Orca 5.0.4 RELEASE 1 2 3 4 5 35s16p2d 5s2p 18s5p2d 18s5p2d 18s5p2d 5s4p2d 3s2p 4s3p2d 4s3p2d 4s3p2d 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 S S H N N O O C C C C C S C C C N N C N C C N C C H H H H H H H H H H H 1 1 2 3 3 4 4 5 5 5 5 5 1 5 5 5 3 3 5 3 5 5 3 5 5 2 2 2 2 2 2 2 2 2 2 2 368.3730999999999 AuxInfo=1/0/N:9,10,11,12,8,14,24,16,22,15,25,19,21,5,4,18,20,17,23,7,6,2,1,13/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1,23.1/rA:36nS1S1HNNO1O1CC3C3C3C3SC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11s12;s8;s7s14;s5s14;s15;s16;s2s17s18;;s1s20;s4s20;s21;s8s22;s6s23s24;s20;s18;s4;s4;s5;s5;s23;s17;s8;s9;s10;/rC:-4.1753,-4.2857,-2.0155;5.7325,-1.3982,-1.4189;-.1451,3.5782,2.4436;-1.1363,-.4255,-2.0213;1.9808,-3.1469,1.2373;-.9253,-3.5263,1.5696;1.3323,.7335,-1.4334;.1086,-1.0375,.6389;-1.6003,2.2412,1.4686;-1.5529,.934,.9163;-.4009,2.6388,1.9747;-.3184,.3608,.9994;.7861,1.424,1.779;1.4906,-1.1238,.0323;1.9748,-.1923,-.9124;2.329,-2.1606,.4146;3.3078,-.3283,-1.2933;3.6136,-2.204,-.0567;4.1539,-1.2969,-.902;-2.4825,-2.2637,-1.8487;-2.9683,-3.3959,-1.293;-1.4929,-1.483,-1.306;-2.3917,-3.7394,-.1268;-.9518,-1.8319,-.0789;-1.3807,-3.0368,.5212;-2.8818,-1.9945,-2.7389;4.2131,-2.9684,.2269;-1.5376,-.2771,-2.9336;-.3213,.13,-1.7503;1.0047,-3.2957,1.483;2.6355,-3.8884,1.4348;-2.7047,-4.5931,.3173;3.656,.3556,-1.9528;.1894,-1.5405,1.6074;-2.4895,2.8586,1.4846;-2.4072,.4368,.4755; 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 4119 RIJ-COSX (HFX calculated with COS-X)) on IntName 3i-f_water__TDDFT HFTyp RHF Charge 0 Mult 1 NEL 196 Dim 672 ENuc 2556.9747950056 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 5.302e-07 Time for diagonalization 0.067 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.046 sec Total time needed 0.116 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 1,2,3,4,5,6,7,8,9,10 368.3730999999999 AuxInfo=1/0/N:9,10,11,12,8,14,24,16,22,15,25,19,21,5,4,18,20,17,23,7,6,2,1,13/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1,22.1,23.1/rA:36nS1S1HNNO1O1CC3C3C3C3SC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11s12;s8;s7s14;s5s14;s15;s16;s2s17s18;;s1s20;s4s20;s21;s8s22;s6s23s24;s20;s18;s4;s4;s5;s5;s23;s17;s8;s9;s10;/rC:-4.1753,-4.2857,-2.0155;5.7325,-1.3982,-1.4189;-.1451,3.5782,2.4436;-1.1363,-.4255,-2.0213;1.9808,-3.1469,1.2373;-.9253,-3.5263,1.5696;1.3323,.7335,-1.4334;.1086,-1.0375,.6389;-1.6003,2.2412,1.4686;-1.5529,.934,.9163;-.4009,2.6388,1.9747;-.3184,.3608,.9994;.7861,1.424,1.779;1.4906,-1.1238,.0323;1.9748,-.1923,-.9124;2.329,-2.1606,.4146;3.3078,-.3283,-1.2933;3.6136,-2.204,-.0567;4.1539,-1.2969,-.902;-2.4825,-2.2637,-1.8487;-2.9683,-3.3959,-1.293;-1.4929,-1.483,-1.306;-2.3917,-3.7394,-.1268;-.9518,-1.8319,-.0789;-1.3807,-3.0368,.5212;-2.8818,-1.9945,-2.7389;4.2131,-2.9684,.2269;-1.5376,-.2771,-2.9336;-.3213,.13,-1.7503;1.0047,-3.2957,1.483;2.6355,-3.8884,1.4348;-2.7047,-4.5931,.3173;3.656,.3556,-1.9528;.1894,-1.5405,1.6074;-2.4895,2.8586,1.4846;-2.4072,.4368,.4755; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S