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:3.8696,-1.8828,-.1252;1.7417,-.9927,-1.5059;1.9406,-3.131,-1.4787;-4.2865,.4382,-.8697;1.2546,-2.0884,.3639;.4471,1.4436,.3919;-4.4336,-1.5637,.4562;-4.7213,-.0608,.3741;-2.923,-1.7588,.3948;-5.165,-2.295,-.671;-4.9968,-2.0716,1.7876;-2.121,-1.4312,1.4898;-2.2731,-2.1956,-.7536;-4.2027,1.8383,-.9283;-.7424,-1.5336,1.4404;-.8894,-2.316,-.8261;-.1309,-1.9791,.2802;-2.9953,2.3936,-.2129;-1.7902,1.7,-.2364;-3.0622,3.6203,.4383;-.6748,2.2214,.4018;-1.9366,4.1391,1.0629;-.7363,3.4445,1.0603;2.036,-2.0303,-.717;1.689,2.0162,.3817;2.0207,3.0308,-.5086;2.6343,1.5034,1.2568;3.3128,3.5345,-.5093;3.9264,2.0094,1.2376;4.27,3.029,.3614;-5.8002,.1145,.4971;-4.2179,.451,1.2053;-4.9749,-3.3692,-.6319;-6.2418,-2.1502,-.566;-4.8913,-1.9459,-1.6659;-4.761,-3.1268,1.9333;-6.0836,-1.9713,1.8025;-4.613,-1.523,2.6483;-2.5656,-1.0723,2.4088;-2.837,-2.4624,-1.6365;-4.1455,2.0985,-1.9892;-5.1129,2.3129,-.5382;-.1431,-1.2668,2.3016;-.4572,-2.6788,-1.7474;-1.7084,.7462,-.744;-3.9962,4.1688,.4642;-1.9948,5.0913,1.5746;.1274,3.8501,1.5717;1.2842,3.4219,-1.1998;2.3609,.7101,1.9411;3.5726,4.3246,-1.2022;4.6652,1.6046,1.9173;5.277,3.4251,.3522; 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 3603.0809905501 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 4.955e-06 Time for diagonalization 0.738 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.691 sec Total time needed 1.445 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:3.8696,-1.8828,-.1252;1.7417,-.9927,-1.5059;1.9406,-3.131,-1.4787;-4.2865,.4382,-.8697;1.2546,-2.0884,.3639;.4471,1.4436,.3919;-4.4336,-1.5637,.4562;-4.7213,-.0608,.3741;-2.923,-1.7588,.3948;-5.165,-2.295,-.671;-4.9968,-2.0716,1.7876;-2.121,-1.4312,1.4898;-2.2731,-2.1956,-.7536;-4.2027,1.8383,-.9283;-.7424,-1.5336,1.4404;-.8894,-2.316,-.8261;-.1309,-1.9791,.2802;-2.9953,2.3936,-.2129;-1.7902,1.7,-.2364;-3.0622,3.6203,.4383;-.6748,2.2214,.4018;-1.9366,4.1391,1.0629;-.7363,3.4445,1.0603;2.036,-2.0303,-.717;1.689,2.0162,.3817;2.0207,3.0308,-.5086;2.6343,1.5034,1.2568;3.3128,3.5345,-.5093;3.9264,2.0094,1.2376;4.27,3.029,.3614;-5.8002,.1145,.4971;-4.2179,.451,1.2053;-4.9749,-3.3692,-.6319;-6.2418,-2.1502,-.566;-4.8913,-1.9459,-1.6659;-4.761,-3.1268,1.9333;-6.0836,-1.9713,1.8025;-4.613,-1.523,2.6483;-2.5656,-1.0723,2.4088;-2.837,-2.4624,-1.6365;-4.1455,2.0985,-1.9892;-5.1129,2.3129,-.5382;-.1431,-1.2668,2.3016;-.4572,-2.6788,-1.7474;-1.7084,.7462,-.744;-3.9962,4.1688,.4642;-1.9948,5.0913,1.5746;.1274,3.8501,1.5717;1.2842,3.4219,-1.1998;2.3609,.7101,1.9411;3.5726,4.3246,-1.2022;4.6652,1.6046,1.9173;5.277,3.4251,.3522; 