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:2.0188,-3.8887,-.1267;3.6714,-1.8016,.2602;2.5434,-1.6955,-1.5647;-4.1069,.7554,1.1217;1.6244,-1.1923,.402;.6872,2.0036,.3539;-4.0369,-1.2134,-.2651;-4.4275,.2654,-.1629;-2.5236,-1.3051,-.113;-4.4813,-1.7164,-1.6421;-4.786,-2.0254,.7919;-1.6895,-.8536,-1.1375;-1.9172,-1.7427,1.0613;-4.0825,2.1598,1.2105;-.3108,-.8286,-1.0064;-.5371,-1.7293,1.2133;.252,-1.2706,.1779;-2.8405,2.7754,.6138;-1.6082,2.1478,.7569;-2.9087,3.9979,-.0467;-.4641,2.729,.228;-1.7565,4.5774,-.5586;-.5258,3.9485,-.4363;2.4659,-1.9914,-.2617;1.9139,2.6137,.3546;2.8919,2.0816,-.4729;2.1997,3.6764,1.2027;4.1713,2.6196,-.4485;3.4801,4.2103,1.2097;4.47,3.6866,.3874;-3.905,.8333,-.9438;-5.5049,.3743,-.3514;-4.1697,-2.7503,-1.7957;-5.569,-1.6824,-1.7212;-4.0795,-1.1206,-2.4618;-4.5303,-3.0846,.7262;-5.8614,-1.9371,.6268;-4.5895,-1.7005,1.8129;-2.1122,-.4841,-2.0624;-2.5113,-2.1005,1.8903;-4.9725,2.6056,.7488;-4.1281,2.4001,2.2761;.2955,-.4373,-1.8117;-.0873,-2.0613,2.1401;-1.5237,1.1992,1.2743;-3.8642,4.494,-.1669;-1.8151,5.5258,-1.0767;.3594,4.4033,-.8614;2.6572,1.2504,-1.1259;1.4371,4.081,1.8565;4.9344,2.2027,-1.0926;3.7051,5.0371,1.8706;5.4671,4.1057,.4018; 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 3569.4091825608 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 4.940e-06 Time for diagonalization 0.399 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.361 sec Total time needed 0.769 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:2.0188,-3.8887,-.1267;3.6714,-1.8016,.2602;2.5434,-1.6955,-1.5647;-4.1069,.7554,1.1217;1.6244,-1.1923,.402;.6872,2.0036,.3539;-4.0369,-1.2134,-.2651;-4.4275,.2654,-.1629;-2.5236,-1.3051,-.113;-4.4813,-1.7164,-1.6421;-4.786,-2.0254,.7919;-1.6895,-.8536,-1.1375;-1.9172,-1.7427,1.0613;-4.0825,2.1598,1.2105;-.3108,-.8286,-1.0064;-.5371,-1.7293,1.2133;.252,-1.2706,.1779;-2.8405,2.7754,.6138;-1.6082,2.1478,.7569;-2.9087,3.9979,-.0467;-.4641,2.729,.228;-1.7565,4.5774,-.5586;-.5258,3.9485,-.4363;2.4659,-1.9914,-.2617;1.9139,2.6137,.3546;2.8919,2.0816,-.4729;2.1997,3.6764,1.2027;4.1713,2.6196,-.4485;3.4801,4.2103,1.2097;4.47,3.6866,.3874;-3.905,.8333,-.9438;-5.5049,.3743,-.3514;-4.1697,-2.7503,-1.7957;-5.569,-1.6824,-1.7212;-4.0795,-1.1206,-2.4618;-4.5303,-3.0846,.7262;-5.8614,-1.9371,.6268;-4.5895,-1.7005,1.8129;-2.1122,-.4841,-2.0624;-2.5113,-2.1005,1.8903;-4.9725,2.6056,.7488;-4.1281,2.4001,2.2761;.2955,-.4373,-1.8117;-.0873,-2.0613,2.1401;-1.5237,1.1992,1.2743;-3.8642,4.494,-.1669;-1.8151,5.5258,-1.0767;.3594,4.4033,-.8614;2.6572,1.2504,-1.1259;1.4371,4.081,1.8565;4.9344,2.2027,-1.0926;3.7051,5.0371,1.8706;5.4671,4.1057,.4018; 