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 32 33 34 35 36 37 38 39 S S C N N O O C C C C C O C C C N N C N C C N C C H H H H H H H H H H H H H O H 1 1 2 3 3 4 4 2 2 2 2 2 4 2 2 2 3 3 2 3 2 2 3 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 4 5 380.3175999999999 AuxInfo=1/0/N:9,10,3,11,12,8,14,24,16,22,15,25,19,21,5,4,18,20,17,23,39,7,6,13,2,1/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,16.4,21.1,22.1,23.1,25.1,26.1/rA:40nS1S1C3N4N4O1O1CC3C3C3C3OC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHO1H/rB:;;;;;;;;s9;s3s9;s8s10;s11s12;s8;s7s14;s5s14;s15;s16;s2s17s18;;s1s20;s4s20;s21;s8s22;s6s23s24;s4;s4;s5;s5;s8;s9;s10;s23;s20;s18;s17;s5;s4;s3;s3;/rC:3.6156,-1.9082,-4.2498;-5.5855,.5266,-1.0405;-.1041,.5716,4.7788;.3039,-3.8741,-1.0688;-.911,1.5386,.3655;1.2615,.8112,-.9437;-2.1896,-2.9706,-.6083;-.1035,-1.3876,.4069;1.8657,.0429,3.1897;1.8696,-.505,1.8877;.5614,.1051,3.5834;.566,-.7399,1.5734;-.2388,-.3839,2.5881;-1.4443,-.8152,.022;-2.4218,-1.7724,-.4511;-1.8254,.4782,.033;-3.6641,-1.2795,-.7422;-3.0741,.8756,-.2911;-4.0614,.0197,-.6764;1.841,-2.7902,-2.4957;2.5614,-1.7452,-2.9955;1.0105,-2.6743,-1.4402;2.3128,-.5628,-2.3709;.8059,-1.5127,-.7831;1.4475,-.3415,-1.3328;.2759,-4.5597,-1.8308;-.6998,-3.6204,-.8253;.0493,1.2953,-.0423;-1.2025,2.4364,-.0409;-.3324,-2.3981,.7617;2.7192,.3601,3.7689;2.7287,-.7032,1.2661;2.7857,.2536,-2.7448;1.9564,-3.6903,-2.9526;-3.3164,1.8612,-.2451;-4.3581,-1.9509,-1.0547;-.839,1.6895,1.379;.7394,-4.3339,-.2579;.4803,1.0298,5.7372;-1.2064,.4813,4.7614; 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 4458 RIJ-COSX (HFX calculated with COS-X)) on IntName 3l-f-cation_dmso__TDDFT HFTyp RHF Charge 2 Mult 1 NEL 202 Dim 732 ENuc 2730.6363143856 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 5.627e-07 Time for diagonalization 0.085 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.054 sec Total time needed 0.142 sec PBE0 aug-cc-pVDZ AutoAux D4 VeryTightSCF pal nproc 10 end %basis PCDTrimAuxJ Coulomb PCDTrimAuxJK Coulomb PCDTrimAuxC Coulomb PCDThresh -1 end 2 1 maxcore 10000 %cpcm SMD true SMDSolvent "dmso" tddft nroots 200 maxdim 100 DoNTO true NTOStates 1,2,3,4,5,6,7,8,9,10 380.3175999999999 AuxInfo=1/0/N:9,10,3,11,12,8,14,24,16,22,15,25,19,21,5,4,18,20,17,23,39,7,6,13,2,1/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,16.4,21.1,22.1,23.1,25.1,26.1/rA:40nS1S1C3N4N4O1O1CC3C3C3C3OC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHO1H/rB:;;;;;;;;s9;s3s9;s8s10;s11s12;s8;s7s14;s5s14;s15;s16;s2s17s18;;s1s20;s4s20;s21;s8s22;s6s23s24;s4;s4;s5;s5;s8;s9;s10;s23;s20;s18;s17;s5;s4;s3;s3;/rC:3.6156,-1.9082,-4.2498;-5.5855,.5266,-1.0405;-.1041,.5716,4.7788;.3039,-3.8741,-1.0688;-.911,1.5386,.3655;1.2615,.8112,-.9437;-2.1896,-2.9706,-.6083;-.1035,-1.3876,.4069;1.8657,.0429,3.1897;1.8696,-.505,1.8877;.5614,.1051,3.5834;.566,-.7399,1.5734;-.2388,-.3839,2.5881;-1.4443,-.8152,.022;-2.4218,-1.7724,-.4511;-1.8254,.4782,.033;-3.6641,-1.2795,-.7422;-3.0741,.8756,-.2911;-4.0614,.0197,-.6764;1.841,-2.7902,-2.4957;2.5614,-1.7452,-2.9955;1.0105,-2.6743,-1.4402;2.3128,-.5628,-2.3709;.8059,-1.5127,-.7831;1.4475,-.3415,-1.3328;.2759,-4.5597,-1.8308;-.6998,-3.6204,-.8253;.0493,1.2953,-.0423;-1.2025,2.4364,-.0409;-.3324,-2.3981,.7617;2.7192,.3601,3.7689;2.7287,-.7032,1.2661;2.7857,.2536,-2.7448;1.9564,-3.6903,-2.9526;-3.3164,1.8612,-.2451;-4.3581,-1.9509,-1.0547;-.839,1.6895,1.379;.7394,-4.3339,-.2579;.4803,1.0298,5.7372;-1.2064,.4813,4.7614; Epsilon 