Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 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 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 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 324.2442999999998 AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:-.7071,-.8992,-1.7184;-1.5071,.0008,.1624;3.5561,2.0261,1.3228;-2.5199,-2.9853,.4908;-3.6673,-2.0644,.1973;-2.4432,-2.0326,-.6912;-2.6334,-4.4513,.1505;-1.697,-2.7304,1.7294;-4.9467,-2.5368,-.373;-1.5358,-.8712,-.6721;-6.1675,-2.3093,.1226;-7.3891,-2.8174,-.5829;-6.4465,-1.5448,1.3806;.292,.1149,-1.7952;1.3712,-.0534,-.7612;1.9469,1.0764,-.1959;1.8283,-1.3167,-.3947;2.9895,.9417,.7129;2.8492,-1.4372,.5353;3.4442,-.3126,1.0884;3.8831,3.1334,.59;4.4012,3.0496,-.6973;3.7325,4.3655,1.2117;4.7589,4.2149,-1.3607;4.1037,5.5208,.5392;4.6131,5.4531,-.7502;-3.7394,-1.2231,.8786;-2.5404,-2.5104,-1.6605;-1.6417,-4.8995,.0602;-3.1599,-4.632,-.7863;-3.1667,-4.9865,.9393;-.658,-3.0349,1.5824;-2.0956,-3.318,2.5592;-1.6998,-1.6884,2.0422;-4.8745,-3.1126,-1.2916;-7.1458,-3.3423,-1.5069;-8.0672,-1.9965,-.8332;-7.957,-3.5013,.0537;-7.0943,-2.1246,2.0427;-6.9838,-.6179,1.1627;-5.553,-1.2855,1.9448;-.1559,1.1092,-1.7337;.7128,.0074,-2.7959;1.5749,2.0594,-.4616;1.3917,-2.2092,-.8247;3.1992,-2.4196,.8246;4.2487,-.4062,1.8069;4.5341,2.0909,-1.1829;3.3298,4.4164,2.2156;5.1625,4.1485,-2.3629;3.9849,6.4797,1.0272;4.8963,6.3567,-1.2739; 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 1560 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 188 Dim 1170 ENuc 2169.5512670339 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 6.910e-06 Time for diagonalization 0.312 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.295 sec Total time needed 0.614 sec 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 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 1 324.2442999999998 AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:-.7071,-.8992,-1.7184;-1.5071,.0008,.1624;3.5561,2.0261,1.3228;-2.5199,-2.9853,.4908;-3.6673,-2.0644,.1973;-2.4432,-2.0326,-.6912;-2.6334,-4.4513,.1505;-1.697,-2.7304,1.7294;-4.9467,-2.5368,-.373;-1.5358,-.8712,-.6721;-6.1675,-2.3093,.1226;-7.3891,-2.8174,-.5829;-6.4465,-1.5448,1.3806;.292,.1149,-1.7952;1.3712,-.0534,-.7612;1.9469,1.0764,-.1959;1.8283,-1.3167,-.3947;2.9895,.9417,.7129;2.8492,-1.4372,.5353;3.4442,-.3126,1.0884;3.8831,3.1334,.59;4.4012,3.0496,-.6973;3.7325,4.3655,1.2117;4.7589,4.2149,-1.3607;4.1037,5.5208,.5392;4.6131,5.4531,-.7502;-3.7394,-1.2231,.8786;-2.5404,-2.5104,-1.6605;-1.6417,-4.8995,.0602;-3.1599,-4.632,-.7863;-3.1667,-4.9865,.9393;-.658,-3.0349,1.5824;-2.0956,-3.318,2.5592;-1.6998,-1.6884,2.0422;-4.8745,-3.1126,-1.2916;-7.1458,-3.3423,-1.5069;-8.0672,-1.9965,-.8332;-7.957,-3.5013,.0537;-7.0943,-2.1246,2.0427;-6.9838,-.6179,1.1627;-5.553,-1.2855,1.9448;-.1559,1.1092,-1.7337;.7128,.0074,-2.7959;1.5749,2.0594,-.4616;1.3917,-2.2092,-.8247;3.1992,-2.4196,.8246;4.2487,-.4062,1.8069;4.5341,2.0909,-1.1829;3.3298,4.4164,2.2156;5.1625,4.1484,-2.3629;3.9849,6.4797,1.0272;4.8963,6.3567,-1.2739; 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" 324.2442999999998 AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:-.7071,-.8992,-1.7184;-1.5071,.0008,.1624;3.5561,2.0261,1.3228;-2.5199,-2.9853,.4908;-3.6673,-2.0644,.1973;-2.4432,-2.0326,-.6912;-2.6334,-4.4513,.1505;-1.697,-2.7304,1.7294;-4.9467,-2.5368,-.373;-1.5358,-.8712,-.6721;-6.1675,-2.3093,.1226;-7.3891,-2.8174,-.5829;-6.4465,-1.5448,1.3806;.292,.1149,-1.7952;1.3712,-.0534,-.7612;1.9469,1.0764,-.1959;1.8283,-1.3167,-.3947;2.9895,.9417,.7129;2.8492,-1.4372,.5353;3.4442,-.3126,1.0884;3.8831,3.1334,.59;4.4012,3.0496,-.6973;3.7325,4.3655,1.2117;4.7589,4.2149,-1.3607;4.1037,5.5208,.5392;4.6131,5.4531,-.7502;-3.7394,-1.2231,.8786;-2.5404,-2.5104,-1.6605;-1.6417,-4.8995,.0602;-3.1599,-4.632,-.7863;-3.1667,-4.9865,.9393;-.658,-3.0349,1.5824;-2.0956,-3.318,2.5592;-1.6998,-1.6884,2.0422;-4.8745,-3.1126,-1.2916;-7.1458,-3.3423,-1.5069;-8.0672,-1.9965,-.8332;-7.957,-3.5013,.0537;-7.0943,-2.1246,2.0427;-6.9838,-.6179,1.1627;-5.553,-1.2855,1.9448;-.1559,1.1092,-1.7337;.7128,.0074,-2.7959;1.5749,2.0594,-.4616;1.3917,-2.2092,-.8247;3.1992,-2.4196,.8246;4.2487,-.4062,1.8069;4.5341,2.0909,-1.1829;3.3298,4.4164,2.2156;5.1625,4.1485,-2.3629;3.9849,6.4797,1.0272;4.8963,6.3567,-1.2739; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 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 3083 GEPOL Volume 2523.7560 GEPOL Surface-area 1474.0171 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1117.87058716 2169.55126703 -3287.42185419 -5828.85421939 2541.43236520 -0.02653684 -2230.67347264 1112.80288548 2.00455400 93.999914200899 93.999914200899 187.999828401798 -110.227103362040 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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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 2.0000 2.0000 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15.5772 15.6592 15.7808 15.8796 15.9356 15.9769 16.0011 16.1244 16.2168 16.2609 16.4576 16.5265 16.5647 16.6344 16.7541 16.8373 16.9500 17.0406 17.1708 17.3484 17.4739 17.5079 17.7580 17.9905 18.0644 18.2057 18.3356 18.4564 18.5251 18.7409 19.0199 19.1396 19.3352 19.5731 19.5913 19.7322 19.8430 19.9513 20.0390 20.0763 20.3444 20.3727 20.4901 20.6354 20.7514 20.8017 20.9985 21.0187 21.2061 21.3654 21.4438 21.5050 21.6214 21.9239 21.9850 22.0350 22.1172 22.3094 22.5054 22.7064 22.9500 23.1008 23.3020 23.5074 23.5438 23.6326 23.8018 23.9739 24.0697 24.1216 24.2701 24.3171 24.5034 24.5904 24.6629 25.0186 25.1064 25.2668 25.4464 25.6135 25.7582 25.8921 26.0782 26.2001 26.2461 26.4089 26.7209 26.9105 27.0053 27.0936 27.1960 27.4614 27.4968 27.7137 27.8021 27.9924 28.1737 28.3200 28.3480 28.5633 28.6809 28.7577 28.9237 29.0527 29.0841 29.2077 29.2487 29.3511 29.4979 29.6194 29.7589 29.8096 29.9509 30.0863 30.2085 30.3408 30.3921 30.5661 30.6239 30.7563 30.9571 31.0330 31.0883 31.2154 31.4437 31.4830 31.7429 31.7736 31.9661 32.0579 32.3184 32.4220 32.5933 32.7076 32.8554 32.9599 32.9831 33.1445 33.2829 33.4601 33.5044 33.7169 33.8357 34.1138 34.1358 34.2598 34.3588 34.4744 34.6983 34.7870 34.9656 35.1994 35.2303 35.3662 35.5460 35.6729 35.7385 35.9240 35.9971 36.1714 36.2512 36.3278 36.4912 36.6209 36.7379 36.9166 36.9772 37.1298 37.2742 37.5268 37.6267 37.7376 37.7422 37.9716 38.1329 38.2188 38.3514 38.5017 38.6394 38.8398 38.8774 38.9407 39.0298 39.0956 39.2476 39.3362 39.4291 