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 S S C N N O O C C C C C 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 3 3 4 4 2 2 2 2 2 2 2 2 2 2 3 3 2 3 2 2 3 2 2 5 5 5 5 5 5 5 5 5 5 5 5 372.34019999999987 AuxInfo=1/0/N:3,9,13,10,14,11,12,8,15,25,17,23,16,26,20,22,5,4,19,21,18,24,7,6,2,1/E:(2,3)(4,5)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2,22.2,23.1,24.1,25.1,26.1/rA:38nS1S1CNNO1O1CC3C3C3C3C3C3C3C3C3N2N2C3N2C3C3N2C3C3HHHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11;s12s13;s8;s7s15;s5s15;s16;s17;s2s18s19;;s1s21;s4s21;s22;s8s23;s6s24s25;s4;s4;s5;s5;s8;s9;s10;s13;s14;s3;s3;s3;/rC:3.934,-1.7377,-4.0129;-5.8406,.253,-.9002;1.763,.4798,5.5073;.2763,-3.6911,-1.3124;-1.1298,1.4466,-.0114;1.4726,.8709,-.642;-2.3183,-3.1487,-.3243;-.204,-1.3691,.3117;2.1346,-.4581,3.1939;1.67,-.8661,1.9511;1.2674,.0274,4.1682;.3184,-.808,1.6253;-.087,.0792,3.8476;-.549,-.3314,2.6065;-1.5985,-.9151,-.069;-2.5933,-1.9102,-.3251;-2.0011,.4094,-.2029;-3.8804,-1.5219,-.5748;-3.2724,.7664,-.4799;-4.1694,-.2201,-.624;1.9342,-2.6647,-2.5292;2.6933,-1.5849,-2.7753;1.0114,-2.5515,-1.5547;2.56,-.413,-2.1554;.8145,-1.3923,-.811;1.6088,-.2642,-1.1835;.3584,-4.371,-2.0535;-.68,-3.5562,-.9563;-.128,1.2522,-.181;-1.4716,2.327,-.3661;-.3678,-2.4249,.5579;3.1979,-.5147,3.41;2.3758,-1.2312,1.213;-.7959,.4501,4.5832;-1.6103,-.2788,2.3904;2.846,.3661,5.5875;1.3044,-.0944,6.3183;1.522,1.5319,5.6878; 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 4364 RIJ-COSX (HFX calculated with COS-X)) on IntName 3e-f-anion_dmso__TDDFT HFTyp RHF Charge -4 Mult 1 NEL 202 Dim 714 ENuc 2541.8146126463 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 6.132e-07 Time for diagonalization 0.061 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.048 sec Total time needed 0.111 sec PBE0 aug-cc-pVDZ AutoAux D4 VeryTightSCF pal nproc 10 end %basis PCDTrimAuxJ Coulomb PCDTrimAuxJK Coulomb PCDTrimAuxC Coulomb PCDThresh -1 end -4 1 maxcore 10000 %cpcm SMD true SMDSolvent "dmso" tddft nroots 200 maxdim 100 DoNTO true NTOStates 1,2,3,4,5,6,7,8,9,10 372.34019999999987 AuxInfo=1/0/N:3,9,13,10,14,11,12,8,15,25,17,23,16,26,20,22,5,4,19,21,18,24,7,6,2,1/E:(2,3)(4,5)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2,22.2,23.1,24.1,25.1,26.1/rA:38nS1S1CNNO1O1CC3C3C3C3C3C3C3C3C3N2N2C3N2C3C3N2C3C3HHHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11;s12s13;s8;s7s15;s5s15;s16;s17;s2s18s19;;s1s21;s4s21;s22;s8s23;s6s24s25;s4;s4;s5;s5;s8;s9;s10;s13;s14;s3;s3;s3;/rC:3.934,-1.7377,-4.0129;-5.8406,.253,-.9002;1.763,.4798,5.5073;.2763,-3.6911,-1.3124;-1.1298,1.4466,-.0114;1.4726,.8709,-.642;-2.3183,-3.1487,-.3243;-.204,-1.3691,.3117;2.1346,-.4581,3.1939;1.67,-.8661,1.9511;1.2674,.0274,4.1682;.3