46.8260 Refrac 1.4170 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S C N O H 2.4900 1.8500 1.8900 2.2940 1.2000 Solvent: DMSO Soln 1.4170 Soln25 1.4773 Sola 0.0000 Solb 0.8800 Solg 61.7800 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1834 GEPOL Volume 3068.1943 GEPOL Surface-area 1478.2827 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -1966.09346849 2730.63631439 -4696.72978287 -8070.18195112 3373.45216825 -0.38951489 -3924.64354021 1958.55007172 2.00385152 101.000065608510 101.000065608510 202.000131217021 -149.534769822009 -7.095352787330 -156.630122609339 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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35.2956 35.6358 35.7620 35.8132 35.9679 36.0641 36.5235 36.6515 36.7545 36.8148 36.9240 37.4322 37.5406 37.6801 38.0121 38.1118 38.2177 38.5138 38.7854 39.0991 39.2902 39.3117 39.5789 39.9203 40.0767 40.1745 40.4412 40.4869 40.6997 40.8837 41.0739 41.2083 41.3933 41.6214 41.6698 41.9107 42.0373 42.1997 42.3550 42.5510 42.8799 42.9168 43.0882 43.2402 43.2780 43.3554 43.5591 43.7507 43.9872 44.0843 44.2054 44.4649 44.5654 44.9855 45.1251 45.2878 45.4109 45.6240 45.7157 45.9190 46.1031 46.4573 46.5035 46.5957 46.8579 47.1843 47.2633 47.3453 47.5757 47.6879 47.8631 48.1425 48.2363 48.7118 48.8263 48.8984 49.1219 49.3261 49.5917 49.8726 49.9588 50.1294 50.4044 50.5377 50.8603 51.0236 51.2237 51.4068 51.6206 51.8038 51.8661 52.1330 52.3159 52.4700 52.6056 52.6703 52.8120 53.0697 53.2911 53.4805 53.6692 53.7976 54.0128 54.1809 54.4342 54.6990 54.7763 55.2172 55.4310 55.6440 55.7823 56.0059 56.3463 56.3994 56.6188 56.8188 56.9848 57.0779 57.2822 57.4611 57.5831 57.6922 57.8425 58.0137 58.1635 58.5377 58.8175 59.0675 59.2029 59.3725 59.4987 59.7183 59.9095 60.1765 60.4536 60.5344 60.9307 61.2002 61.3958 61.6893 61.8220 61.9097 62.2624 62.4580 62.5405 62.8696 63.0216 63.1559 63.4457 63.6331 63.9930 64.3037 64.7995 64.9379 65.1854 65.5083 65.6576 65.9549 66.1831 66.4580 66.5780 66.6653 66.9956 67.1175 67.3634 67.5215 67.7968 67.9731 68.0713 68.2472 68.4996 68.6087 68.8482 69.0352 69.1862 69.4712 69.8622 70.0162 70.3104 70.6163 70.8548 71.1085 71.4640 71.8054 72.0302 72.2929 72.4063 72.9037 73.2779 73.5168 73.9258 74.1867 74.3198 75.3035 75.4685 76.2928 76.5624 77.4705 77.7239 78.2751 78.8720 79.6377 79.6826 80.4827 81.2483 81.8945 82.2379 82.8612 83.0204 83.8637 83.9469 84.4632 84.4863 85.8533 86.1403 86.6873 87.8523 88.0614 88.7744 89.2386 89.5821 90.4921 91.4961 91.7516 92.0212 92.5635 92.9295 93.0793 93.5605 94.1021 94.5433 94.9031 94.9968 