Orca 5.0.4 RELEASE 1 2 3 4 5 35s16p2d 18s5p2d 18s5p2d 18s5p2d 5s2p 5s4p2d 4s3p2d 4s3p2d 4s3p2d 3s2p 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 S S N N O O C C C C C N N C N C C N C C H H H H H H H H H H H H 1 1 2 2 3 3 4 4 4 4 4 2 2 4 2 4 4 2 4 4 5 5 5 5 5 5 5 5 5 5 5 5 300.2759999999999 AuxInfo=1/0/N:8,7,9,19,11,17,10,20,14,16,4,3,13,15,12,18,6,5,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.1,18.1,19.1,20.1/rA:32nS1S1NNO1O1CCC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s9;s4s9;s10;s11;s2s12s13;;s1s15;s3s15;s16;s7s17;s5s18s19;s15;s13;s3;s3;s4;s4;s18;s12;s7;s8;s8;s8;/rC:-4.2061,-4.0556,-2.1197;5.7726,-1.5197,-1.3274;-.9963,-.3367,-1.9409;1.9197,-3.2725,1.1806;-.9912,-3.5658,1.5433;1.4783,.8155,-1.2056;.1459,-1.054,.7226;-.2996,.3567,1.1153;1.5288,-1.1514,.1183;2.0704,-.1781,-.7463;2.3186,-2.2482,.4288;3.3989,-.3497,-1.1333;3.6053,-2.3212,-.0378;4.1947,-1.3832,-.8116;-2.4214,-2.1217,-1.8594;-2.9686,-3.2474,-1.3511;-1.4119,-1.4041,-1.267;-2.4267,-3.6577,-.1905;-.9082,-1.8157,-.0451;-1.4002,-3.0207,.5018;-2.7925,-1.8003,-2.7449;4.1695,-3.1251,.2053;-1.3736,-.1422,-2.8547;-.1654,.1766,-1.6421;.9396,-3.3809,1.4313;2.5357,-4.0568,1.3287;-2.7846,-4.5113,.218;3.784,.3634,-1.7386;.2142,-1.5802,1.677;-.5872,.9859,.2763;-1.16,.2758,1.7829;.5011,.8652,1.6567; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 3506 RIJ-COSX (HFX calculated with COS-X)) on IntName 3n-f_water__TDDFT HFTyp RHF Charge 0 Mult 1 NEL 162 Dim 576 ENuc 1850.7350285135 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 1.243e-06 Time for diagonalization 0.044 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.030 sec Total time needed 0.076 sec PBE0 aug-cc-pVDZ AutoAux D4 VeryTightSCF pal nproc 10 end %basis PCDTrimAuxJ Coulomb PCDTrimAuxJK Coulomb PCDTrimAuxC Coulomb PCDThresh -1 end 0 1 maxcore 10000 %cpcm SMD true SMDSolvent "water" tddft nroots 200 maxdim 100 DoNTO true NTOStates 1,2,3,4,5,6,7,8,9,10 300.2759999999999 AuxInfo=1/0/N:8,7,9,19,11,17,10,20,14,16,4,3,13,15,12,18,6,5,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.1,18.1,19.1,20.1/rA:32nS1S1NNO1O1CCC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s9;s4s9;s10;s11;s2s12s13;;s1s15;s3s15;s16;s7s17;s5s18s19;s15;s13;s3;s3;s4;s4;s18;s12;s7;s8;s8;s8;/rC:-4.2061,-4.0556,-2.1197;5.7726,-1.5197,-1.3274;-.9963,-.3367,-1.9409;1.9197,-3.2725,1.1806;-.9912,-3.5658,1.5433;1.4783,.8155,-1.2056;.1459,-1.054,.7226;-.2996,.3567,1.1153;1.5288,-1.1514,.1183;2.0704,-.1781,-.7463;2.3186,-2.2482,.4288;3.3989,-.3497,-1.1333;3.6053,-2.3212,-.0378;4.1947,-1.3832,-.8116;-2.4214,-2.1217,-1.8594;-2.9686,-3.2474,-1.3511;-1.4119,-1.4041,-1.267;-2.4267,-3.6577,-.1905;-.9082,-1.8157,-.0451;-1.4002,-3.0207,.5018;-2.7925,-1.8003,-2.7449;4.1695,-3.1251,.2053;-1.3736,-.1422,-2.8547;-.1654,.1766,-1.6421;.9396,-3.3809,1.4313;2.5357,-4.0568,1.3287;-2.7846,-4.5113,.218;3.784,.3634,-1.7386;.2142,-1.5802,1.677;-.5872,.9859,.2763;-1.16,.2758,1.7829;.5011,.8652,1.6567; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S