184,-.808,1.6253;-.087,.0792,3.8476;-.549,-.3314,2.6065;-1.5985,-.9151,-.069;-2.5933,-1.9102,-.3251;-2.0011,.4094,-.2029;-3.8804,-1.5219,-.5748;-3.2724,.7664,-.4799;-4.1694,-.2201,-.624;1.9342,-2.6647,-2.5292;2.6933,-1.5849,-2.7753;1.0114,-2.5515,-1.5547;2.56,-.413,-2.1554;.8145,-1.3923,-.811;1.6088,-.2642,-1.1835;.3584,-4.371,-2.0535;-.68,-3.5562,-.9563;-.128,1.2522,-.181;-1.4716,2.327,-.3661;-.3678,-2.4249,.5579;3.1979,-.5147,3.41;2.3758,-1.2312,1.213;-.7959,.4501,4.5832;-1.6103,-.2788,2.3904;2.846,.3661,5.5875;1.3044,-.0944,6.3183;1.522,1.5319,5.6878; 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 1871 GEPOL Volume 2943.8343 GEPOL Surface-area 1451.3898 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -1891.53869228 2541.81461265 -4433.35330492 -7741.76696428 3308.41365935 -0.87325698 -3775.80159150 1884.26289923 2.00386135 101.000053341648 101.000053341648 202.000106683297 -145.392974789775 -7.041509536791 -152.434484326566 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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42.7660 42.8749 43.0600 43.2648 43.4344 43.4756 43.6284 43.8437 44.0605 44.1304 44.3034 44.3652 44.5213 44.7327 44.9278 45.0275 45.0435 45.4228 45.5300 45.6993 45.7989 45.8609 45.9952 46.4090 46.5224 46.6443 46.7464 46.9558 47.0596 47.2893 47.4070 47.6331 47.9625 48.0271 48.2564 48.3764 48.6485 48.8196 48.8846 49.0630 49.1741 49.3551 49.5488 49.5731 49.8848 50.0968 50.5186 50.5560 50.7029 50.9123 51.1905 51.3736 51.3985 51.7591 51.9288 52.0583 52.2544 52.5956 52.7706 52.8618 52.9003 53.1588 53.4188 53.7167 53.9106 53.9587 54.2603 54.3876 54.6077 54.7436 54.9549 55.2433 55.5706 55.7591 55.8578 55.9181 56.1767 56.3393 56.5011 56.6658 56.9378 57.0081 57.2542 57.3547 57.7080 57.8428 58.0568 58.4675 58.5263 58.6592 58.9320 59.0720 59.3102 59.4017 59.6450 59.7220 59.8304 60.3013 60.4122 60.4419 60.8706 61.1598 61.2414 61.4598 61.6957 61.9672 62.3307 62.4429 62.5026 62.7638 62.9957 63.0480 63.3799 63.5107 63.7038 63.9467 64.1705 64.5303 64.7855 65.3845 65.4751 65.5840 65.8176 66.0473 66.5467 66.6942 67.0352 67.3529 67.5935 67.7040 67.7763 67.9322 68.2564 68.5002 68.8458 68.9166 69.3179 69.3942 69.4556 69.9848 70.1502 70.2734 70.6430 70.6831 70.9199 71.1605 71.4767 71.6000 71.6947 71.8610 72.2535 72.3720 72.7174 73.0131 73.2449 73.4829 74.1816 74.3766 74.9461 75.3561 75.5532 76.3328 76.6485 76.8099 77.1739 77.3969 77.5738 78.2322 78.6137 79.0858 79.5567 80.2725 80.6794 81.6527 82.3105 82.6541 83.1373 83.3396 83.5126 84.0506 84.7453 85.5081 86.2519 86.8925 86.9515 88.0500 88.7455 89.6406 90.0876 91.1536 92.5824 93.4523 94.3444 95.5875 95.9359 96.9108 97.0040 98.0053 98.7610 98.8334 99.4004 100.6410 101.0269 101.9824 103.0555 103.7907 