96.2143 96.7562 97.0933 97.8940 98.2327 98.7515 99.0409 99.7506 100.1934 100.6193 101.4427 102.1300 103.2044 103.9886 104.0906 104.7103 106.2948 107.3410 108.8214 111.1018 120.5891 126.5589 132.1670 140.1443 2.0000000 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 S S C N N O O C C C C C O C C C N N C N C C N C C H H H H H H H H H H H H H O H -0.204729 -0.212964 1.360564 -0.670251 -0.697271 -0.980752 -0.953684 1.077908 0.210449 1.435281 0.088330 -0.421368 -0.732289 1.235426 0.689820 0.722645 -0.543157 -0.477382 0.499066 -0.453882 0.394398 1.006911 -0.389427 0.799876 0.244804 0.301928 0.186947 0.243661 0.304135 -0.403665 -0.587968 -0.776613 0.033356 0.020967 0.003207 0.063009 0.346470 0.367957 -0.712204 -0.419513 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 S S C N N O O C C C C C O C C C N N C N C C N C C H H H H H H H H H H H H H O H 0.573908 0.571028 -0.118919 0.538347 0.529656 0.174653 0.165395 -0.063391 0.094624 0.093772 -0.206772 -0.182307 0.219960 0.004961 -0.258923 -0.068765 0.184692 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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 1.8778 0.1492 1.8099 0.4853 1.3822 -0.2275 0.1874 -0.1819 -0.1247 -1.0407 0.9013 0.1884 0.9059 1.2682 0.9702 0.1437 0.1367 0.6665 0.1204 -0.9626 -0.1687 1.2322 0.9293 0.9640 0.5416 -0.1375 -0.1624 0.1255 -0.1809 -0.2910 1.2923 -0.2145 1.2436 0.2189 0.4103 -0.7932 -0.2229 1.2081 0.1115 0.9500 -0.4019 -0.6274 0.1029 -0.2599 0.1052 1.2523 -0.5377 0.1107 -0.1514 0.1172 -0.3529 -0.4941 0.9762 1.3006 -0.2886 -0.1019 0.2368 0.5548 0.9858 0.3448 0.1409 -1.4856 0.4494 0.6975 0.1189 -0.2084 0.1633 0.5807 -0.1450 -0.1957 0.2998 0.3311 1.5912 0.1023 0.1028 -0.1204 -0.8924 -1.3263 0.3189 0.3679 0.4246 0.2168 0.4094 0.1271 0.1626 0.1651 -0.2831 0.4691 -0.1786 -0.1126 -0.1576 -0.2363 0.6783 -0.5796 -0.2508 -0.3699 0.8606 1.1404 0.9378 1.1856 -0.1100 -0.1270 0.9486 0.4804 0.2467 1.2043 -0.1709 0.8982 -0.1208 -0.1250 -0.1226 -3.2135 -0.6374 -0.5977 -0.2131 -0.3386 -0.3642 -0.1331 1.0974 1.1227 0.3840 0.3965 0.7009 0.1390 0.2104 0.2351 0.2953 -0.1537 0 20 1 15 1 18 2 10 2 38 3 7 3 13 3 14 3 19 3 21 3 23 3 24 3 25 3 26 3 37 4 5 4 11 4 13 4 14 4 15 4 17 4 27 4 28 4 36 5 7 5 11 5 13 5 21 5 22 5 23 5 24 6 13 6 14 6 23 7 8 7 9 7 10 7 11 7 12 7 13 7 14 7 15 7 19 7 21 7 22 7 23 7 24 7 25 7 26 7 27 7 29 7 31 8 9 8 10 8 11 8 12 8 30 8 31 9 11 9 12 9 13 9 31 10 11 10 12 10 30 10 31 10 38 10 39 11 13 11 23 11 29 11 30 11 31 11 39 12 15 12 39 13 14 13 15 13 16 13 21 13 23 13 27 13 29 13 34 13 35 13 36 14 15 14 16 14 18 14 26 14 29 14 35 15 17 15 27 15 34 15 36 16 18 16 35 17 18 17 34 18 34 18 35 19 20 19 21 19 23 19 33 20 21 20 22 20 24 20 33 21 22 21 23 21 24 21 26 21 29 21 33 21 37 22 23 22 24 22 32 23 24 23 26 23 29 23 32 23 33 23 37 24 31 24 32 SINGLET 1 0.134223 97 97 97 97 98 98 98 98 99 99 100 a a a a a a a a a a a 101 102 104 105 101 102 104 105 101 104 101 a a a a a a a a a a a 0.112363 0.024132 0.045824 0.018261 0.127544 0.096846 0.067385 0.102081 0.273084 0.052528 