7645,1.4862;3.0564,-2.4983,-1.1652;3.5259,-4.4718,-.4632;-4.1434,1.1542,.825;1.4578,-3.9525,-.6364;.1105,4.7059,-.4453;-3.376,-1.022,.1439;-2.9851,.3741,.6484;-2.0753,-1.7982,-.0402;-4.109,-.9194,-1.2006;-4.3071,-1.693,1.1541;-1.7443,-2.9024,.7414;-1.163,-1.4124,-1.0259;-3.8932,2.457,1.3046;-.5586,-3.5979,.5515;.0246,-2.0955,-1.2357;.3162,-3.1852,-.4331;-3.2046,3.3181,.2786;-1.8627,3.6404,.4246;-3.8909,3.7401,-.8585;-1.2086,4.3627,-.5666;-3.2367,4.4815,-1.829;-1.8883,4.7887,-1.6961;2.665,-3.4715,-.3326;1.0046,3.7672,-.006;.953,2.4444,-.4311;2.0076,4.1959,.8516;1.9132,1.5495,.0173;2.9684,3.2918,1.2826;2.923,1.9662,.8745;-2.4357,.2825,1.5977;-2.3017,.8462,-.0694;-3.5401,-.3593,-1.9437;-4.303,-1.9119,-1.6104;-5.0713,-.4203,-1.0845;-5.2459,-1.1457,1.2295;-3.8751,-1.7343,2.1557;-4.5542,-2.7119,.8514;-2.4111,-3.2484,1.5183;-1.3781,-.5677,-1.6677;-4.8684,2.878,1.5585;-3.2995,2.4268,2.2277;-.3265,-4.4589,1.1651;.6891,-1.7865,-2.0312;-1.3281,3.3157,1.3103;-4.9389,3.4941,-.9812;-3.7729,4.8162,-2.7077;-1.3709,5.3542,-2.4608;.1775,2.1101,-1.1091;2.0361,5.2288,1.1754;1.872,.5196,-.3147;3.7514,3.6284,1.9499;3.6701,1.2631,1.2186; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "1-OCTANOL" 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:2.7976,-2.7645,1.4862;3.0564,-2.4983,-1.1652;3.5259,-4.4718,-.4632;-4.1434,1.1542,.825;1.4578,-3.9525,-.6364;.1105,4.7059,-.4453;-3.376,-1.022,.1439;-2.9851,.3741,.6484;-2.0753,-1.7982,-.0402;-4.109,-.9194,-1.2006;-4.3071,-1.693,1.1541;-1.7443,-2.9024,.7414;-1.163,-1.4124,-1.0259;-3.8932,2.457,1.3046;-.5586,-3.5979,.5515;.0246,-2.0955,-1.2357;.3162,-3.1852,-.4331;-3.2046,3.3181,.2786;-1.8627,3.6404,.4246;-3.8909,3.7401,-.8585;-1.2086,4.3627,-.5666;-3.2367,4.4815,-1.829;-1.8883,4.7887,-1.6961;2.665,-3.4715,-.3326;1.0046,3.7672,-.006;.953,2.4444,-.4311;2.0076,4.1959,.8516;1.9132,1.5495,.0173;2.9684,3.2918,1.2826;2.923,1.9662,.8745;-2.4357,.2825,1.5977;-2.3017,.8462,-.0694;-3.5401,-.3593,-1.9437;-4.303,-1.9119,-1.6104;-5.0713,-.4203,-1.0845;-5.2459,-1.1457,1.2295;-3.8751,-1.7343,2.1557;-4.5542,-2.7119,.8514;-2.4111,-3.2484,1.5183;-1.3781,-.5677,-1.6677;-4.8684,2.878,1.5585;-3.2995,2.4268,2.2277;-.3265,-4.4589,1.1651;.6891,-1.7865,-2.0312;-1.3281,3.3157,1.3103;-4.9389,3.4941,-.9812;-3.7729,4.8162,-2.7077;-1.3709,5.3542,-2.4608;.1775,2.1101,-1.1091;2.0361,5.2288,1.1754;1.872,.5196,-.3147;3.7514,3.6284,1.9499;3.6701,1.2631,1.2186; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br F O C H 3.0600 1.7300 1.6280 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2986 GEPOL Volume 3252.4548 GEPOL Surface-area 1691.7595 Calculating surface distance matrix done! ( 0.3s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.6s -3928.11520009 3464.68776385 -7392.80296394 -12325.40032856 4932.59736462 -0.02225685 -7846.90105820 3918.78585811 2.00238067 122.000037225447 122.000037225447 244.000074450894 -198.376390227809 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 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1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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10.0142 10.0611 10.1311 10.2032 10.3435 10.4373 10.5908 10.6467 10.8091 10.8713 10.9928 11.1506 11.2043 11.2885 11.3427 11.3939 11.4725 11.5543 11.6456 11.6672 11.7766 11.8428 11.8982 12.0639 12.2229 12.2496 12.3703 12.4460 12.5456 12.7202 12.7691 12.8544 12.9714 13.0470 13.1721 13.2064 13.2786 13.3817 13.4310 13.5087 13.6449 13.6794 13.7424 13.8293 13.9100 14.0266 14.1711 14.1958 14.2540 14.2837 14.3897 14.4563 14.6602 14.7029 14.7888 14.8649 14.9742 15.0395 15.1341 15.1965 15.2739 15.3666 15.4426 15.5166 15.5639 15.7293 15.8930 15.9404 16.0460 16.1449 16.2794 16.3174 16.3854 16.5456 16.6573 16.7434 16.8036 16.8889 16.9597 17.0599 17.2494 17.3757 17.4898 17.6458 17.7324 17.8765 17.9276 18.1912 18.3839 18.5057 18.5464 18.7273 18.8935 19.1914 19.3254 19.4074 19.6129 19.7211 19.8228 19.8348 20.0273 20.1518 20.2292 20.3576 20.4222 20.5620 20.6918 20.7791 20.9025 20.9334 21.0656 21.2025 21.2366 21.3236 21.4144 21.5113 21.6079 21.6475 21.7424 22.0488 22.1517 22.2373 22.3355 22.4486 22.5830 22.6704 22.8425 22.9751 23.1143 23.2242 23.4702 23.4933 23.6940 23.7732 23.8172 24.0100 24.1847 24.2686 24.3370 24.4061 24.4800 24.6024 24.7092 24.8025 24.9307 25.0338 25.1734 25.3337 25.4327 25.5850 25.6313 25.7836 25.8264 25.9697 26.1148 26.2165 26.3017 26.4703 26.6306 26.7758 26.9926 27.0559 27.2006 27.3562 27.4998 27.5969 27.6937 27.8399 27.9264 28.1227 28.2531 28.3041 28.6068 28.6831 28.8082 28.9290 29.1055 29.2149 29.2458 29.5097 29.5439 29.6020 29.6302 29.8177 29.9069 29.9972 30.1756 30.2217 30.2434 30.3958 30.4898 30.7057 30.7380 30.9000 31.0307 31.0740 31.1248 31.2885 31.4924 31.5517 31.6036 31.7663 31.8852 32.1906 32.2539 32.3827 32.5857 32.7831 32.8556 32.9881 33.0444 33.1278 33.3473 33.5743 33.7296 33.8323 33.8643 34.0422 34.2135 34.4410 34.6000 34.6879 34.9483 35.2108 35.2971 35.3570 35.4308 35.5244 35.7267 35.9504 36.0464 36.1114 36.1965 36.2795 36.3608 36.5760 36.6576 36.9592 36.9663 37.0835 37.1593 37.4318 37.5617 37.6963 37.7981 37.9693 38.0085 38.1029 38.2727 38.3238 38.5681 38.5975 38.6338 38.6583 38.7185 38.9435 39.0247 39.1427 39.2621 39.4258 39.5356 39.6063 39.6633 39.8060 39.9064 40.0444 40.1188 40.1829 40.3030 40.4011 40.6353 40.7388 40.8303 40.9174 41.0471 41.1889 41.3126 41.3944 41.5679 41.6511 41.7441 41.8691 42.0379 42.2331 42.3923 42.5988 42.6571 42.7084 42.8466 43.0957 43.1996 43.2715 43.4645 43.5845 43.7695 43.8655 44.0230 44.1257 