H N O C 2.4900 1.2000 1.8900 1.5200 1.8500 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 1851 GEPOL Volume 2666.0510 GEPOL Surface-area 1324.3048 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -2174.93479949 2556.97479501 -4731.90959449 -8070.62043977 3338.71084528 -0.07052815 -4342.68341076 2167.74861127 2.00331505 98.000077511558 98.000077511558 196.000155023116 -151.869132114107 -6.963052691418 -158.832184805525 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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57.5728 57.7687 57.9742 58.1732 58.3050 58.8047 59.0570 59.3485 59.5396 59.6673 59.9506 60.1142 60.6073 60.9178 61.0966 61.4522 61.6388 61.8811 62.0379 62.2067 62.4250 62.5816 63.0165 63.3195 63.5063 63.5604 63.9248 64.3218 64.4566 64.7113 65.2435 65.5083 65.6516 66.2370 66.3638 66.5647 66.5982 66.9012 67.2321 67.5596 67.6235 67.8804 68.2771 68.4100 68.7070 68.9782 69.0251 69.3285 69.5621 69.6862 69.7053 69.8221 70.0474 70.1603 70.4768 70.9163 71.3078 71.4630 71.8704 72.1065 72.3390 72.8391 73.3940 73.4652 73.9706 74.1389 74.4183 75.0637 75.2435 76.0017 76.7260 77.4189 77.7353 78.3610 78.5628 79.4711 80.0524 80.3861 80.8174 81.5058 81.6594 82.3864 83.5266 84.7612 85.5456 86.0365 86.3352 86.9139 88.2561 88.6571 89.1735 90.2202 90.5726 91.2523 94.2752 94.6563 94.8261 95.4877 95.9079 96.9469 97.4981 97.8040 98.2138 99.4855 99.8915 100.1465 100.5678 102.2856 103.1637 104.6219 105.1717 106.5302 106.9586 111.6327 122.4174 127.8000 135.6892 -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 S S H N N O O C C C C C S C C C N N C N C C N C C H H H H H H H H H H H -0.307982 -0.311333 -0.553117 -0.107687 -0.210905 -0.942222 -1.048523 0.355399 0.038849 1.175008 0.042314 0.557657 0.026962 1.341948 0.487000 0.474287 -0.474970 -0.507109 0.513654 -0.358273 0.476784 -0.239689 -0.490933 1.184190 0.721881 -0.006947 0.030872 -0.083079 0.075354 -0.004961 -0.018906 0.022555 0.008042 -0.528915 -0.552938 -0.784267 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 S S H N N O O C C C C C S C C C N N C N C C N C C H H H H H H H H H H H 0.477443 0.478527 -0.039509 0.376280 0.378472 0.058400 0.070043 -0.155811 -0.103256 -0.050010 -0.300529 -0.438085 1.050443 -0.061283 -0.354320 -0.177149 0.155341 0.168607 -0.714922 0.168495 -0.715093 -0.185597 0.156313 -0.048455 -0.340088 0.054289 