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:3.8696,-1.8828,-.1252;1.7417,-.9927,-1.5059;1.9406,-3.131,-1.4787;-4.2865,.4382,-.8697;1.2546,-2.0884,.3639;.4471,1.4436,.3919;-4.4336,-1.5637,.4562;-4.7213,-.0608,.3741;-2.923,-1.7588,.3948;-5.165,-2.295,-.671;-4.9968,-2.0716,1.7876;-2.121,-1.4312,1.4898;-2.2731,-2.1956,-.7536;-4.2027,1.8383,-.9283;-.7424,-1.5336,1.4404;-.8894,-2.316,-.8261;-.1309,-1.9791,.2802;-2.9953,2.3936,-.2129;-1.7902,1.7,-.2364;-3.0622,3.6203,.4383;-.6748,2.2214,.4018;-1.9366,4.1391,1.0629;-.7363,3.4445,1.0603;2.036,-2.0303,-.717;1.689,2.0162,.3817;2.0207,3.0308,-.5086;2.6343,1.5034,1.2568;3.3128,3.5345,-.5093;3.9264,2.0094,1.2376;4.27,3.029,.3614;-5.8002,.1145,.4971;-4.2179,.451,1.2053;-4.9749,-3.3692,-.6319;-6.2418,-2.1502,-.566;-4.8913,-1.9459,-1.6659;-4.761,-3.1268,1.9333;-6.0836,-1.9713,1.8025;-4.613,-1.523,2.6483;-2.5656,-1.0723,2.4088;-2.837,-2.4624,-1.6365;-4.1455,2.0985,-1.9892;-5.1129,2.3129,-.5382;-.1431,-1.2668,2.3016;-.4572,-2.6788,-1.7474;-1.7084,.7462,-.744;-3.9962,4.1688,.4642;-1.9948,5.0913,1.5746;.1274,3.8501,1.5717;1.2842,3.4219,-1.1998;2.3609,.7101,1.9411;3.5726,4.3246,-1.2022;4.6652,1.6046,1.9173;5.277,3.4251,.3522; 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 2985 GEPOL Volume 3261.8635 GEPOL Surface-area 1666.4827 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.8s) Overall time for CPCM initialization 0.9s -3928.11314644 3603.08099055 -7531.19413699 -12604.48880961 5073.29467262 -0.02255896 -7846.90230385 3918.78915741 2.00237930 121.999923783742 121.999923783742 243.999847567483 -198.381944780469 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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156.4173 156.5801 156.6890 156.9176 157.1098 157.4068 157.5955 158.0460 158.2314 158.3707 159.2314 159.4675 159.6954 159.9920 160.1186 160.3645 160.8246 161.6173 161.7152 162.5472 162.9922 163.0494 164.1631 165.0593 165.7616 165.9725 166.3309 167.2466 168.9863 170.6053 171.5600 172.6228 172.7638 173.3216 174.3418 174.8461 175.9756 176.8507 177.7196 178.5015 181.1035 183.8751 185.5359 186.4198 186.5174 188.0506 188.4499 188.6447 188.7156 188.8608 188.9972 189.1401 190.2292 190.5762 191.5144 191.9727 192.2578 192.5934 193.5355 195.1919 196.2029 196.4689 199.3072 199.6661 201.7650 203.0085 203.9588 204.5424 204.9130 206.2160 207.2351 207.3737 207.7333 210.3368 228.5392 230.0869 232.2940 232.8094 239.6789 242.5745 244.1096 245.7155 247.5262 248.2807 619.3280 620.5597 622.2748 624.8081 628.6041 631.8722 632.2359 633.6965 634.1247 634.4562 634.9348 635.4737 636.0027 636.6802 637.0348 637.5840 639.1689 640.8628 642.3056 648.5425 651.1889 657.2430 657.6011 658.2632 1211.1453 1211.7895 1216.8598 1557.2183 1563.4337 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 -0.041775 -0.161062 -0.161399 -0.367841 -0.272467 -0.312590 0.396649 -0.106654 -0.026389 -0.360540 -0.337725 -0.193913 -0.258565 0.064664 -0.232122 -0.129196 0.237778 0.044508 -0.318059 -0.213491 0.306910 -0.128906 -0.226686 0.436543 0.294108 -0.199163 -0.274562 -0.143038 -0.106232 -0.177419 0.106111 0.111834 0.115661 0.102210 0.094644 0.110645 0.102271 0.101083 0.140044 0.140091 0.104973 0.096889 0.147688 0.134677 0.141444 0.138937 0.157321 0.153375 0.156960 0.143159 0.157926 0.153633 0.157058 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 35.0418 9.1611 9.1614 8.3678 8.2725 8.3126 5.6034 6.1067 6.0264 6.3605 6.3377 6.1939 6.2586 5.9353 6.2321 6.1292 5.7622 5.9555 6.3181 6.2135 5.6931 6.1289 6.2267 5.5635 5.7059 6.1992 6.2746 6.1430 6.1062 6.1774 0.8939 0.8882 0.8843 0.8978 0.9054 0.8894 0.8977 0.8989 0.8600 0.8599 0.8950 0.9031 0.8523 0.8653 0.8586 0.8611 0.8427 0.8466 0.8430 0.8568 0.8421 0.8464 0.8429 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 -0.0418 -0.1611 -0.1614 -0.3678 -0.2725 -0.3126 0.3966 -0.1067 -0.0264 -0.3605 -0.3377 -0.1939 -0.2586 0.0647 -0.2321 -0.1292 0.2378 0.0445 -0.3181 -0.2135 0.3069 -0.1289 -0.2267 0.4365 0.2941 -0.1992 -0.2746 -0.1430 -0.1062 -0.1774 0.1061 0.1118 0.1157 0.1022 0.0946 0.1106 0.1023 0.1011 0.1400 0.1401 0.1050 0.0969 0.1477 0.1347 0.1414 0.1389 0.1573 0.1534 0.1570 0.1432 0.1579 0.1536 0.1571 1.1854 1.1326 1.1307 1.9408 2.1373 2.0471 3.5571 3.9784 3.5955 3.9147 3.9138 3.9681 4.0857 3.8996 3.9742 3.9799 3.7364 3.5686 4.0360 3.9527 3.7161 3.9045 3.9400 4.5363 3.6045 3.9473 3.9807 3.8961 3.8537 3.9029 1.0028 0.9816 0.9992 1.0048 1.0128 1.0014 1.0046 1.0032 1.0041 1.0029 0.9892 0.9971 1.0032 1.0265 1.0138 1.0028 0.9906 0.9995 0.9978 1.0107 0.9901 0.9919 0.9899 1.1854 1.1326 1.1307 1.9408 2.1373 2.0471 3.5571 3.9784 3.5955 3.9147 3.9138 3.9681 4.0857 3.8996 3.9742 3.9799 3.7364 3.5686 4.0360 3.9527 3.7161 3.9045 3.9400 4.5363 3.6045 3.9473 3.9807 3.8961 3.8537 3.9029 1.0028 0.9816 0.9992 1.0048 1.0128 1.0014 1.0046 1.0032 1.0041 1.0029 0.9892 0.9971 1.0032 1.0265 1.0138 1.0028 0.9906 0.9995 0.9978 1.0107 0.9901 0.9919 0.9899 -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 1.1234 1.0970 1.1024 0.9480 0.9869 0.9202 1.1688 0.9632 0.9013 0.9260 0.8837 0.8962 0.9232 0.9801 0.9926 1.3190 1.3599 1.0023 0.9917 0.9881 0.9950 0.9878 0.9848 1.4879 1.0022 1.5040 0.9839 0.9111 0.9639 1.0291 1.3456 1.0031 1.3899 0.9487 1.3690 1.3682 1.4037 0.9725 1.4413 0.9934 1.3553 1.4271 0.9793 0.9701 1.3627 1.3566 1.4317 0.9742 1.4027 0.9985 1.4089 0.9791 1.4097 0.9821 0.9831 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 -0.032866796 -3928.146013233443 -83.78073 82.46466 -1.31607 32.22514 -31.21269 1.01245 11.53480 -10.80475 0.73005 1.81385 4.61045