106.3085 107.2079 107.4472 109.1933 110.3573 117.5656 121.9702 127.5346 135.6219 -4.0000000 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 S S C N N O O C C C C C 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 -0.672633 -0.673617 0.737122 -0.232657 -0.234994 -1.153203 -1.093262 1.127400 -0.481554 0.701648 0.093804 1.163551 -0.087659 1.234423 0.554722 0.738442 0.357491 -0.811755 -0.778691 -0.036335 -0.759635 0.023380 0.352435 -0.851644 0.764653 0.826714 -0.018796 -0.096498 -0.060787 -0.033386 -0.447053 -0.906233 -1.062209 -0.911182 -1.033780 -0.316126 0.039940 0.037965 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 S S C N N O O C C C C C 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 0.026602 0.025163 0.160604 0.272681 0.280916 0.008861 -0.012855 -0.113944 0.022899 0.035605 -0.255447 -0.145188 0.024197 0.032337 -0.105609 -0.496434 -0.369884 -0.065687 -0.046405 -0.941497 -0.047003 -0.939565 -0.360873 -0.061945 -0.102090 -0.497279 -0.035232 -0.147317 -0.151505 -0.033987 0.010165 0.012399 0.008574 0.017099 0.006762 -0.009683 -0.002869 -0.002563 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 S S C N N O O C C C C C 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 16.6726 16.6736 5.2629 7.2327 7.2350 9.1532 9.0933 4.8726 6.4816 5.2984 5.9062 4.8364 6.0877 4.7656 5.4453 5.2616 5.6425 7.8118 7.7787 6.0363 7.7596 5.9766 5.6476 7.8516 5.2353 5.1733 1.0188 1.0965 1.0608 1.0334 1.4471 1.9062 2.0622 1.9112 2.0338 1.3161 0.9601 0.9620 16.0000 16.0000 6.0000 7.0000 7.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.6726 -0.6736 0.7371 -0.2327 -0.2350 -1.1532 -1.0933 1.1274 -0.4816 0.7016 0.0938 1.1636 -0.0877 1.2344 0.5547 0.7384 0.3575 -0.8118 -0.7787 -0.0363 -0.7596 0.0234 0.3524 -0.8516 0.7647 0.8267 -0.0188 -0.0965 -0.0608 -0.0334 -0.4471 -0.9062 -1.0622 -0.9112 -1.0338 -0.3161 0.0399 0.0380 1.3211 1.3129 3.1364 2.8802 2.9311 1.2938 1.2079 1.5073 3.6615 -1.9415 5.4407 5.4986 1.5765 -1.9404 3.3860 0.2278 0.5826 1.9339 1.8196 3.0651 2.0292 3.0363 -1.0985 1.7347 2.1964 0.8820 0.8688 1.1091 0.9958 0.8878 0.6550 0.0056 -0.3723 0.2069 -0.3786 0.7170 0.7968 0.7924 1.3211 1.3129 3.1364 2.8802 2.9311 1.2938 1.2079 1.5073 3.6615 -1.9415 5.4407 5.4986 1.5765 -1.9404 3.3860 0.2278 0.5826 1.9339 1.8196 3.0651 2.0292 3.0363 -1.0985 1.7347 2.1964 0.8820 0.8688 1.1091 0.9958 0.8878 0.6550 0.0056 -0.3723 0.2069 -0.3786 0.7170 0.7968 0.7924 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 1.2136 1.2064 0.3903 1.9627 -1.0962 0.2448 0.8593 0.8368 0.7893 -0.1362 0.9735 1.0893 0.2573 -0.2086 -0.2353 0.9032 -0.1176 1.0925 1.0322 0.3847 -0.1585 -0.2666 0.2277 -0.1452 1.0082 0.1819 -0.1215 0.1268 0.9556 0.1000 0.1640 0.2132 -1.4578 -0.1623 