N O C H 2.4900 1.8900 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 1671 GEPOL Volume 2206.9879 GEPOL Surface-area 1139.2001 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -1662.68469706 1850.73502851 -3513.41972557 -5957.24560879 2443.82588322 -0.06500465 -3319.40563742 1656.72094037 2.00359974 81.000039625178 81.000039625178 162.000079250357 -121.529306013623 -5.709556754380 -127.238862768003 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 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50.1351 50.4808 50.6097 50.8657 51.1628 51.3948 52.0229 52.1744 52.2548 52.6673 52.8734 53.1282 53.2945 53.4169 53.5471 53.8795 54.1352 54.2729 54.5489 54.9906 55.3532 55.4979 55.6255 55.8139 55.9894 56.2528 56.4466 56.5404 56.8334 57.1261 57.4200 57.5485 58.0686 58.1279 58.2682 58.5241 58.9273 59.0385 59.4844 60.0252 60.2221 60.2592 60.5712 61.2814 61.3503 61.6940 61.7465 62.3865 62.4108 62.6541 63.0051 63.1828 63.4964 63.6815 63.8744 64.3948 64.4238 65.1433 65.5143 65.9513 66.0814 66.3486 66.5123 66.6293 66.8139 67.1764 67.5050 67.6900 67.9723 68.0451 68.1725 68.4674 68.6483 68.9952 69.2299 69.6002 69.7030 69.7992 69.8533 70.1147 70.3396 70.4833 70.8383 71.5876 71.9056 72.1641 72.6757 72.9252 73.0725 73.8268 74.1322 74.4273 74.7867 75.1237 75.6597 76.0510 76.4764 77.5206 78.2077 78.9968 79.5682 79.7294 80.3239 80.9523 81.0089 81.5927 82.5233 83.9668 84.3230 85.4135 85.6067 86.4742 86.8032 88.0079 88.1349 88.9472 90.2872 90.6076 94.0344 94.2682 94.9594 95.3601 95.6941 96.9124 97.4761 97.9231 98.9125 99.3949 100.0559 100.2231 101.0887 102.6998 104.4373 104.9069 105.8028 106.0583 114.0284 121.7811 131.5190 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 S S N N O O C C C C C N N C N C C N C C H H H H H H H H H H H H -0.305711 -0.307918 -0.035024 -0.174797 -0.960075 -0.948386 -0.385015 1.169137 1.123658 0.795799 0.188502 -0.474777 -0.458487 0.445692 -0.426753 0.437901 -0.168504 -0.505143 1.296419 0.812220 -0.003101 0.011539 -0.064073 0.018455 -0.004495 -0.024765 0.013803 -0.001589 -0.546325 -0.216868 -0.162964 -0.138357 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 S S N N O O C C C C C N N C N C C N C C H H H H H H H H H H H H 0.469110 0.469823 0.372794 0.374958 0.050065 0.061902 -0.162094 0.182734 -0.043977 -0.337224 -0.175564 0.153529 0.166638 -0.716740 0.166043 -0.716114 -0.178413 0.153644 -0.048829 -0.344519 0.054340 0.054877 0.033729 -0.101636 -0.080105 0.034584 0.045932 0.045048 0.027905 -0.026517 0.006017 0.008059 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 S S N N O O C C C C C N N C N C C N C C H H H H H H H H H H H H 16.3057 16.3079 7.0350 7.1748 8.9601 8.9484 6.3850 4.8309 4.8763 5.2042 5.8115 7.4748 7.4585 5.5543 7.4268 5.5621 6.1685 7.5051 4.7036 5.1878 1.0031 0.9885 1.0641 0.9815 1.0045 1.0248 0.9862 1.0016 1.5463 1.2169 1.1630 1.1384 16.0000 16.0000 7.0000 7.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 7.0000 7.0000 6.0000 7.0000 6.0000 6.0000 7.0000 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 -0.3057 -0.3079 -0.0350 -0.1748 -0.9601 -0.9484 -0.3850 1.1691 1.1237 0.7958 0.1885 -0.4748 -0.4585 0.4457 -0.4268 0.4379 -0.1685 -0.5051 1.2964 0.8122 -0.0031 0.0115 -0.0641 0.0185 -0.0045 -0.0248 0.0138 -0.0016 -0.5463 -0.2169 -0.1630 -0.1384 1.6790 1.6791 2.9050 2.9756 1.2805 1.2085 2.4841 3.3204 1.0762 0.4636 -1.0133 2.9740 2.8278 2.9870 2.8330 3.0250 0.2483 2.9491 0.7349 0.1545 0.8346 0.8326 0.8461 0.8017 0.9163 0.8275 0.8543 0.8614 0.7137 0.6640 0.6467 0.6085 1.6790 1.6791 2.9050 2.9756 1.2805 1.2085 2.4841 3.3204 1.0762 0.4636 -1.0133 2.9740 2.8278 2.9870 2.8330 3.0250 0.2483 2.9491 0.7349 0.1545 0.8346 0.8326 0.8461 0.8017 0.9163 0.8275 0.8543 0.8614 0.7137 0.6640 0.6467 0.6085 -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 1.6991 0.1004 1.6960 0.1475 1.1402 -0.2625 1.1191 0.9299 -0.2326 1.0539 0.9618 1.1205 0.1179 -0.1042 0.1236 0.1044 0.9858 0.1328 0.9713 0.1503 0.1458 1.5613 0.8543 -0.5218 -0.5693 0.1015 -0.4331 0.7303 -0.3450 0.2828 -0.4388 0.4488 0.2434 0.3170 -0.1072 0.7090 0.6527 0.5530 -1.0605 0.2538 0.1574 0.2498 -0.1330 0.8888 -0.2255 0.8371 -0.1337 -0.2355 -0.1254 -0.1379 0.4987 -0.2443 0.1684 -0.1637 -0.1552 -0.4455 0.8926 1.1141 1.0027 1.1631 -0.1526 -0.1676 1.0104 0.6904 0.1773 -0.1692 1.1421 -0.2550 0.8758 0.1706 -0.2160 -0.1488 -0.1573 -0.7941 -0.1736 -0.1250 -0.1015 0.1540 0.6816 1.1273 -0.2573 -0.1700 0.6214 -0.1115 -0.1472 -0.1304 0.1318 -0.1504 -0.1204 -0.1123 0 15 0 16 1 13 2 6 2 16 2 18 2 22 2 23 3 8 3 10 3 24 3 25 3 28 4 6 4 10 4 16 4 19 4 24 5 9 5 16 5 23 6 7 6 8 6 9 6 10 6 11 6 16 6 18 6 19 6 23 6 28 6 29 6 30 6 31 7 23 7 29 7 30 7 31 8 10 8 12 8 13 8 18 8 24 8 28 9 10 9 11 9 12 9 13 9 23 10 11 10 12 10 13 10 18 10 21 10 25 10 28 11 13 11 27 12 13 12 21 13 21 13 27 14 15 14 16 14 18 14 19 14 20 15 16 15 17 15 18 15 19 15 20 15 26 16 18 16 19 16 22 16 29 17 18 17 19 17 26 18 19 18 23 18 28 19 26 22 23 24 25 24 28 29 30 29 31 30 31 SINGLET 1 0.152262 77 77 78 78 79 a a a a a 81 82 81 82 81 a a a a a 0.103532 0.249563 0.465747 0.136005 0.010295 -0.32176385 -0.49956257 -0.68245657 -0.36878884 -0.10146276 2 0.152485 77 