39.6475 39.7361 39.8242 40.1547 40.3491 40.3806 40.4166 40.5729 40.7536 40.8804 41.0499 41.0838 41.3089 41.5161 41.5539 41.6365 41.7180 41.9061 41.9366 42.2023 42.2941 42.3470 42.4980 42.6281 42.8023 42.8918 42.9657 43.0645 43.2111 43.2834 43.4569 43.5619 43.6468 43.7739 43.9584 44.0891 44.2111 44.2299 44.4913 44.5725 44.6727 44.7002 44.9186 45.0290 45.1546 45.4175 45.4936 45.6235 45.6688 45.8167 46.0095 46.1157 46.3455 46.4592 46.6387 46.6923 46.7461 46.8385 47.0170 47.0207 47.2689 47.4519 47.5601 47.6301 47.8566 47.9722 48.1424 48.2995 48.4616 48.6212 48.8513 48.9028 49.1186 49.2940 49.3848 49.5769 49.8856 50.0282 50.2272 50.4010 50.5289 50.8794 51.0412 51.2088 51.4039 51.7422 51.9527 52.1957 52.4487 52.5923 52.8350 53.0161 53.1313 53.2990 53.6005 53.7132 54.3340 54.6221 54.8382 55.0169 55.2199 55.6931 55.8942 56.0993 56.2547 56.5258 56.5596 56.7194 56.7653 57.2158 57.2630 57.5616 57.8203 57.9693 58.1643 58.3605 58.5814 59.0684 59.2228 59.4689 59.6575 59.8497 60.0430 60.1355 60.5772 60.7406 60.9487 61.3348 61.4610 61.7347 62.5734 62.6417 62.8117 62.8733 63.3690 63.4792 63.5316 63.8871 64.1591 64.2533 64.4738 64.6537 65.0477 65.3292 65.4953 65.6881 65.7523 65.9721 66.0983 66.4255 66.9394 67.1487 67.4265 67.5527 67.6092 67.8037 68.1800 68.3207 68.7528 68.8124 69.0664 69.4209 69.7257 69.8591 70.3182 70.5139 70.7116 70.9380 71.2648 71.6829 71.8769 72.0723 72.2564 72.5059 72.5788 72.8689 73.1171 73.3939 73.4453 73.9787 74.2137 74.3416 74.4592 74.5561 74.7050 74.9522 74.9678 75.1514 75.3349 75.4307 75.5954 76.0078 76.2264 76.3045 76.6403 76.7295 76.9583 76.9992 77.1608 77.3496 77.4272 77.6945 77.7520 77.9904 78.0702 78.2079 78.4748 78.6647 78.7280 78.8057 79.0378 79.0733 79.2178 79.2318 79.4410 79.4540 79.5307 79.6099 79.7129 79.7994 79.8398 80.0722 80.1641 80.4115 80.4551 80.5887 80.6870 80.7918 80.9631 81.1396 81.2795 81.4858 81.6995 81.8635 81.9051 82.1636 82.2762 82.4125 82.4700 82.5908 82.6620 82.8471 82.9339 83.1135 83.1666 83.3362 83.4804 83.6326 83.7882 83.8817 83.9695 84.2962 84.3978 84.4902 84.4958 84.6293 84.7752 84.8676 84.9462 85.1034 85.2702 85.3535 85.5075 85.5700 85.6279 85.7165 85.7734 85.8169 85.9561 86.1547 86.2118 86.3009 86.4163 86.5318 86.5687 86.8494 86.8726 86.9444 87.1910 87.3289 87.5906 87.6897 87.8297 88.0035 88.0373 88.0954 88.2114 88.3954 88.5648 88.7472 88.8874 88.9918 89.0490 89.2509 89.3408 89.3610 89.5462 89.6268 89.7939 89.9096 89.9569 90.0596 90.2008 90.3042 90.4704 90.6734 90.9178 91.0828 91.2885 91.4040 91.6429 91.8469 92.0552 92.0916 92.2380 92.3188 92.4096 92.5708 92.7527 92.8457 92.9033 93.0059 93.1179 93.2156 93.3505 93.4571 93.5425 93.6239 93.6720 93.7102 93.8179 93.9112 94.0978 94.2493 94.2745 94.4661 94.5161 94.7306 94.8408 94.9402 95.0880 95.1838 95.2768 95.3807 95.5110 95.6661 95.8106 95.9413 96.2092 96.3245 96.6232 96.7000 96.8013 96.9362 97.0174 97.0965 97.2233 97.3263 97.4683 97.5960 97.8137 97.9106 98.0023 98.1603 98.3408 98.3557 98.5107 98.6127 98.7072 98.7806 98.8472 98.9625 99.0026 99.2416 99.3496 99.5552 99.7071 99.9027 100.1059 100.1863 100.4152 100.4703 100.5707 100.7318 101.0030 101.1598 101.3668 101.5937 101.7259 101.8253 101.9937 102.1474 102.3561 102.5559 102.6606 102.7880 102.8278 103.1460 103.2788 103.3768 