2.3203 0.1306 -1.1489 1.1078 -0.7310 -0.1089 -0.4132 1.5177 -0.2423 0.5632 -0.5247 -0.4426 2.7616 1.8150 -1.4998 -0.7672 0.2000 0.1270 0.1378 -1.0101 1.2560 0.1403 0.1736 0.1559 -0.6703 0.5767 0.1878 -1.4395 0.1733 -0.1072 0.1295 -2.7236 0.1091 1.5105 0.7956 -1.4367 0.7516 -0.3737 0.6352 -0.3358 0.5154 0.1712 0.1967 -1.4549 0.8788 -0.1310 -0.1485 0.3161 1.7997 -0.1907 1.7204 3.2514 0.1162 0.1973 -0.6584 0.9423 -0.1160 0.2622 0.2093 0.1174 -0.1047 -0.1900 0.2070 -2.5481 -0.2703 0.2963 0.6360 0.6858 0.3594 0.2564 0.1591 -0.1875 0.2475 -0.1415 -0.3517 -0.1242 -0.1428 -0.1792 -0.1939 0.1412 1.1401 1.2072 1.1700 0.1019 0.1596 0.5278 -0.4427 1.1569 0.1695 -0.1667 -0.1257 -1.1261 -0.2348 -0.1616 0.9053 -0.3230 -0.1447 -0.2104 0.3284 -0.1484 0.3620 0.1340 -0.1071 0 21 1 19 2 9 2 10 2 12 2 35 2 36 2 37 3 22 3 24 3 26 3 27 4 7 4 13 4 14 4 16 4 18 4 28 4 29 5 7 5 11 5 14 5 16 5 23 5 25 5 28 6 7 6 14 6 15 6 22 6 27 7 8 7 9 7 10 7 11 7 12 7 13 7 14 7 16 7 21 7 22 7 24 7 25 7 28 7 32 7 34 8 9 8 10 8 11 8 12 8 13 8 15 8 25 8 31 8 32 8 33 8 34 8 35 9 10 9 11 9 12 9 13 9 14 9 24 9 31 9 32 9 35 10 11 10 12 10 13 10 31 10 32 10 33 10 34 10 35 10 36 10 37 11 12 11 13 11 25 11 28 11 30 11 32 11 33 11 34 12 13 12 31 12 32 12 33 12 34 13 15 13 16 13 24 13 25 13 28 13 32 13 33 13 34 14 15 14 16 14 17 14 18 14 22 14 24 14 25 14 28 14 30 15 16 15 19 16 17 16 18 16 19 16 28 17 18 17 19 18 19 20 21 20 22 20 23 20 24 21 22 21 23 21 24 21 25 22 23 22 24 22 30 22 32 23 24 23 25 24 25 24 27 24 30 25 28 25 32 27 30 36 37 SINGLET 1 0.137921 99 100 100 a a a 105 101 104 a a a 0.024932 0.886953 0.046193 -0.15789900 -0.94178167 0.21492619 2 0.139253 99 100 100 100 a a a a 105 102 104 105 a a a a 0.022031 0.889554 0.041448 0.010272 -0.14842806 0.94316165 0.20358831 -0.10135190 3 0.143620 96 100 100 a a a 103 103 104 a a a 0.018088 0.930147 0.025415 -0.13449186 0.96444136 0.15941940 4 0.145605 99 99 99 100 100 a a a a a 101 102 104 104 105 a a a a a 0.144197 0.072356 0.062037 0.080772 0.544804 0.37973324 -0.26899150 -0.24907211 0.28420473 0.73810832 5 0.150472 98 98 98 98 98 98 98 a a a a a a a 101 102 104 105 107 108 109 a a a a a a a 0.219235 0.213328 0.030650 0.412634 0.015240 0.020533 0.041889 -0.46822493 0.46187404 0.17507140 -0.64236632 0.12345055 -0.14329504 -0.20466702 6 0.150822 97 97 97 97 97 97 97 99 99 99 a a a a a a a a a a 101 102 104 105 106 108 109 101 104 105 a a a a a a a a a a 0.297381 0.073287 0.252842 0.162396 0.026915 0.035900 0.022239 0.032613 0.021883 0.014455 -0.54532614 0.27071491 0.50283437 0.40298338 -0.16405739 0.18947325 -0.14912747 0.18058986 -0.14793072 -0.12022855 7 0.153872 96 99 99 100 100 100 100 100 100 a a a a a a a a a 101 105 108 101 102 103 104 105 109 a a a