Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 53 54 55 56 57 S O O O N N 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 H H H H H H H H H 1 2 2 2 3 3 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 5 5 5 5 5 348.29059999999976 AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-2.0962,1.4621,.9481;1.6066,-1.5557,-.0949;.6297,.7804,1.2479;.3687,-.9786,2.6237;-2.5201,.7705,-.5004;-1.4328,.2252,1.9441;2.4374,-2.703,-.4589;3.8753,-2.1387,-.5276;3.7575,-.8613,.2468;2.4061,-.618,.434;1.9318,-3.2298,-1.7834;2.2962,-3.7277,.6536;4.6991,.0352,.7154;1.9703,.5085,1.1083;4.2657,1.1786,1.383;2.9105,1.4104,1.5829;-3.6674,-.1358,-.5031;-1.4397,.3942,-1.41;-4.5154,-.0246,-1.7651;-.5942,1.5689,-1.8702;-5.022,1.3815,-2.0665;.5649,1.1216,-2.7526;-.1076,-.0712,1.9837;-5.8604,1.9883,-.9504;1.4369,2.2822,-3.2049;-2.3188,-.6232,2.7308;4.1831,-1.9442,-1.5593;4.5982,-2.8358,-.1014;1.9941,-2.47,-2.5639;.8963,-3.566,-1.7105;2.5354,-4.0817,-2.0984;1.2573,-4.0381,.7747;2.6482,-3.3326,1.6088;2.8866,-4.6158,.4248;5.7565,-.143,.5649;4.9868,1.8921,1.7585;2.5759,2.2969,2.1072;-4.2828,.1008,.3652;-3.3379,-1.1752,-.3754;-1.9006,-.0655,-2.2866;-.8088,-.3845,-.9629;-3.9661,-.4063,-2.6299;-5.3664,-.7008,-1.6356;-1.2293,2.2725,-2.4175;-.2,2.1137,-1.0094;-5.6169,1.3427,-2.9828;-4.1768,2.0388,-2.2865;1.1778,.3983,-2.2064;.1787,.5905,-3.6282;-5.2721,2.1778,-.0511;-6.6871,1.3317,-.6694;-6.2922,2.9421,-1.257;.8627,3.0135,-3.7772;2.2583,1.9425,-3.8376;1.875,2.8039,-2.3516;-3.311,-.1815,2.7301;-1.9824,-.6918,3.765;-2.3891,-1.6303,2.3179; 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 1628 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 206 Dim 1265 ENuc 2784.9182214518 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 5.058e-06 Time for diagonalization 0.851 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.330 sec Total time needed 1.189 sec 16 8 8 8 7 7 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 1 1 1 1 1 1 1 1 1 348.29059999999976 AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-2.0962,1.4621,.9481;1.6066,-1.5557,-.0949;.6297,.7804,1.2479;.3687,-.9786,2.6237;-2.5201,.7705,-.5004;-1.4328,.2252,1.9441;2.4374,-2.703,-.4589;3.8753,-2.1387,-.5276;3.7575,-.8613,.2468;2.4061,-.618,.434;1.9318,-3.2298,-1.7834;2.2962,-3.7277,.6536;4.6991,.0352,.7154;1.9703,.5085,1.1083;4.2657,1.1786,1.383;2.9105,1.4104,1.5829;-3.6674,-.1358,-.5031;-1.4397,.3942,-1.41;-4.5154,-.0246,-1.7651;-.5942,1.5689,-1.8702;-5.022,1.3815,-2.0665;.5649,1.1216,-2.7526;-.1076,-.0712,1.9838;-5.8604,1.9883,-.9504;1.4369,2.2822,-3.2049;-2.3188,-.6232,2.7308;4.1831,-1.9442,-1.5593;4.5982,-2.8358,-.1014;1.9941,-2.47,-2.5639;.8963,-3.566,-1.7105;2.5354,-4.0817,-2.0984;1.2573,-4.0381,.7747;2.6482,-3.3326,1.6088;2.8866,-4.6158,.4248;5.7565,-.143,.5649;4.9868,1.8921,1.7585;2.5759,2.2969,2.1072;-4.2828,.1008,.3652;-3.3379,-1.1752,-.3754;-1.9006,-.0655,-2.2866;-.8088,-.3845,-.9629;-3.9661,-.4063,-2.6299;-5.3664,-.7008,-1.6356;-1.2293,2.2724,-2.4175;-.2,2.1137,-1.0094;-5.6169,1.3427,-2.9828;-4.1768,2.0388,-2.2865;1.1778,.3983,-2.2064;.1787,.5905,-3.6282;-5.2721,2.1778,-.0511;-6.6871,1.3317,-.6694;-6.2922,2.9421,-1.257;.8627,3.0135,-3.7772;2.2583,1.9425,-3.8376;1.875,2.8039,-2.3517;-3.311,-.1815,2.7301;-1.9824,-.6918,3.765;-2.3891,-1.6303,2.3179; 