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:2.0188,-3.8887,-.1267;3.6714,-1.8016,.2602;2.5434,-1.6955,-1.5647;-4.1069,.7554,1.1217;1.6244,-1.1923,.402;.6872,2.0036,.3539;-4.0369,-1.2134,-.2651;-4.4275,.2654,-.1629;-2.5236,-1.3051,-.113;-4.4813,-1.7164,-1.6421;-4.786,-2.0254,.7919;-1.6895,-.8536,-1.1375;-1.9172,-1.7427,1.0613;-4.0825,2.1598,1.2105;-.3108,-.8286,-1.0064;-.5371,-1.7293,1.2133;.252,-1.2706,.1779;-2.8405,2.7754,.6138;-1.6082,2.1478,.7569;-2.9087,3.9979,-.0467;-.4641,2.729,.228;-1.7565,4.5774,-.5586;-.5258,3.9485,-.4363;2.4659,-1.9914,-.2617;1.9139,2.6137,.3546;2.8919,2.0816,-.4729;2.1997,3.6764,1.2027;4.1713,2.6196,-.4485;3.4801,4.2103,1.2097;4.47,3.6866,.3874;-3.905,.8333,-.9438;-5.5049,.3743,-.3514;-4.1697,-2.7503,-1.7957;-5.569,-1.6824,-1.7212;-4.0795,-1.1206,-2.4618;-4.5303,-3.0846,.7262;-5.8614,-1.9371,.6268;-4.5895,-1.7005,1.8129;-2.1122,-.4841,-2.0624;-2.5113,-2.1005,1.8903;-4.9725,2.6056,.7488;-4.1281,2.4001,2.2761;.2955,-.4373,-1.8117;-.0873,-2.0613,2.1401;-1.5237,1.1992,1.2743;-3.8642,4.494,-.1669;-1.8151,5.5258,-1.0767;.3594,4.4033,-.8614;2.6572,1.2504,-1.1259;1.4371,4.081,1.8565;4.9344,2.2027,-1.0926;3.7051,5.0371,1.8706;5.4671,4.1057,.4018; 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 3023 GEPOL Volume 3243.6854 GEPOL Surface-area 1703.2360 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -3928.10060377 3569.40918256 -7497.50978633 -12537.20489020 5039.69510387 -0.02763272 -7846.88684938 3918.78624561 2.00237685 122.000252557573 122.000252557573 244.000505115145 -198.381427248001 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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156.2870 156.6347 156.7128 156.9170 157.3246 157.5281 157.6180 158.1941 158.2246 158.4617 159.2540 159.6130 159.7015 160.0394 160.0854 160.3127 160.8850 161.6828 162.1444 162.2895 162.6511 163.7447 163.9754 165.1179 165.6813 167.0805 167.4986 168.6453 169.4202 170.3596 171.3834 172.5043 172.6639 172.8066 173.3610 174.0796 175.6516 176.9283 177.6672 178.3986 181.2705 183.5685 185.7515 186.1927 186.9134 188.3206 188.4011 188.4788 188.5611 188.6480 188.9063 189.6436 190.0031 190.4686 191.3055 191.3448 192.4254 193.8826 194.7053 195.7594 195.9966 196.3572 197.9627 200.1505 200.3769 201.8960 202.8444 204.3787 204.4591 206.5480 207.1241 207.4186 208.0527 209.9496 228.3465 229.8535 231.5927 232.8049 239.8929 241.9430 244.9172 245.3202 247.1435 247.8076 618.9136 620.5048 623.2179 624.9683 628.4087 631.8558 632.1383 633.6882 634.0849 634.3861 634.9752 635.3313 636.1073 636.6661 636.8907 637.5804 638.8507 640.7580 642.2714 648.6466 651.2913 657.1656 657.5413 658.1382 1211.2562 1211.4705 1216.6073 1557.2194 1561.2116 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 -0.071765 -0.153749 -0.163013 -0.387248 -0.288864 -0.319057 0.403477 -0.105499 -0.023223 -0.340076 -0.359625 -0.199169 -0.223177 0.074157 -0.166595 -0.129495 0.132871 0.051660 -0.336141 -0.216187 0.319457 -0.134752 -0.234369 0.447509 0.303765 -0.257025 -0.216651 -0.128497 -0.137382 -0.186770 0.114922 0.110266 0.109999 0.104038 0.102840 0.115408 0.104815 0.092587 0.144820 0.144197 0.100181 0.107263 0.149854 0.151796 0.143629 0.143311 0.160807 0.156019 0.144652 0.159705 0.160961 0.162358 0.161008 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 35.0718 9.1537 9.1630 8.3872 8.2889 8.3191 5.5965 6.1055 6.0232 6.3401 6.3596 6.1992 6.2232 5.9258 6.1666 6.1295 5.8671 5.9483 6.3361 6.2162 5.6805 6.1348 6.2344 5.5525 5.6962 6.2570 6.2167 6.1285 6.1374 6.1868 0.8851 0.8897 0.8900 0.8960 0.8972 0.8846 0.8952 0.9074 0.8552 0.8558 0.8998 0.8927 0.8501 0.8482 0.8564 0.8567 0.8392 0.8440 0.8553 0.8403 0.8390 0.8376 0.8390 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 -0.0718 -0.1537 -0.1630 -0.3872 -0.2889 -0.3191 0.4035 -0.1055 -0.0232 -0.3401 -0.3596 -0.1992 -0.2232 0.0742 -0.1666 -0.1295 0.1329 0.0517 -0.3361 -0.2162 0.3195 -0.1348 -0.2344 0.4475 0.3038 -0.2570 -0.2167 -0.1285 -0.1374 -0.1868 0.1149 0.1103 0.1100 0.1040 0.1028 0.1154 0.1048 0.0926 0.1448 0.1442 0.1002 0.1073 0.1499 0.1518 0.1436 0.1433 0.1608 0.1560 0.1447 0.1597 0.1610 0.1624 0.1610 1.1879 1.1438 1.1321 1.9217 2.0615 2.0592 3.5467 3.9733 3.5609 3.9189 3.9160 3.9901 4.0083 3.8846 3.9959 4.0198 3.6965 3.5608 4.0207 3.9495 3.7105 3.9050 3.9394 4.5434 3.6476 3.9865 3.9537 3.8847 3.8821 3.9027 0.9816 1.0029 1.0013 1.0040 1.0028 0.9989 1.0045 1.0133 1.0038 0.9987 0.9971 0.9899 1.0052 1.0030 1.0145 1.0017 0.9895 0.9987 1.0147 0.9966 0.9897 0.9886 0.9891 1.1879 1.1438 1.1321 1.9217 2.0615 2.0592 3.5467 3.9733 3.5609 3.9189 3.9160 3.9901 4.0083 3.8846 3.9959 4.0198 3.6965 3.5608 4.0207 3.9495 3.7105 3.9050 3.9394 4.5434 3.6476 3.9865 3.9537 3.8847 3.8821 3.9027 0.9816 1.0029 1.0013 1.0040 1.0028 0.9989 1.0045 1.0133 1.0038 0.9987 0.9971 0.9899 1.0052 1.0030 1.0145 1.0017 0.9895 0.9987 1.0147 0.9966 0.9897 0.9886 0.9891 -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 1.0731 1.1443 1.0958 0.9395 0.9742 0.7744 1.1806 0.9658 0.9176 0.9203 0.8823 0.9231 0.8999 0.9937 0.9821 1.3178 1.3362 0.9949 0.9881 0.9837 1.0020 0.9923 0.9885 1.4841 1.0003 1.4830 0.9891 0.9126 1.0274 0.9643 1.3565 0.9863 1.4200 0.9794 1.3654 1.3666 1.3965 0.9710 1.4425 0.9942 1.3576 1.4259 0.9799 0.9681 1.3684 1.3660 1.4245 0.9811 1.4289 0.9760 1.4083 0.9783 1.4076 0.9784 0.9832 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 -0.032336959 -3928.132940731637 -62.51493 60.87868 -1.63625 59.40699 -58.24052 1.16647 1.95946 -2.54400 -0.58454 2.09276 5.31938