0.049799 0.33520535 0.15534321 0.21406501 0.13513275 0.35713265 0.31120015 0.25958663 0.31950088 -0.52257447 -0.22918945 -0.22315687 2 0.134526 97 98 98 98 99 99 99 a a a a a a a 105 101 104 105 101 102 105 a a a a a a a 0.010050 0.326684 0.053682 0.021839 0.234802 0.103078 0.196961 0.10025141 0.57156255 0.23169417 -0.14778159 0.48456371 -0.32105732 -0.44380323 3 0.140171 95 95 95 95 a a a a 101 102 103 110 a a a a 0.026070 0.042208 0.880233 0.010424 0.16146127 -0.20544555 0.93820733 0.10209798 4 0.144920 96 97 100 100 100 a a a a a 102 101 101 102 104 a a a a a 0.018222 0.085146 0.817798 0.014509 0.014893 0.13498717 -0.29179702 -0.90432199 0.12045415 0.12203546 5 0.147791 96 97 97 98 98 99 99 100 a a a a a a a a 102 101 102 101 104 101 104 101 a a a a a a a a 0.031923 0.534296 0.033814 0.174457 0.015772 0.119171 0.011748 0.023513 -0.17867001 -0.73095573 -0.18388623 0.41768043 -0.12558557 -0.34521133 0.10838606 0.15333849 6 0.150937 96 96 97 98 100 100 a a a a a a 101 104 104 104 102 105 a a a a a a 0.132789 0.013519 0.037134 0.034191 0.688388 0.019207 0.36440251 -0.11627135 -0.19270127 -0.18490825 -0.82969159 0.13858906 7 0.152457 96 98 98 98 99 99 99 99 99 a a a a a a a a a 101 101 104 105 101 102 103 104 105 a a a a a a a a a 0.021873 0.034589 0.121741 0.050238 0.044250 0.311347 0.025770 0.062598 0.297598 0.14789658 -0.18598207 0.34891415 -0.22413885 -0.21035794 0.55798504 0.16053095 0.25019627 -0.54552531 8 0.152744 96 97 97 97 98 98 98 98 99 99 100 100 a a a a a a a a a a a a 101 101 104 105 101 102 104 105 101 104 102 104 a a a a a a a a a a a a 0.049184 0.073731 0.084189 0.011946 0.012891 0.241753 0.141044 0.113079 0.033027 0.144119 0.017394 0.031255 0.22177440 -0.27153487 0.29015338 0.10929596 -0.11353713 -0.49168423 0.37555768 0.33627273 0.18173213 -0.37962973 -0.13188735 -0.17678979 9 0.154917 96 96 97 97 97 98 98 98 99 100 100 a a a a a a a a a a a 101 102 102 103 104 101 102 104 102 101 102 a a a a a a a a a a a 0.103170 0.012970 0.525955 0.014106 0.028915 0.046641 0.079330 0.019352 0.021763 0.010494 0.086634 0.32120048 -0.11388553 0.72522760 0.11876769 -0.17004435 0.21596549 -0.28165611 -0.13911007 0.14752198 0.10244123 0.29433570 10 0.160715 96 97 97 98 99 100 a a a a a a 101 101 102 102 102 102 a a a a a a 0.572520 0.038038 0.151029 0.035388 0.036330 0.127094 -0.75665063 -0.19503456 0.38862462 -0.18811605 0.19060542 -0.35650213 11 0.163464 96 97 98 98 98 99 99 99 a a a a a a a a 102 102 101 102 104 101 102 105 a a a a a a a a 0.014744 0.057622 0.162078 0.031248 0.023537 0.143924 0.474859 0.050088 -0.12142381 -0.24004508 0.40258870 0.17677211 -0.15341706 0.37937381 0.68910038 0.22380297 12 0.163657 96 96 97 97 98 98 98 98 99 99 100 a a a a a a a a a a a 101 102 101 102 101 102 104 105 101 104 101 a a a a a a a a a a a 0.021083 0.059625 0.101587 0.125771 0.038649 0.444993 0.012949 0.012607 0.105600 0.018818 0.031836 -0.14520143 -0.24418315 0.31872701 -0.35464153 0.19659243 -0.66707766 -0.11379470 -0.11228273 -0.32496167 0.13717861 -0.17842637 