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" 348.29059999999976 AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-2.0962,1.4621,.9481;1.6066,-1.5557,-.0949;.6297,.7804,1.2479;.3687,-.9786,2.6237;-2.5201,.7705,-.5004;-1.4328,.2252,1.9441;2.4374,-2.703,-.4589;3.8753,-2.1387,-.5276;3.7575,-.8613,.2468;2.4061,-.618,.434;1.9318,-3.2298,-1.7834;2.2962,-3.7277,.6536;4.6991,.0352,.7154;1.9703,.5085,1.1083;4.2657,1.1786,1.383;2.9105,1.4104,1.5829;-3.6674,-.1358,-.5031;-1.4397,.3942,-1.41;-4.5154,-.0246,-1.7651;-.5942,1.5689,-1.8702;-5.022,1.3815,-2.0665;.5649,1.1216,-2.7526;-.1076,-.0712,1.9837;-5.8604,1.9883,-.9504;1.4369,2.2822,-3.2049;-2.3188,-.6232,2.7308;4.1831,-1.9442,-1.5593;4.5982,-2.8358,-.1014;1.9941,-2.47,-2.5639;.8963,-3.566,-1.7105;2.5354,-4.0817,-2.0984;1.2573,-4.0381,.7747;2.6482,-3.3326,1.6088;2.8866,-4.6158,.4248;5.7565,-.143,.5649;4.9868,1.8921,1.7585;2.5759,2.2969,2.1072;-4.2828,.1008,.3652;-3.3379,-1.1752,-.3754;-1.9006,-.0655,-2.2866;-.8088,-.3845,-.9629;-3.9661,-.4063,-2.6299;-5.3664,-.7008,-1.6356;-1.2293,2.2725,-2.4175;-.2,2.1137,-1.0094;-5.6169,1.3427,-2.9828;-4.1768,2.0388,-2.2865;1.1778,.3983,-2.2064;.1787,.5905,-3.6282;-5.2721,2.1778,-.0511;-6.6871,1.3317,-.6694;-6.2922,2.9421,-1.257;.8627,3.0135,-3.7772;2.2583,1.9425,-3.8376;1.875,2.8039,-2.3516;-3.311,-.1815,2.7301;-1.9824,-.6918,3.765;-2.3891,-1.6303,2.3179; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 1.6280 1.8900 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 3375 GEPOL Volume 2784.1943 GEPOL Surface-area 1583.5398 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.0s) Overall time for CPCM initialization 1.2s -1514.92678695 2784.91822145 -4299.84500840 -7609.08586285 3309.24085445 -0.02545207 -3024.03010882 1509.10332188 2.00385889 102.999721057851 102.999721057851 205.999442115702 -129.014854555271 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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966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 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 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 2.0000 2.0000 2.0000 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154.7105 154.9941 155.0535 155.1372 155.3056 155.4219 155.5039 155.7078 156.1353 156.3407 156.6270 156.7662 156.9083 157.0885 157.3859 157.7298 157.8442 158.1760 158.2395 158.3533 158.6987 158.7691 158.8158 159.1187 159.3217 159.7778 159.8736 159.9117 160.0861 160.2203 160.7454 160.8626 161.2741 161.7487 162.0034 162.6778 163.1384 163.3646 163.6399 164.3343 164.5687 165.4405 166.0465 167.7717 169.4520 169.6643 170.2853 172.5259 173.3275 176.3386 177.6651 178.0285 178.6086 181.0338 182.3816 186.5396 187.3987 188.4341 188.7950 189.4931 