0.055708 0.035524 -0.098398 -0.076376 0.036657 0.047234 0.046447 0.027685 0.004282 0.012689 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 S S H N N O O C C C C C S C C C N N C N C C N C C H H H H H H H H H H H 16.3080 16.3113 1.5531 7.1077 7.2109 8.9422 9.0485 5.6446 5.9612 4.8250 5.9577 5.4423 15.9730 4.6581 5.5130 5.5257 7.4750 7.5071 5.4863 7.3583 5.5232 6.2397 7.4909 4.8158 5.2781 1.0069 0.9691 1.0831 0.9246 1.0050 1.0189 0.9774 0.9920 1.5289 1.5529 1.7843 16.0000 16.0000 1.0000 7.0000 7.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 16.0000 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 -0.3080 -0.3113 -0.5531 -0.1077 -0.2109 -0.9422 -1.0485 0.3554 0.0388 1.1750 0.0423 0.5577 0.0270 1.3419 0.4870 0.4743 -0.4750 -0.5071 0.5137 -0.3583 0.4768 -0.2397 -0.4909 1.1842 0.7219 -0.0069 0.0309 -0.0831 0.0754 -0.0050 -0.0189 0.0226 0.0080 -0.5289 -0.5529 -0.7843 1.6892 1.6945 0.6191 3.0113 3.0188 1.2549 1.3735 2.2235 2.8700 0.1011 2.8410 3.5745 0.7079 1.6097 1.7379 -2.0863 2.9652 2.7728 2.9390 2.7053 3.0117 0.5634 2.8637 1.9555 -0.2688 0.8372 0.8249 0.8654 0.7666 0.9234 0.8281 0.8598 0.8526 0.7297 0.4926 -0.0204 1.6892 1.6945 0.6191 3.0113 3.0188 1.2549 1.3735 2.2235 2.8700 0.1011 2.8410 3.5745 0.7079 1.6097 1.7379 -2.0863 2.9652 2.7728 2.9390 2.7053 3.0117 0.5634 2.8637 1.9555 -0.2688 0.8372 0.8249 0.8654 0.7666 0.9234 0.8281 0.8598 0.8526 0.7297 0.4926 -0.0204 -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 1.6942 0.1329 1.7222 0.1515 0.6604 0.1466 -0.2717 0.1480 1.0907 -0.3209 1.1843 0.8741 0.1844 -0.4706 1.0854 0.1134 0.9739 1.1439 -0.1477 1.0668 0.1370 0.1941 1.0043 0.2387 -0.1724 0.1580 0.6270 -0.8465 1.2784 -0.1274 1.4975 -0.5112 -0.7332 -0.5737 1.2670 -0.3833 0.4783 -0.3679 0.5237 1.6816 -0.7611 0.1216 0.4022 0.2271 -0.2489 1.6877 -0.4224 -0.1063 0.1149 -0.8870 0.8937 0.1301 -0.1276 0.4131 0.2196 -0.1440 -0.2995 -0.1098 0.2823 0.2904 0.6076 -0.2001 0.2748 0.5170 -1.2556 0.3785 0.2040 0.2409 0.2461 0.2097 -0.2332 0.1235 0.4667 -0.4827 0.9768 -0.2551 0.2238 -0.2274 -0.1522 0.2252 -0.3120 0.4057 -0.3119 -0.2541 -0.2705 0.8971 1.1146 1.0042 1.1797 -0.1440 -0.1464 0.9933 0.6109 0.1851 -0.1423 1.1343 -0.1247 0.8705 0.1472 -0.2452 -0.1460 -0.1524 -0.3604 -0.5955 0.1063 0.3310 0.4911 1.1317 -0.4961 -0.1548 0.1008 0.1544 0.5565 -0.1084 -0.1583 -0.1480 -0.1292 0.1257 0 20 0 21 1 18 2 9 2 10 2 11 2 12 3 7 3 21 3 23 3 27 3 28 4 7 4 13 4 15 4 23 4 29 4 30 5 7 5 24 5 29 6 7 6 14 6 21 6 23 6 28 7 8 7 9 7 11 7 12 7 13 7 14 7 15 7 21 7 23 7 24 7 28 7 33 8 9 8 10 8 11 8 12 8 34 8 35 9 10 9 11 9 12 9 13 9 23 9 35 10 12 10 14 10 34 11 12 11 14 11 15 11 23 11 28 11 33 11 34 11 35 12 13 12 14 13 14 13 15 13 17 13 18 13 23 13 24 13 26 