44.3242 44.3994 44.4676 44.5492 44.6810 44.7356 44.7883 44.9260 45.1288 45.1695 45.2925 45.3382 45.4921 45.6511 45.8854 45.9399 46.0156 46.1227 46.2814 46.5132 46.5183 46.6462 46.8040 46.8486 46.9616 47.1612 47.1953 47.3417 47.4472 47.6106 47.6813 47.9770 48.2278 48.3087 48.3308 48.4769 48.5540 48.6227 48.6880 48.8291 49.0910 49.1283 49.2973 49.3825 49.5889 49.6877 49.8005 49.9214 50.2502 50.4112 50.5455 50.7141 50.7921 50.8222 51.1156 51.1332 51.3782 51.4692 51.8652 52.0962 52.1455 52.6431 52.7928 52.9522 53.0537 53.2212 53.3066 53.3722 53.6811 53.7801 53.9368 54.1487 54.7124 54.8685 54.9937 55.1616 55.3629 55.5152 55.7422 55.9811 56.1772 56.2206 56.4229 56.5823 56.8795 57.0567 57.1591 57.2890 57.3936 57.5318 57.6300 57.8500 57.9693 58.1411 58.2933 58.4998 59.1932 59.4092 59.4687 59.8475 60.0358 60.1341 60.5138 60.5370 60.7961 60.9974 61.2297 61.3526 61.7729 62.0868 62.3773 62.4586 62.5999 63.0259 63.1690 63.4096 63.5386 63.7831 63.9477 64.0326 64.3901 64.4595 64.7949 64.8470 65.1145 65.3821 65.4412 65.5445 65.8090 65.9572 66.1228 66.3188 66.4121 66.4997 66.7320 66.9651 67.1639 67.3801 67.5526 67.7220 67.8716 68.0789 68.2660 68.4714 68.6434 68.9911 69.0196 69.2410 69.2953 69.5757 69.9435 70.3905 70.6844 71.1206 71.1518 71.5964 72.0268 72.2641 72.4931 73.0540 73.2805 73.4530 73.7753 73.9803 74.2791 74.3927 74.5187 74.6368 74.8956 75.0637 75.1794 75.4217 75.5788 75.7592 75.8582 76.1839 76.3018 76.4956 76.6129 76.6742 76.8170 77.0170 77.1068 77.1908 77.2210 77.5286 77.8133 77.9746 78.0012 78.1268 78.2039 78.5009 78.5219 78.6365 78.7162 78.8448 78.8941 78.9977 79.2360 79.3070 79.3869 79.4222 79.5122 79.6746 79.8337 79.9181 80.0777 80.1366 80.2071 80.5032 80.6056 80.9427 81.0547 81.2543 81.5003 81.7210 81.7568 81.9723 82.1326 82.3225 82.3988 82.4660 82.5563 82.6901 82.7446 82.9962 83.1233 83.2196 83.3560 83.5152 83.5560 83.7087 83.8356 83.9460 84.1859 84.3234 84.4842 84.6100 84.7530 84.8138 84.9519 85.0816 85.2121 85.3425 85.3872 85.5006 85.6110 85.7566 85.8679 85.9530 85.9600 86.1688 86.1886 86.2956 86.3838 86.5024 86.5461 86.5922 86.7606 86.8686 86.8952 86.9963 87.0813 87.2036 87.3673 87.6089 87.6523 87.7562 87.9478 88.0816 88.1580 88.4272 88.4586 88.5453 88.6158 88.6661 88.8875 88.8960 89.1553 89.1773 89.2440 89.3520 89.4313 89.6902 89.8225 89.8397 89.9776 90.0970 90.2082 90.3463 90.4063 90.6639 90.8408 90.9215 90.9915 91.2033 91.3296 91.4040 91.6048 91.7291 91.8725 92.0006 92.1273 92.2412 92.3685 92.6147 92.7324 92.8175 92.9332 92.9550 93.0686 93.0723 93.2072 93.3408 93.3961 93.5801 93.6258 93.6862 93.7957 93.9298 94.0547 94.2296 94.2468 94.3969 94.4671 94.6844 94.7682 94.8422 95.0147 95.2439 95.2877 95.3692 95.4404 95.7080 95.7693 95.8640 95.9666 96.2237 96.3180 96.4269 96.7107 96.7373 96.7988 