189.8688 190.8335 192.4210 192.9056 193.4658 194.5966 195.4926 196.1880 196.9238 198.1638 203.5369 205.1539 207.0050 207.6225 209.0347 251.0961 255.2861 262.8068 551.3694 618.2339 624.5297 633.2236 633.5585 634.8841 638.9274 639.3152 639.8225 641.2791 641.5286 642.7521 643.2427 643.2815 645.1943 646.2870 646.5592 647.2378 647.5052 650.8799 657.2828 893.4138 897.5355 1199.1696 1212.7816 1217.7534 -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 53 54 55 56 57 S O O O N N 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 H H H H H H H H H 0.017450 -0.359866 -0.309101 -0.479803 -0.122959 -0.160588 0.360193 -0.129497 -0.074016 0.277618 -0.304391 -0.325720 -0.184014 0.076827 -0.154590 -0.210967 -0.121366 -0.160983 -0.138348 -0.107092 -0.098030 -0.075302 0.475527 -0.275387 -0.284622 -0.174221 0.089984 0.099928 0.098537 0.101220 0.106233 0.099053 0.109760 0.101388 0.148254 0.155105 0.147155 0.107328 0.112836 0.116166 0.089859 0.076028 0.081461 0.078898 0.064421 0.069511 0.056327 0.031760 0.070356 0.071699 0.081726 0.092970 0.081214 0.090429 0.079354 0.100157 0.115620 0.118513 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 S O O O N N 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 H H H H H H H H H 15.9826 8.3599 8.3091 8.4798 7.1230 7.1606 5.6398 6.1295 6.0740 5.7224 6.3044 6.3257 6.1840 5.9232 6.1546 6.2110 6.1214 6.1610 6.1383 6.1071 6.0980 6.0753 5.5245 6.2754 6.2846 6.1742 0.9100 0.9001 0.9015 0.8988 0.8938 0.9009 0.8902 0.8986 0.8517 0.8449 0.8528 0.8927 0.8872 0.8838 0.9101 0.9240 0.9185 0.9211 0.9356 0.9305 0.9437 0.9682 0.9296 0.9283 0.9183 0.9070 0.9188 0.9096 0.9206 0.8998 0.8844 0.8815 16.0000 8.0000 8.0000 8.0000 7.0000 7.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0174 -0.3599 -0.3091 -0.4798 -0.1230 -0.1606 0.3602 -0.1295 -0.0740 0.2776 -0.3044 -0.3257 -0.1840 0.0768 -0.1546 -0.2110 -0.1214 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1.0116 1.0142 1.0276 1.0100 1.0200 1.0162 1.0070 1.0064 1.0019 1.0057 1.0012 1.0038 1.0007 1.0110 0.9999 0.9884 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 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.1411 0.9639 0.8197 1.0869 0.8655 1.1066 1.8715 0.8685 0.9166 1.2452 0.9074 0.9611 0.9391 0.9512 0.9487 0.9892 1.0052 1.3329 1.3900 1.3286 0.9885 0.9950 0.9831 0.9953 0.9759 0.9878 1.4295 0.9813 1.4467 1.4189 0.9892 0.9778 0.9411 0.9998 0.9925 0.9113 0.9891 1.0105 0.9359 1.0073 1.0081 0.9372 0.9859 1.0189 0.9328 1.0070 1.0045 0.9418 0.9998 1.0017 0.9882 0.9948 0.9974 0.9973 1.0005 0.9937 0.9808 0.9758 0.9821 0 4 0 5 1 6 1 9 2 13 2 22 3 22 4 16 4 17 5 22 5 25 6 7 6 10 6 11 7 8 7 26 7 27 8 9 8 12 9 13 10 28 10 29 10 30 11 31 11 32 11 33 12 14 12 34 13 15 14 15 14 35 15 36 16 18 16 37 16 38 17 19 17 39 17 40 18 20 18 41 18 42 19 21 19 43 19 44 20 23 20 45 20 46 21 24 21 47 21 48 23 49 23 50 23 51 24 52 24 53 24 54 25 55 25 56 25 57 -0.033202848 -1514.959989793401 -15.96038 15.90269 -0.05769 -4.79965 3.73541 -1.06425 -24.91763 23.42979 -1.48784 1.83020 4.65199