103.5075 103.6416 104.3299 104.3834 104.6843 104.8285 104.8936 104.9389 105.1495 105.1917 105.3530 105.5516 105.6597 105.7364 105.8539 105.9004 105.9611 106.1247 106.2756 106.4433 106.5635 106.6308 106.6677 106.9050 106.9922 107.1285 107.2248 107.4740 107.5663 107.7108 107.7760 108.0126 108.1613 108.4505 108.7056 108.7595 108.9220 108.9886 109.0581 109.1647 109.3086 109.4772 109.5854 109.6045 109.8460 109.9285 110.1257 110.2212 110.5731 110.6643 110.8019 111.0776 111.1214 111.1966 111.3450 111.4335 111.7969 111.8626 112.0688 112.3297 112.4233 112.5610 112.7090 112.9820 113.1885 113.3576 113.4104 113.5575 113.7541 113.9046 114.1085 114.2564 114.3404 114.5230 114.6432 114.7350 114.8821 114.9616 115.0433 115.2944 115.3254 115.4607 115.6145 115.7347 115.9216 116.0829 116.3394 116.5158 116.6273 116.7482 116.9358 116.9879 117.0128 117.1750 117.2417 117.4415 117.5192 117.5710 117.7311 117.8709 117.9077 118.0351 118.1342 118.3283 118.3833 118.4785 118.5578 118.7213 118.9194 119.2031 119.2539 119.5023 119.5737 119.7098 119.7647 119.9425 120.0868 120.2015 120.3670 120.5284 120.7000 120.7703 120.9005 120.9852 121.1971 121.4394 121.5386 121.8448 122.0709 122.3094 122.4406 122.6632 122.9214 122.9636 123.1090 123.4751 123.7013 123.9756 124.2700 124.3895 124.8164 125.1225 125.3203 125.5952 125.8103 126.1894 126.2567 126.4331 126.5835 126.8911 127.4812 127.6435 127.9139 128.1963 128.4435 128.5904 128.7451 129.1752 129.2245 129.2548 129.4501 129.5111 129.7587 129.9084 129.9263 130.1968 130.3168 130.4230 130.6763 130.7332 130.9092 131.0358 131.1755 131.3119 131.4199 131.4945 131.8210 131.9831 132.1199 132.1602 132.4250 132.8841 133.1274 133.2359 133.5906 133.7900 133.9238 133.9743 134.4139 134.6595 134.7996 134.9791 135.1191 135.2593 135.6165 135.7187 136.2017 136.2271 136.7653 137.1912 137.4826 137.8328 137.9616 138.1991 138.4248 138.6555 138.8674 139.2216 139.4380 139.9026 140.1429 140.2280 140.6293 140.9703 141.1758 141.2737 141.3988 141.6485 141.8615 142.5972 143.0813 143.1446 143.5937 143.8289 144.1895 144.2938 144.4186 144.4557 144.7668 144.9902 145.1694 145.2472 145.3716 145.6938 145.7667 145.8832 146.2233 146.3625 146.3681 146.4490 146.7574 147.2166 147.3404 147.7534 147.9550 148.0788 148.2232 148.2957 148.4288 148.5890 149.0107 149.1062 149.3232 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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 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 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 -0.290015 -0.460635 -0.330045 0.118918 0.037540 -0.101657 -0.266307 -0.278025 -0.281896 0.377182 -0.038331 -0.220493 -0.256826 0.097956 0.052641 -0.197127 -0.265544 0.251531 -0.107558 -0.244829 0.274336 -0.179862 -0.246617 -0.151189 -0.122337 -0.186788 0.090432 0.088787 0.097045 0.087060 0.097243 0.092758 0.099055 0.094341 0.116027 0.087944 0.092549 0.093294 0.093047 0.098671 0.091491 0.114993 0.121241 0.141859 0.141465 0.156487 0.146693 0.154018 0.145561 0.158806 0.157334 0.157777 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 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 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 8.2900 8.4606 8.3300 5.8811 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