13 0.164704 96 96 97 98 98 99 99 100 100 100 a a a a a a a a a a 102 103 102 101 102 101 102 101 103 104 a a a a a a a a a a 0.715892 0.013507 0.020985 0.056541 0.031580 0.020671 0.011515 0.026341 0.013559 0.039815 0.84610423 0.11621821 -0.14486334 0.23778455 -0.17770839 -0.14377319 0.10731018 0.16229951 0.11644383 0.19953812 14 0.167793 96 96 97 98 99 100 100 a a a a a a a 102 103 103 103 103 102 103 a a a a a a a 0.023771 0.012987 0.022650 0.037729 0.041948 0.013888 0.824989 -0.15417844 0.11395864 -0.15049766 0.19423937 -0.20481218 -0.11784709 0.90828908 15 0.173344 98 99 99 100 a a a a 103 102 103 103 a a a a 0.081266 0.015604 0.845988 0.017301 0.28507152 -0.12491500 0.91977598 0.13153346 16 0.174099 96 96 97 97 98 100 100 a a a a a a a 102 103 103 104 103 104 105 a a a a a a a 0.031028 0.010829 0.116705 0.094203 0.176318 0.496586 0.020830 0.17614813 -0.10406170 -0.34162118 -0.30692519 0.41990186 -0.70468844 0.14432559 17 0.175053 95 96 96 97 97 98 99 100 100 100 a a a a a a a a a a 101 103 104 103 104 103 103 103 104 105 a a a a a a a a a a 0.017681 0.033739 0.017754 0.092127 0.033040 0.367958 0.035730 0.033272 0.270531 0.052932 -0.13297069 0.18368057 0.13324589 0.30352403 -0.18176865 -0.60659577 0.18902471 0.18240609 -0.52012567 -0.23006912 18 0.175839 95 96 97 98 99 100 100 a a a a a a a 101 103 103 103 103 104 105 a a a a a a a 0.013122 0.025432 0.567194 0.298920 0.036860 0.012797 0.022341 0.11454971 -0.15947276 -0.75312297 -0.54673575 0.19199045 0.11312167 0.14946753 19 0.177264 95 96 97 97 98 99 100 100 a a a a a a a a 101 102 104 105 104 104 104 105 a a a a a a a a 0.089740 0.036205 0.352183 0.034135 0.083167 0.085915 0.036995 0.211539 -0.29956636 0.19027500 0.59345029 0.18475654 -0.28838730 0.29311301 -0.19234154 0.45993319 20 0.177399 95 95 95 97 97 98 99 100 a a a a a a a a 101 102 103 103 104 104 104 104 a a a a a a a a 0.808393 0.010866 0.036298 0.019580 0.055704 0.016377 0.014313 0.010577 -0.89910654 0.10424011 0.19052031 -0.13993010 -0.23601677 0.12797310 -0.11963686 0.10284548 21 0.179721 96 96 97 97 97 98 98 99 99 100 a a a a a a a a a a 103 105 103 104 105 104 105 104 105 105 a a a a a a a a a a 0.217174 0.016781 0.013362 0.084072 0.154370 0.053084 0.035312 0.026419 0.010905 0.328935 0.46601910 -0.12954274 0.11559454 -0.28995187 0.39289920 0.23039973 -0.18791414 -0.16253793 0.10442850 0.57352848 22 0.182844 96 96 97 97 98 99 100 a a a a a a a 103 104 103 105 105 105 105 a a a a a a a 0.403952 0.013975 0.026935 0.259753 0.136184 0.077558 0.011467 -0.63557221 0.11821529 0.16411776 0.50965984 -0.36903136 0.27849265 -0.10708270 23 0.184679 97 98 98 99 99 a a a a a 104 104 105 104 105 a a a a a 0.010325 0.203373 0.066437 0.516357 0.187103 0.10161362 -0.45096857 -0.25775335 -0.71857993 -0.43255403 24 0.185503 95 96 96 97 97 98 98 99 100 100 a a a a a a a a a a 102 103 104 103 105 104 105 105 103 105 a a a a a a a a a a 0.045676 0.133817 0.260782 0.028308 0.204028 0.029059 0.029898 0.016912 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