77 78 78 78 a a a a a 81 82 81 82 83 a a a a a 0.463742 0.139053 0.106703 0.258247 0.010922 0.68098600 -0.37289765 -0.32665392 0.50817962 0.10450876 3 0.157255 80 a 81 a 0.959430 -0.97950514 4 0.167660 79 80 80 a a a 81 82 83 a a a 0.017772 0.488012 0.446401 -0.13331019 -0.69857870 0.66813257 5 0.170450 80 80 a a 82 83 a a 0.456847 0.489303 0.67590432 0.69950211 6 0.175905 71 72 75 79 80 a a a a a 81 82 83 82 84 a a a a a 0.015793 0.012784 0.032990 0.023394 0.875095 -0.12567063 0.11306536 0.18163094 -0.15295149 -0.93546536 7 0.178206 75 79 80 a a a 81 81 82 a a a 0.017347 0.908737 0.017440 -0.13170803 -0.95327681 0.13205966 8 0.181282 76 79 79 a a a 84 82 83 a a a 0.026044 0.609038 0.301543 -0.16138257 -0.78040876 0.54912929 9 0.184016 76 79 79 79 80 a a a a a 84 82 83 84 84 a a a a a 0.014768 0.289730 0.590221 0.010517 0.024685 -0.12152215 0.53826581 0.76825822 0.10255010 -0.15711605 10 0.186657 76 77 78 79 80 a a a a a 83 83 84 84 83 a a a a a 0.035002 0.136955 0.060023 0.691832 0.010636 -0.18708732 -0.37007408 0.24499620 0.83176415 -0.10313274 11 0.187457 74 77 77 78 78 78 79 a a a a a a a 83 83 84 82 83 84 84 a a a a a a a 0.011866 0.217389 0.186661 0.022084 0.416908 0.035774 0.067285 0.10893225 -0.46624948 -0.43204294 -0.14860576 0.64568393 0.18914012 -0.25939426 12 0.188666 79 80 a a 86 85 a a 0.043409 0.910144 -0.20834778 0.95401472 13 0.189294 77 77 77 78 78 78 79 a a a a a a a 82 83 84 82 83 84 84 a a a a a a a 0.017762 0.226450 0.099275 0.016544 0.182245 0.290295 0.115986 0.13327413 -0.47586797 0.31507896 0.12862255 -0.42690127 0.53879074 -0.34056671 14 0.194788 77 77 78 78 a a a a 81 82 81 82 a a a a 0.301007 0.070978 0.112273 0.475420 0.54864095 -0.26641788 0.33507177 -0.68950706 15 0.194869 77 77 78 78 a a a a 81 82 81 82 a a a a 0.117198 0.491865 0.294570 0.070406 -0.34234157 -0.70133092 0.54274288 0.26534063 16 0.197534 79 80 a a 85 86 a a 0.361298 0.596130 -0.60108047 0.77209447 17 0.198464 75 76 76 a a a 82 81 82 a a a 0.105253 0.802325 0.012180 0.32442788 -0.89572597 -0.11036160 18 0.202251 75 76 a a 81 82 a a 0.601506 0.297846 0.77556829 -0.54575263 19 0.205892 77 77 78 78 78 a a a a a 83 84 83 84 85 a a a a a 0.272695 0.105796 0.179748 0.376314 0.017917 0.52220188 0.32526294 0.42396641 0.61344445 0.13385509 20 0.206767 77 77 77 77 78 78 78 78 78 a a a a a a a a a 83 84 85 86 83 84 85 86 88 a a a a a a a a a 0.021213 0.262014 0.120087 0.152107 0.088428 0.035667 0.213066 0.037455 0.011887 0.14564650 -0.51187343 -0.34653510 0.39000877 -0.29736789 0.18885777 0.46159064 -0.19353285 0.10902954 21 0.207163 77 77 77 77 77 78 78 78 78 79 a a a a a a a a a a 83 84 85 86 88 84 85 86 88 85 a a a a a a a a a a 0.025617 0.021707 0.212513 0.108828 