13 29 13 30 13 33 14 15 14 16 14 18 14 23 14 28 15 16 15 17 15 18 15 23 15 26 15 30 15 33 16 18 16 32 17 18 17 26 18 26 18 32 19 20 19 21 19 23 19 24 19 25 20 21 20 22 20 23 20 24 20 25 20 31 21 23 21 24 21 35 22 23 22 24 22 31 23 24 23 28 23 29 23 31 23 33 24 29 24 31 27 28 29 30 29 33 SINGLET 1 0.150841 93 93 93 94 95 95 96 96 a a a a a a a a 98 99 100 98 98 99 98 99 a a a a a a a a 0.304097 0.196113 0.014444 0.060803 0.236501 0.113154 0.034499 0.011470 -0.55145006 -0.44284612 0.12018489 0.24658227 -0.48631386 -0.33638419 0.18573920 0.10709664 2 0.151239 93 94 94 94 a a a a 98 98 99 100 a a a a 0.073282 0.431319 0.436899 0.015627 0.27070712 0.65674867 -0.66098337 0.12500843 3 0.157166 97 a 98 a 0.956509 -0.97801267 4 0.166658 96 97 97 a a a 98 99 100 a a a 0.022581 0.511064 0.414233 0.15027097 -0.71488753 -0.64360925 5 0.169654 97 97 a a 99 100 a a 0.423119 0.518045 -0.65047605 0.71975363 6 0.172383 93 94 96 97 a a a a 98 98 98 99 a a a a 0.050129 0.012256 0.875523 0.018551 0.22389574 -0.11070518 0.93569406 0.13620120 7 0.175891 86 90 96 97 a a a a 98 100 100 101 a a a a 0.015241 0.021659 0.014498 0.868854 -0.12345348 -0.14717114 0.12040798 -0.93212359 8 0.177042 95 96 96 a a a 98 99 100 a a a 0.023104 0.582338 0.335212 -0.15200082 -0.76311082 -0.57897499 9 0.180553 93 95 95 95 96 96 96 97 97 a a a a a a a a a 98 98 99 100 99 100 101 101 102 a a a a a a a a a 0.014889 0.074342 0.012134 0.013605 0.227689 0.514356 0.019809 0.020645 0.035911 -0.12202100 0.27265690 0.11015584 0.11664224 0.47716781 -0.71718639 0.14074330 -0.14368408 -0.18950084 10 0.181662 90 93 94 95 96 96 96 97 a a a a a a a a 98 98 98 98 98 99 100 102 a a a a a a a a 0.012019 0.250793 0.019248 0.462812 0.018705 0.066687 0.014869 0.088849 0.10963143 -0.50079266 0.13873819 0.68030310 0.13676769 -0.25823783 0.12193791 0.29807489 11 0.182976 93 95 95 96 96 96 97 a a a a a a a 98 98 100 99 100 102 102 a a a a a a a 0.017646 0.025089 0.034105 0.045590 0.023651 0.011527 0.768424 -0.13283872 0.15839633 -0.18467636 -0.21351840 0.15378864 0.10736391 -0.87659804 12 0.184539 93 94 95 95 96 96 96 97 a a a a a a a a 100 101 99 100 100 101 102 102 a a a a a a a a 0.012836 0.015570 0.076088 0.364373 0.029559 0.338737 0.019598 0.014832 0.11329517 0.12477878 0.27584060 0.60363340 0.17192703 0.58201104 -0.13999257 -0.12178728 13 0.185778 92 93 93 94 95 95 95 96 96 97 97 a a a a a a a a a a a 100 99 100 101 99 100 101 101 102 100 102 a a a a a a a a a a a 0.020334 0.069154 0.058429 0.011877 0.175374 0.168078 0.024436 0.349294 0.029242 0.011921 0.026521 -0.14259685 -0.26297165 -0.24172188 -0.10897940 0.41877696 0.40997298 -0.15632131 -0.59101136 0.17100331 -0.10918309 -0.16285205 14 0.187597 93 93 