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:2.3885,-1.8545,-1.8336;3.5598,-3.6475,-.2139;3.008,-1.8276,.7779;-3.2413,.8402,-.8756;1.4969,-3.3892,.3034;.6544,2.8857,1.96;-3.8223,-1.3569,-.0813;-3.9437,.1486,.1335;-2.3776,-1.838,-.0001;-4.4606,-1.7177,-1.4278;-4.614,-2.0337,1.0447;-2.0193,-3.0717,-.5449;-1.3858,-1.1254,.6727;-3.3786,2.2411,-.7897;-.7279,-3.5624,-.4491;-.0864,-1.6018,.7885;.2309,-2.8177,.2115;-2.6819,2.8241,.413;-1.3213,2.5864,.5945;-3.3814,3.5702,1.3526;-.6721,3.1124,1.7012;-2.7225,4.0859,2.4619;-1.3674,3.8654,2.6408;2.592,-2.7432,-.1093;1.5371,2.7043,.9223;2.4373,1.6543,1.0255;1.577,3.5741,-.1609;3.3941,1.4781,.0345;2.5288,3.3766,-1.1505;3.4398,2.3318,-1.0579;-5.009,.4174,.1046;-3.5827,.4276,1.1318;-3.8768,-1.357,-2.2747;-4.5836,-2.7941,-1.5461;-5.4572,-1.2775,-1.4948;-4.588,-3.119,.9388;-5.6607,-1.7225,1.024;-4.2073,-1.7842,2.0264;-2.7521,-3.6769,-1.061;-1.6038,-.175,1.1402;-2.9429,2.6461,-1.7058;-4.4377,2.5291,-.7774;-.4711,-4.5188,-.8858;.6432,-1.016,1.3314;-.7784,1.9922,-.1312;-4.4421,3.7446,1.221;-3.2683,4.6661,3.1943;-.8501,4.2678,3.5023;2.3958,.9888,1.8787;.8789,4.3985,-.2353;4.1007,.6637,.1154;2.5599,4.0508,-1.9964;4.1815,2.186,-1.8317; 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 3577.7315253033 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 5.244e-06 Time for diagonalization 0.402 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.364 sec Total time needed 0.774 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:2.3885,-1.8545,-1.8336;3.5598,-3.6475,-.2139;3.008,-1.8276,.7779;-3.2413,.8402,-.8756;1.4969,-3.3892,.3034;.6544,2.8857,1.96;-3.8223,-1.3569,-.0813;-3.9437,.1486,.1335;-2.3776,-1.838,-.0001;-4.4606,-1.7177,-1.4278;-4.614,-2.0337,1.0447;-2.0193,-3.0717,-.5449;-1.3858,-1.1254,.6727;-3.3786,2.2411,-.7897;-.7279,-3.5624,-.4491;-.0864,-1.6018,.7885;.2309,-2.8177,.2115;-2.6819,2.8241,.413;-1.3213,2.5864,.5945;-3.3814,3.5702,1.3526;-.6721,3.1124,1.7012;-2.7225,4.0859,2.4619;-1.3674,3.8654,2.6408;2.592,-2.7432,-.1093;1.5371,2.7043,.9223;2.4373,1.6543,1.0255;1.577,3.5741,-.1609;3.3941,1.4781,.0345;2.5288,3.3766,-1.1505;3.4398,2.3318,-1.0579;-5.009,.4174,.1046;-3.5827,.4276,1.1318;-3.8768,-1.357,-2.2747;-4.5836,-2.7941,-1.5461;-5.4572,-1.2775,-1.4948;-4.588,-3.119,.9388;-5.6607,-1.7225,1.024;-4.2073,-1.7842,2.0264;-2.7521,-3.6769,-1.061;-1.6038,-.175,1.1402;-2.9429,2.6461,-1.7058;-4.4377,2.5291,-.7774;-.4711,-4.5188,-.8858;.6432,-1.016,1.3314;-.7784,1.9922,-.1312;-4.4421,3.7446,1.221;-3.2683,4.6661,3.1943;-.8501,4.2678,3.5023;2.3958,.9888,1.8787;.8789,4.3985,-.2353;4.1007,.6637,.1154;2.5599,4.0508,-1.9964;4.1815,2.186,-1.8317; 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 "WATER" 