a a a a a a 0.011517 0.053401 0.019818 0.069757 0.069936 0.025050 0.549358 0.073594 0.077659 0.10731951 0.23108666 0.14077616 -0.26411602 0.26445487 0.15827135 -0.74118660 0.27128240 0.27867381 8 0.156579 97 99 99 100 a a a a 101 101 102 104 a a a a 0.020066 0.471842 0.397164 0.014506 -0.14165448 -0.68690779 -0.63020986 0.12044117 9 0.157384 99 99 99 100 100 100 100 a a a a a a a 105 111 112 106 107 108 110 a a a a a a a 0.016552 0.021074 0.019916 0.044177 0.684574 0.029486 0.076134 -0.12865469 -0.14517019 0.14112344 0.21018275 0.82738996 0.17171603 -0.27592394 10 0.158346 96 96 97 97 97 97 97 97 97 99 99 99 99 100 100 100 100 100 a a a a a a a a a a a a a a a a a a 101 104 101 102 103 107 110 111 112 102 104 105 107 104 106 107 109 110 a a a a a a a a a a a a a a a a a a 0.012570 0.014495 0.030256 0.020201 0.031867 0.104178 0.037790 0.036217 0.027052 0.035697 0.025068 0.073537 0.013027 0.072079 0.289110 0.026385 0.024546 0.016274 -0.11211703 0.12039334 0.17394221 0.14212902 0.17851358 0.32276606 -0.19439703 0.19030785 -0.16447542 -0.18893558 -0.15832809 -0.27117707 -0.11413658 -0.26847567 -0.53768913 0.16243569 -0.15667144 0.12757074 11 0.158840 97 97 97 97 97 97 97 98 99 99 99 99 100 100 100 a a a a a a a a a a a a a a a 101 102 103 107 110 111 112 107 102 103 105 107 104 106 109 a a a a a a a a a a a a a a a 0.037747 0.089236 0.054712 0.175715 0.054499 0.057968 0.056662 0.010595 0.018636 0.023160 0.026268 0.021302 0.038011 0.162534 0.014415 0.19428520 0.29872388 0.23390586 0.41918352 -0.23344999 0.24076648 -0.23803684 0.10293171 0.13651553 -0.15218331 0.16207257 -0.14595147 0.19496308 0.40315534 0.12006361 12 0.159533 97 97 98 98 98 98 98 98 98 98 98 98 99 99 100 a a a a a a a a a a a a a a a 103 107 101 102 103 106 107 108 109 110 111 112 103 105 107 a a a a a a a a a a a a a a a 0.010063 0.019128 0.043747 0.039831 0.068723 0.026105 0.228184 0.080780 0.012296 0.081882 0.112886 0.098802 0.022704 0.012470 0.025594 0.10031527 0.13830465 -0.20915837 -0.19957702 -0.26215110 -0.16156897 -0.47768631 -0.28421829 -0.11088511 0.28614983 0.33598575 -0.31432783 0.15067950 0.11167114 -0.15998021 13 0.160259 97 98 98 98 99 99 99 99 100 100 100 100 a a a a a a a a a a a a 101 101 103 107 101 102 103 105 105 106 109 110 a a a a a a a a a a a a 0.017194 0.012839 0.011617 0.012355 0.183903 0.274632 0.111213 0.024706 0.203977 0.020532 0.014162 0.020206 0.13112567 0.11331122 0.10778019 0.11115474 0.42883878 -0.52405371 0.33348599 0.15718029 -0.45163804 0.14329118 0.11900597 -0.14214794 14 0.162001 95 97 98 99 99 99 99 100 100 100 100 a a a a a a a a a a a 103 103 103 101 102 103 105 105 106 109 110 a a a a a a a a a a a 0.010860 0.028327 0.011660 0.016323 0.012656 0.609640 