0.014104 0.040002 0.277484 0.190313 0.018431 0.020543 0.16005359 -0.14733460 -0.46099103 -0.32989161 -0.11875889 0.20000615 -0.52676796 -0.43624890 -0.13575968 -0.14332663 22 0.207730 77 77 77 77 77 78 78 78 78 a a a a a a a a a 83 84 85 86 88 83 84 85 86 a a a a a a a a a 0.058349 0.291249 0.219764 0.049327 0.012944 0.076686 0.093163 0.044128 0.109539 0.24155591 -0.53967504 0.46878999 -0.22209652 0.11376959 -0.27692199 0.30522662 -0.21006665 0.33096706 23 0.210061 75 76 76 79 79 80 80 80 a a a a a a a a 81 82 83 85 86 86 87 88 a a a a a a a a 0.180272 0.330086 0.099994 0.033088 0.011137 0.031300 0.226635 0.023382 -0.42458451 -0.57453084 0.31621850 0.18190118 -0.10552986 0.17691902 -0.47606166 0.15291284 24 0.210255 75 75 76 76 76 76 79 79 80 80 80 a a a a a a a a a a a 81 82 81 82 83 85 85 86 86 87 88 a a a a a a a a a a a 0.075212 0.011956 0.010490 0.206905 0.029483 0.013739 0.039706 0.037623 0.022059 0.402708 0.100240 -0.27424742 0.10934371 0.10242160 -0.45486828 0.17170481 0.11721138 -0.19926470 0.19396714 -0.14852194 0.63459317 -0.31660707 25 0.211443 75 78 79 79 80 80 a a a a a a 85 85 85 89 86 87 a a a a a a 0.011349 0.022674 0.473524 0.014237 0.286119 0.141701 0.10653157 -0.15057838 0.68813056 0.11931762 0.53490092 0.37643241 26 0.211708 75 76 76 76 79 79 80 80 80 80 a a a a a a a a a a 82 81 83 85 85 86 86 87 88 89 a a a a a a a a a a 0.074265 0.015980 0.032273 0.045662 0.012418 0.116380 0.010488 0.179052 0.429006 0.010009 0.27251678 0.12641179 -0.17964697 0.21368744 0.11143585 0.34114516 0.10241120 -0.42314527 -0.65498580 0.10004715 27 0.212857 72 75 75 75 76 76 76 79 79 80 a a a a a a a a a a 81 81 82 84 82 83 84 84 86 88 a a a a a a a a a a 0.010491 0.059023 0.022386 0.063384 0.081486 0.591624 0.014178 0.017798 0.013096 0.041297 0.10242561 0.24294689 -0.14961902 0.25176193 0.28545815 0.76917090 -0.11907247 0.13340828 0.11443638 -0.20321645 28 0.213347 75 75 76 76 79 79 80 a a a a a a a 81 82 81 83 82 86 88 a a a a a a a 0.023711 0.700933 0.094688 0.031985 0.012316 0.019039 0.049009 -0.15398236 -0.83721715 -0.30771441 -0.17884380 0.11097813 0.13798026 -0.22137940 29 0.215296 73 73 73 74 74 74 76 78 a a a a a a a a 81 83 84 81 83 84 83 84 a a a a a a a a 0.017584 0.089190 0.053579 0.094642 0.452039 0.172795 0.011951 0.010086 0.13260583 -0.29864660 -0.23147070 0.30763897 -0.67233864 -0.41568610 0.10931878 0.10042973 30 0.217086 76 76 79 79 80 80 80 80 80 a a a a a a a a a 85 88 86 87 85 88 89 90 93 a a a a a a a a a 0.059121 0.010026 0.345032 0.019165 0.013534 0.269841 0.180874 0.028565 0.013076 -0.24314911 -0.10013229 -0.58739443 -0.13843669 -0.11633765 -0.51946209 -0.42529300 0.16901053 0.11435235 31 0.217739 73 73 73 73 74 74 74 76 78 a a a a