97.0665 97.0945 97.2070 97.2978 97.3360 97.4161 97.5465 97.8435 97.9957 98.0867 98.2193 98.3094 98.6437 98.7479 98.8085 98.9720 99.1132 99.1948 99.2425 99.4942 99.5584 99.7293 99.7789 100.0500 100.1706 100.2099 100.2874 100.4632 100.8055 100.9752 101.0563 101.1959 101.3482 101.4890 101.5116 101.9076 102.1897 102.3503 102.6564 102.7797 102.9116 103.0785 103.2222 103.2883 103.4699 103.5892 103.9523 104.1783 104.3202 104.4847 104.6519 104.8051 104.8856 105.0344 105.0847 105.2765 105.3786 105.5047 105.6265 105.7089 105.7546 105.8628 105.9021 105.9536 105.9787 106.1933 106.2740 106.3868 106.4429 106.5304 106.6867 106.7414 106.8816 107.0586 107.1979 107.2610 107.3540 107.4255 107.5142 107.7675 107.9292 108.0155 108.0858 108.2785 108.2933 108.5079 108.5522 108.6972 108.9234 109.2380 109.2768 109.4683 109.6895 109.7547 109.9606 110.1925 110.4173 110.5315 110.8186 110.9380 111.0008 111.1875 111.3765 111.5442 111.6841 111.8971 112.0228 112.2588 112.5929 112.8066 112.8990 113.0654 113.2493 113.3965 113.6342 113.7123 113.8016 113.8750 114.0382 114.2602 114.5739 114.6778 114.8102 114.8924 115.1025 115.1986 115.4652 115.6203 115.7748 116.0024 116.0748 116.1567 116.3167 116.4670 116.5281 116.6625 116.8338 117.0162 117.2377 117.3172 117.3527 117.4968 117.6714 117.8004 117.8257 117.9102 118.0257 118.0635 118.1439 118.2745 118.3424 118.4456 118.5344 118.7098 118.7964 118.8074 119.0042 119.1338 119.2225 119.2665 119.4182 119.5743 119.5941 119.7354 119.8609 119.9634 120.1344 120.1452 120.1923 120.4582 120.5433 120.7152 120.8582 121.1294 121.3788 121.4734 121.5949 121.6984 121.8396 122.1234 122.3647 122.4655 122.7243 122.9040 123.2004 123.3914 123.5369 123.7706 124.0092 124.5024 124.6855 124.9461 125.3391 125.7521 125.7615 126.0258 126.2115 126.5662 126.8390 126.9066 127.1057 127.2586 127.7587 128.1201 128.3166 128.5905 128.7256 128.8839 129.1628 129.3836 129.6940 129.8939 130.0166 130.0914 130.1597 130.4883 130.7062 130.7657 130.9019 131.1935 131.3203 131.4413 131.6672 131.7241 131.7968 131.8950 132.0086 132.1993 132.5836 132.6226 132.6705 132.8756 132.9258 133.0451 133.1529 133.3620 133.5907 133.8661 134.2032 134.2636 134.3512 134.8580 135.0329 135.3237 135.6182 135.8956 136.0037 136.2546 136.6575 136.6817 136.9911 137.2010 137.4193 137.6270 138.0403 138.2871 138.4213 138.6430 138.7149 138.9587 139.1159 139.2009 139.7071 139.8466 139.9603 140.6175 141.1218 141.4603 141.6895 141.7929 142.1566 143.0324 143.3388 143.9942 144.1138 144.3313 144.5277 144.6130 144.7525 145.2080 145.3203 145.4954 145.9110 146.0503 146.4580 146.6141 146.8371 147.0067 147.1609 147.7395 147.8946 147.9697 148.1006 148.1339 148.2885 148.4658 148.5674 148.7252 148.9671 149.2271 149.5566 149.6371 149.9971 150.3364 150.6023 150.7917 150.8690 