0.044498 0.057356 0.039961 0.028187 0.027464 -0.10421201 0.16830702 0.10798030 -0.12776174 0.11250018 0.78079471 -0.21094655 0.23949030 0.19990212 -0.16789055 0.16572328 15 0.162017 96 99 99 99 99 99 100 100 100 100 100 100 a a a a a a a a a a a a 101 101 102 103 104 105 104 106 108 109 110 111 a a a a a a a a a a a a 0.011000 0.011742 0.041178 0.078965 0.022821 0.052212 0.032871 0.352260 0.010817 0.100045 0.126609 0.011220 0.10488282 -0.10836111 0.20292480 0.28100641 0.15106631 0.22849977 0.18130344 -0.59351504 0.10400290 0.31629942 -0.35582193 -0.10592473 16 0.163260 97 98 98 98 98 98 98 99 99 a a a a a a a a a 102 101 102 103 107 110 111 101 102 a a a a a a a a a 0.018561 0.382575 0.417547 0.034525 0.023357 0.016250 0.013821 0.011437 0.014535 0.13623730 0.61852660 0.64617914 -0.18580909 -0.15283063 0.12747566 0.11756105 -0.10694226 -0.12056038 17 0.163749 97 97 97 97 97 97 97 97 97 98 98 a a a a a a a a a a a 101 102 103 104 106 107 109 110 111 101 102 a a a a a a a a a a a 0.288473 0.407297 0.049338 0.010607 0.015054 0.048125 0.011655 0.021313 0.015685 0.027925 0.023819 -0.53709683 -0.63819814 0.22212146 -0.10299227 0.12269297 0.21937381 0.10796008 -0.14598966 0.12523957 0.16710784 0.15433446 18 0.164384 96 99 99 99 99 99 100 100 100 100 100 100 a a a a a a a a a a a a 105 101 104 106 107 109 105 106 107 108 113 115 a a a a a a a a a a a a 0.025209 0.025957 0.113092 0.018082 0.011073 0.083401 0.025890 0.010147 0.023755 0.499956 0.014114 0.024143 0.15877255 -0.16111154 -0.33629180 0.13447085 0.10522792 0.28879186 -0.16090305 0.10073377 -0.15412584 0.70707595 -0.11880162 0.15537953 19 0.167046 98 98 98 98 98 98 98 98 a a a a a a a a 101 102 103 105 106 108 109 113 a a a a a a a a 0.218792 0.175500 0.165649 0.159337 0.015371 0.054403 0.102325 0.026250 -0.46775232 0.41892722 -0.40699990 0.39917082 0.12398128 0.23324413 0.31988331 -0.16201920 20 0.167422 97 97 97 97 97 97 97 97 97 97 99 99 100 a a a a a a a a a a a a a 101 102 103 104 105 106 108 109 110 114 101 102 111 a a a a a a a a a a a a a 0.200269 0.245984 0.084417 0.055999 0.051714 0.030484 0.061843 0.057058 0.017106 0.013426 0.011339 0.015608 0.058013 0.44751371 -0.49596775 0.29054648 0.23664199 0.22740648 -0.17459636 0.24868254 -0.23886875 0.13078950 0.11587270 -0.10648346 0.12493147 0.24085982 21 0.168494 97 97 97 97 97 97 97 98 98 99 100 100 100 100 100 a a a a a a a a a a a a a a a 101 102 103 104 105 108 109 103 107 105 109 111 112 113 116 a a a a a a a a a a a a a a a 0.019270 0.028730 0.017355 0.016373 0.010786 0.013789 0.010666 0.125921 0.021501 0.010912 0.012128 0.455449 0.032625 0.033494 0.042940 -0.13881515 0.16950016 0.13173657 -0.12795839 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