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:2.3885,-1.8545,-1.8336;3.5598,-3.6475,-.2139;3.008,-1.8276,.7779;-3.2413,.8402,-.8756;1.4969,-3.3892,.3034;.6544,2.8857,1.96;-3.8223,-1.3569,-.0813;-3.9437,.1486,.1335;-2.3776,-1.838,-.0001;-4.4606,-1.7177,-1.4278;-4.614,-2.0337,1.0447;-2.0193,-3.0717,-.5449;-1.3858,-1.1254,.6727;-3.3786,2.2411,-.7897;-.7279,-3.5624,-.4491;-.0864,-1.6018,.7885;.2309,-2.8177,.2115;-2.6819,2.8241,.413;-1.3213,2.5864,.5945;-3.3814,3.5702,1.3526;-.6721,3.1124,1.7012;-2.7225,4.0859,2.4619;-1.3674,3.8654,2.6408;2.592,-2.7432,-.1093;1.5371,2.7043,.9223;2.4373,1.6543,1.0255;1.577,3.5741,-.1609;3.3941,1.4781,.0345;2.5288,3.3766,-1.1505;3.4398,2.3318,-1.0579;-5.009,.4174,.1046;-3.5827,.4276,1.1318;-3.8768,-1.357,-2.2747;-4.5836,-2.7941,-1.5461;-5.4572,-1.2775,-1.4948;-4.588,-3.119,.9388;-5.6607,-1.7225,1.024;-4.2073,-1.7842,2.0264;-2.7521,-3.6769,-1.061;-1.6038,-.175,1.1402;-2.9429,2.6461,-1.7058;-4.4377,2.5291,-.7774;-.4711,-4.5188,-.8858;.6432,-1.016,1.3314;-.7784,1.9922,-.1312;-4.4421,3.7446,1.221;-3.2683,4.6661,3.1943;-.8501,4.2678,3.5023;2.3958,.9888,1.8787;.8789,4.3985,-.2353;4.1007,.6637,.1154;2.5599,4.0508,-1.9964;4.1815,2.186,-1.8317; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br F O C H 3.0600 1.7300 1.5200 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2982 GEPOL Volume 3206.9420 GEPOL Surface-area 1650.2111 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -3928.09945909 3577.73152530 -7505.83098439 -12552.90669156 5047.07570716 -0.02700466 -7846.86837068 3918.76891159 2.00238099 121.999971248773 121.999971248773 243.999942497546 -198.377167664571 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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155.9369 156.2889 156.5592 157.1464 157.2744 157.3746 157.4695 157.7840 158.4478 158.7987 159.1325 159.3230 159.6729 159.9076 160.3816 160.6699 160.9854 161.7673 162.1744 162.2811 162.8429 163.3926 164.2945 164.6986 165.6005 166.0619 167.0044 168.1930 168.5439 169.8278 170.9345 172.2771 172.8303 172.9065 173.5013 174.4095 175.9128 176.6256 177.3923 177.7873 180.7973 182.9662 185.0697 185.5152 186.8520 187.2462 188.3697 188.3891 188.6097 188.6666 188.9034 189.4969 189.6653 190.0384 191.1376 191.3544 192.0619 193.0206 194.6593 195.2842 195.6863 195.7810 197.6662 200.0891 201.1740 201.9644 202.0243 204.4561 204.6075 206.0076 206.5220 206.8686 207.9289 210.2722 228.1754 229.9649 231.8381 232.5986 239.7111 241.8301 244.8206 245.4848 247.5005 248.5766 618.9642 620.2566 621.2334 623.9089 627.9263 630.9478 631.8999 632.5821 634.1081 634.3322 634.7040 635.3778 636.1847 636.4619 637.0716 637.2830 638.5459 640.3697 642.8315 647.6814 651.2309 657.0770 657.3357 658.2618 1209.6039 1212.6372 1215.0259 1556.8301 1559.4443 -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 -0.070652 -0.152306 -0.157945 -0.389056 -0.271849 -0.345757 0.339549 -0.065659 -0.048163 -0.365108 -0.331944 -0.177397 -0.225095 0.073981 -0.161904 -0.122424 