151.1998 151.6467 151.9662 152.2625 152.6469 152.8297 152.9303 153.2889 153.8279 154.3823 154.5739 155.0436 155.2579 155.4581 156.0494 156.3009 156.4160 157.0108 157.1176 157.2289 157.3464 158.0407 158.3937 158.8332 159.1518 159.5263 159.7134 160.3362 160.4508 160.6762 160.7264 161.2485 162.0469 162.3738 162.5840 163.6326 163.7694 164.2764 165.6160 167.1806 167.5486 168.9953 169.5150 169.9356 171.0449 171.5541 172.5069 172.6822 173.1802 174.4924 175.6954 176.9888 177.5401 177.8765 180.6352 183.0933 185.3473 185.4618 186.7471 187.3713 188.3363 188.4140 188.5618 188.6192 188.6523 189.5216 189.7408 189.9960 191.1967 191.3145 192.3347 193.7288 194.6194 195.4955 195.6600 195.9593 197.7427 199.9998 200.2476 201.7676 201.9689 204.4113 204.6735 205.9392 206.1773 206.4267 208.0138 209.9963 228.2138 229.8487 231.5142 232.5994 239.7799 241.7843 244.7551 245.2658 247.0020 247.9341 618.3146 620.3116 621.6225 624.7790 627.8865 631.1099 632.0136 632.9981 634.0342 634.2204 634.6858 635.2940 635.5231 635.9933 636.8308 637.4398 638.2977 639.5553 642.3843 648.9182 651.5231 657.0794 657.3015 658.1524 1209.2054 1211.6550 1214.9516 1556.1563 1558.8581 0.0000000 0 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 Br F F O O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.078174 -0.159518 -0.148733 -0.365320 -0.272271 -0.334088 0.417169 -0.072126 -0.060742 -0.355460 -0.376855 -0.158739 -0.205165 0.053500 -0.143948 -0.191098 0.160298 0.015642 -0.173001 -0.246970 0.246523 -0.123230 -0.232490 0.431221 0.281439 -0.205585 -0.247454 -0.113140 -0.113844 -0.196663 0.100306 0.094870 0.098020 0.112184 0.097072 0.099292 0.100502 0.111121 0.146455 0.148658 0.110345 0.098212 0.149544 0.151725 0.143817 0.141745 0.157509 0.146280 0.155342 0.145245 0.153394 0.156973 0.150211 0 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 Br F F O O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 35.0782 9.1595 9.1487 8.3653 8.2723 8.3341 5.5828 6.0721 6.0607 6.3555 6.3769 6.1587 6.2052 5.9465 6.1439 6.1911 5.8397 5.9844 6.1730 6.2470 5.7535 6.1232 6.2325 5.5688 5.7186 6.2056 6.2475 6.1131 6.1138 6.1967 0.8997 0.9051 0.9020 0.8878 0.9029 0.9007 0.8995 0.8889 0.8535 0.8513 0.8897 0.9018 0.8505 0.8483 0.8562 0.8583 0.8425 0.8537 0.8447 0.8548 0.8466 0.8430 0.8498 35.0000 9.0000 9.0000 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0782 -0.1595 -0.1487 -0.3653 -0.2723 -0.3341 0.4172 -0.0721 -0.0607 -0.3555 -0.3769 -0.1587 -0.2052 0.0535 -0.1439 -0.1911 0.1603 0.0156 -0.1730 -0.2470 0.2465 -0.1232 -0.2325 0.4312 0.2814 -0.2056 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27 50 28 29 28 51 29 52 -0.029765910 -3928.144966002683 -71.56967 70.56597 -1.00370 49.68919 -49.46624 0.22295 -11.95623 12.27743 0.32120 1.07717 2.73794