93 94 94 94 95 95 95 96 96 a a a a a a a a a a a 99 100 101 99 100 101 99 100 101 100 101 a a a a a a a a a a a 0.111466 0.215950 0.051412 0.052181 0.181911 0.045660 0.093210 0.092661 0.065260 0.010605 0.031612 -0.33386469 -0.46470367 0.22674257 0.22843108 0.42650997 0.21368272 0.30530325 -0.30440251 0.25545946 -0.10297986 0.17779713 15 0.188519 93 93 94 94 94 94 95 95 95 96 a a a a a a a a a a 99 100 99 100 101 102 99 100 101 101 a a a a a a a a a a 0.052600 0.064504 0.035302 0.297883 0.281895 0.024344 0.040456 0.026737 0.033298 0.094536 -0.22934637 -0.25397613 -0.18788705 -0.54578643 -0.53093790 0.15602707 0.20113780 -0.16351353 0.18247808 0.30746721 16 0.189440 93 93 93 94 94 95 95 97 a a a a a a a a 99 100 101 99 101 99 100 103 a a a a a a a a 0.036734 0.428744 0.040934 0.014659 0.018465 0.261440 0.101789 0.010201 0.19166236 -0.65478508 0.20232139 -0.12107467 -0.13588551 -0.51131200 0.31904452 -0.10099768 17 0.191844 95 95 96 97 a a a a 99 104 104 103 a a a a 0.012212 0.017627 0.021841 0.891674 0.11050704 0.13276621 0.14778825 -0.94428485 18 0.192746 93 93 94 94 94 94 a a a a a a 98 99 98 99 100 101 a a a a a a 0.036105 0.026648 0.433115 0.415125 0.032870 0.034911 0.19001301 0.16324261 0.65811487 0.64430168 -0.18130180 -0.18684471 19 0.194200 92 93 93 93 93 94 94 95 95 a a a a a a a a a 98 98 99 100 101 98 99 98 99 a a a a a a a a a 0.023238 0.202416 0.428086 0.013231 0.014384 0.012555 0.016721 0.111599 0.146899 -0.15243924 -0.44990626 0.65428307 -0.11502611 0.11993206 0.11204982 -0.12930973 -0.33406389 0.38327406 20 0.194842 91 92 93 93 93 94 95 95 95 96 a a a a a a a a a a 100 98 99 101 102 101 100 101 102 101 a a a a a a a a a a 0.020593 0.031960 0.017292 0.232274 0.010608 0.019447 0.051879 0.493109 0.015675 0.026512 -0.14350158 -0.17877273 0.13149962 -0.48194794 0.10299707 0.13945289 0.22776990 0.70221689 -0.12520048 -0.16282530 21 0.195682 90 92 93 95 96 a a a a a 99 98 99 101 102 a a a a a 0.031845 0.826166 0.014879 0.020080 0.015499 -0.17845208 -0.90893654 -0.12198084 -0.14170333 -0.12449380 22 0.198867 90 92 93 95 95 96 96 96 97 a a a a a a a a a 102 98 102 102 103 101 102 103 104 a a a a a a a a a 0.019706 0.011893 0.034652 0.121876 0.011297 0.029885 0.492283 0.059838 0.153072 0.14037962 -0.10905316 -0.18615124 0.34910721 0.10628863 0.17287316 0.70162871 0.24461889 -0.39124468 23 0.200008 91 92 93 95 95 96 96 97 a a a a a a a a 98 99 103 102 103 102 103 104 a a a a a a a a 0.171174 0.018390 0.016076 0.017573 0.055321 0.137110 0.130604 0.361394 0.41373234 0.13560903 0.12679306 0.13256229 -0.23520486 0.37028423 -0.36139165 0.60116080 24 0.200211 90 91 91 92 92 95 95 96 96 97 a a a a a a a a a a 99 98 99 98 99 102 103 102 103 104 