0.122623 0.005780 -0.272395 -0.193028 0.312081 -0.123332 -0.256861 0.425550 0.308072 -0.272533 -0.193506 -0.122135 -0.146826 -0.175000 0.108762 0.107609 0.104979 0.101443 0.101609 0.104621 0.104097 0.105370 0.148633 0.167676 0.114283 0.097675 0.151073 0.165874 0.136887 0.143608 0.160190 0.148585 0.151483 0.157362 0.151916 0.162042 0.157462 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 35.0707 9.1523 9.1579 8.3891 8.2718 8.3458 5.6605 6.0657 6.0482 6.3651 6.3319 6.1774 6.2251 5.9260 6.1619 6.1224 5.8774 5.9942 6.2724 6.1930 5.6879 6.1233 6.2569 5.5745 5.6919 6.2725 6.1935 6.1221 6.1468 6.1750 0.8912 0.8924 0.8950 0.8986 0.8984 0.8954 0.8959 0.8946 0.8514 0.8323 0.8857 0.9023 0.8489 0.8341 0.8631 0.8564 0.8398 0.8514 0.8485 0.8426 0.8481 0.8380 0.8425 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 -0.0707 -0.1523 -0.1579 -0.3891 -0.2718 -0.3458 0.3395 -0.0657 -0.0482 -0.3651 -0.3319 -0.1774 -0.2251 0.0740 -0.1619 -0.1224 0.1226 0.0058 -0.2724 -0.1930 0.3121 -0.1233 -0.2569 0.4255 0.3081 -0.2725 -0.1935 -0.1221 -0.1468 -0.1750 0.1088 0.1076 0.1050 0.1014 0.1016 0.1046 0.1041 0.1054 0.1486 0.1677 0.1143 0.0977 0.1511 0.1659 0.1369 0.1436 0.1602 0.1486 0.1515 0.1574 0.1519 0.1620 0.1575 1.1777 1.1414 1.1240 1.9180 2.1022 2.0538 3.6004 3.9202 3.6760 3.9308 3.9254 3.9415 4.0054 3.8766 4.0204 3.9781 3.8038 3.5982 3.9022 3.9101 3.6778 3.8987 4.0070 4.5521 3.6574 3.9716 3.9153 3.8334 3.8920 3.8972 1.0020 0.9826 1.0100 1.0039 1.0032 1.0023 1.0038 1.0035 0.9969 0.9814 0.9909 1.0003 1.0038 0.9990 1.0148 1.0029 0.9880 1.0063 1.0078 0.9967 1.0012 0.9887 0.9914 1.1777 1.1414 1.1240 1.9180 2.1022 2.0538 3.6004 3.9202 3.6760 3.9308 3.9254 3.9415 4.0054 3.8766 4.0204 3.9781 3.8038 3.5982 3.9022 3.9101 3.6778 3.8987 4.0070 4.5521 3.6574 3.9716 3.9153 3.8334 3.8920 3.8972 1.0020 0.9826 1.0100 1.0039 1.0032 1.0023 1.0038 1.0035 0.9969 0.9814 0.9909 1.0003 1.0038 0.9990 1.0148 1.0029 0.9880 1.0063 1.0078 0.9967 1.0012 0.9887 0.9914 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 1.0685 1.1495 1.0946 0.9574 0.9616 0.8391 1.1814 0.9542 0.9142 0.9289 0.9340 0.8983 0.9169 0.9786 0.9880 1.3286 1.3289 0.9991 0.9881 0.9903 0.9886 0.9909 0.9869 1.4875 0.9768 1.4921 0.9592 0.9034 0.9783 1.0245 1.4068 0.9847 1.3912 0.9522 1.3363 1.3876 1.3699 0.9744 1.4135 0.9912 1.3658 1.4491 0.9841 0.9858 1.3757 1.3508 1.3960 0.9885 1.4216 0.9737 1.3984 0.9856 1.4135 0.9777 0.9851 0 23 1 23 2 23 3 7 3 13 4 16 4 23 5 20 5 24 6 7 6 8 6 9 6 10 7 30 7 31 8 11 8 12 9 32 9 33 9 34 10 35 10 36 10 37 11 14 11 38 12 15 12 39 13 17 13 40 13 41 14 16 14 42 15 16 15 43 17 18 17 19 18 20 18 44 19 21 19 45 20 22 21 22 21 46 22 47 24 25 24 26 25 27 25 48 26 28 26 49 27 29 27 50 28 29 28 51 29 52 -0.031571995 -3928.131031085468 -69.30597 67.22088 -2.08509 34.14928 -33.52323 0.62605 20.20878 -20.29412 -0.08534 2.17872 5.53787