a a a a a 81 82 83 84 81 83 84 84 84 a a a a a a a a a 0.088198 0.012072 0.260391 0.292791 0.054779 0.082838 0.094824 0.014785 0.015747 0.29698112 0.10987095 0.51028516 -0.54110195 -0.23404852 -0.28781605 0.30793552 0.12159219 -0.12548815 32 0.219011 71 72 73 74 75 76 80 a a a a a a a 81 82 81 81 83 84 89 a a a a a a a 0.079315 0.074140 0.020776 0.016935 0.584092 0.124141 0.018452 -0.28162979 0.27228624 0.14413759 0.13013284 -0.76425901 -0.35233580 0.13583930 33 0.220746 75 75 76 76 79 a a a a a 83 84 83 84 83 a a a a a 0.176329 0.065215 0.053300 0.624461 0.025243 -0.41991518 -0.25537297 0.23086727 0.79022861 0.15888103 34 0.222223 79 79 80 80 80 80 a a a a a a 86 87 88 89 90 93 a a a a a a 0.129634 0.325008 0.015470 0.354487 0.077776 0.011551 0.36004727 -0.57009483 0.12437966 -0.59538783 -0.27888293 -0.10747770 35 0.223441 72 73 73 73 74 74 74 75 75 76 76 79 a a a a a a a a a a a a 81 81 82 83 81 82 84 83 84 83 84 84 a a a a a a a a a a a a 0.016375 0.029609 0.011990 0.019313 0.075084 0.051357 0.024625 0.044200 0.579194 0.054693 0.045501 0.015412 0.12796320 -0.17207343 0.10949677 -0.13896949 -0.27401482 0.22662056 -0.15692404 -0.21023775 0.76104789 -0.23386461 0.21330878 -0.12414412 36 0.224070 75 76 79 79 79 80 80 a a a a a a a 85 86 88 89 90 91 92 a a a a a a a 0.159756 0.121614 0.320142 0.020478 0.010990 0.235585 0.019285 -0.39969450 0.34873167 0.56581117 -0.14310073 0.10483307 -0.48537078 -0.13887151 37 0.224278 71 71 73 73 73 74 74 74 74 75 76 a a a a a a a a a a a 81 82 81 82 83 81 82 83 84 84 84 a a a a a a a a a a a 0.011752 0.010166 0.015715 0.051701 0.019904 0.411135 0.139043 0.039413 0.043783 0.166946 0.018829 -0.10840825 0.10082559 -0.12536106 0.22737955 -0.14108101 -0.64119847 0.37288429 -0.19852656 -0.20924283 -0.40859043 -0.13721875 38 0.226393 73 73 73 73 74 74 74 74 79 80 80 a a a a a a a a a a a 81 82 83 84 81 82 83 84 91 90 93 a a a a a a a a a a a 0.378305 0.146330 0.027547 0.056072 0.056129 0.134823 0.013803 0.016906 0.013534 0.059922 0.011073 0.61506520 0.38253162 -0.16597256 0.23679506 -0.23691591 -0.36718190 0.11748493 -0.13002280 0.11633571 -0.24478962 0.10522654 39 0.227384 73 73 74 79 79 79 80 80 80 80 a a a a a a a a a a 81 82 82 86 87 91 85 89 90 94 a a a a a a a a a a 0.055103 0.016563 0.026733 0.094365 0.094804 0.064807 0.014477 0.100042 0.394078 0.018514 -0.23474088 -0.12869688 0.16350165 -0.30718833 -0.30790185 0.25457284 -0.12031834 0.31629366 -0.62775615 -0.13606614 40 0.228431 77 77 77 78 78 78 78 78 79 80 80 a a a a a a a a a a a 85 86 91 85 86 88 89 90 88 91 92 a a a a a a a a a a a 0.021256 0.221915 0.029802 0.258253 0.055139 0.040822 0.060673 0.025077 0.011761 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