a a a a a a a a a a 0.030828 0.636603 0.011451 0.025873 0.045359 0.016162 0.012180 0.023049 0.033624 0.096610 0.17557792 -0.79787420 -0.10701119 -0.16085134 -0.21297550 0.12713030 -0.11036380 0.15181900 -0.18336968 0.31082190 25 0.201673 90 91 91 92 a a a a 98 98 99 99 a a a a 0.302844 0.036178 0.034422 0.531202 -0.55031266 0.19020403 0.18553102 -0.72883576 26 0.204613 90 92 92 93 94 94 a a a a a a 98 99 100 100 100 101 a a a a a a 0.010233 0.021669 0.031380 0.038736 0.381016 0.456690 -0.10115938 0.14720365 0.17714414 0.19681449 0.61726471 -0.67578828 27 0.205378 90 91 91 91 92 92 93 94 94 96 a a a a a a a a a a 98 98 99 100 99 100 101 100 101 102 a a a a a a a a a a 0.232464 0.025225 0.148350 0.023051 0.127763 0.289613 0.012310 0.032756 0.032157 0.012580 0.48214517 0.15882276 -0.38516258 -0.15182460 -0.35743888 -0.53815709 -0.11094841 0.18098676 -0.17932276 -0.11215931 28 0.206482 90 93 93 93 93 94 95 95 95 95 96 96 96 97 97 a a a a a a a a a a a a a a a 98 100 101 102 104 103 101 102 103 104 102 103 105 104 105 a a a a a a a a a a a a a a a 0.011120 0.018674 0.117823 0.018058 0.038704 0.011396 0.102591 0.104779 0.092971 0.034991 0.017628 0.214820 0.028961 0.037247 0.041560 0.10545256 -0.13665231 -0.34325294 0.13437936 0.19673271 0.10675131 -0.32029897 -0.32369585 -0.30491129 0.18705877 0.13276921 0.46348680 -0.17017969 0.19299571 -0.20386374 29 0.207245 90 93 93 93 94 94 94 95 95 95 96 96 97 97 a a a a a a a a a a a a a a 98 100 101 103 101 103 104 100 101 102 103 105 104 105 a a a a a a a a a a a a a a 0.027038 0.072158 0.367247 0.035138 0.014289 0.016494 0.022384 0.033717 0.109486 0.024662 0.097407 0.023074 0.023453 0.033391 -0.16443223 -0.26862199 -0.60600948 -0.18745074 0.11953464 -0.12842822 -0.14961263 -0.18362223 -0.33088699 0.15704008 -0.31210070 0.15190284 -0.15314261 0.18273320 30 0.207956 93 93 94 94 94 94 94 95 96 97 a a a a a a a a a a 103 104 102 103 104 105 107 102 105 105 a a a a a a a a a a 0.011111 0.014968 0.055606 0.454104 0.268020 0.026114 0.024373 0.012714 0.011853 0.016306 0.10540885 0.12234380 0.23580986 0.67387237 0.51770601 0.16159940 0.15611844 0.11275665 0.10886972 0.12769572 31 0.208075 90 91 91 91 92 92 93 93 93 93 95 95 95 95 96 a a a a a a a a a a a a a a a 98 99 100 101 99 100 101 102 103 104 101 102 103 104 103 a a a a a a a a a a a a a a a 0.088835 0.018688 0.041622 0.010314 0.112014 0.331788 0.025917 0.017519 0.060083 0.038058 0.035474 0.011243 0.057516 0.030554 0.019928 0.29805137 -0.13670525 0.20401497 -0.10155582 -0.33468553 0.57601031 -0.16098624 0.13235961 0.24511910 -0.19508391 -0.18834665 -0.10603074 0.23982543 -0.17479578 -0.14116783 32 0.208669 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