Orca 5.0.4 RELEASE 1 2 3 4 5 6 35s16p2d 35s16p2d 18s5p2d 18s5p2d 18s5p2d 5s2p 5s4p2d 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 S S Cl 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 1 1 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 3 3 5 3 5 5 3 5 5 6 6 6 6 6 6 6 6 6 395.7824999999999 AuxInfo=1/0/N:10,14,9,13,12,11,8,15,25,17,23,16,26,20,22,3,5,4,19,21,18,24,7,6,2,1/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.2,22.2,23.1,24.1,25.1,26.1/rA:35nS1S1ClNNO1O1CC3C3C3C3C3C3C3C3C3N2N2C3N2C3C3N2C3C3HHHHHHHHH/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;/rC:3.8631,-1.5442,-4.0438;-5.8076,.0661,-1.0552;1.8871,.5533,5.719;.1764,-3.5496,-1.4448;-1.1294,1.3792,-.1836;1.6061,.8766,-.408;-2.3194,-3.2215,.0523;-.1759,-1.376,.3767;2.1413,-.6438,3.3058;1.6588,-1.0531,2.0751;1.2908,.0236,4.1732;.3403,-.8139,1.6884;-.0242,.271,3.8269;-.4875,-.1537,2.5886;-1.5858,-.9752,.0051;-2.5855,-1.9763,-.1201;-1.9933,.3292,-.2715;-3.8604,-1.6351,-.4393;-3.2586,.6493,-.5999;-4.1536,-.3488,-.6591;1.8456,-2.4994,-2.6094;2.6532,-1.4405,-2.7828;.9517,-2.4309,-1.6095;2.5837,-.3197,-2.0586;.8264,-1.3304,-.7615;1.6689,-.2274,-1.0578;.1973,-4.1873,-2.225;-.7188,-3.4675,-.9626;-.119,1.2024,-.2174;-1.4545,2.2323,-.6102;-.2782,-2.4413,.6146;3.1696,-.8386,3.5873;2.3271,-1.5688,1.3936;-.6847,.7892,4.5123;-1.5208,.0355,2.3222; 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 4264 RIJ-COSX (HFX calculated with COS-X)) on IntName 3a-f-anion_methanol__TDDFT HFTyp RHF Charge -4 Mult 1 NEL 210 Dim 691 ENuc 2669.5995283290 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 1 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 7.343e-07 Time for diagonalization 0.076 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.050 sec Total time needed 0.129 sec PBE0 aug-cc-pVDZ AutoAux D4 VeryTightSCF pal nproc 22 end %basis PCDTrimAuxJ Coulomb PCDTrimAuxJK Coulomb PCDTrimAuxC Coulomb PCDThresh -1 end -4 1 maxcore 10000 %cpcm SMD true SMDSolvent "methanol" tddft nroots 200 maxdim 100 DoNTO true NTOStates 1,2,3,4,5,6,7,8,9,10 395.7824999999999 AuxInfo=1/0/N:10,14,9,13,12,11,8,15,25,17,23,16,26,20,22,3,5,4,19,21,18,24,7,6,2,1/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.2,22.2,23.1,24.1,25.1,26.1/rA:35nS1S1ClNNO1O1CC3C3C3C3C3C3C3C3C3N2N2C3N2C3C3N2C3C3HHHHHHHHH/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;/rC:3.8631,-1.5442,-4.0438;-5.8076,.0661,-1.0552;1.8871,.5533,5.719;.1764,-3.5496,-1.4448;-1.1294,1.3792,-.1836;1.6061,.8766,-.408;-2.3194,-3.2215,.0523;-.1759,-1.376,.3767;2.1413,-.6438,3.3058;1.6588,-1.0531,2.0751;1.2908,.0236,4.1732;.3403,-.8139,1.6884;-.0242,.271,3.8269;-.4875,-.1537,2.5886;-1.5858,-.9752,.0051;-2.5855,-1.9763,-.1201;-1.9933,.3292,-.2715;-3.8604,-1.6351,-.4393;-3.2586,.6493,-.5999;-4.1536,-.3488,-.6591;1.8456,-2.4994,-2.6094;2.6532,-1.4405,-2.7828;.9517,-2.4309,-1.6095;2.5837,-.3197,-2.0586;.8264,-1.3304,-.7615;1.6689,-.2274,-1.0578;.1973,-4.1873,-2.225;-.7188,-3.4675,-.9626;-.119,1.2024,-.2174;-1.4545,2.2323,-.6102;-.2782,-2.4413,.6146;3.1696,-.8386,3.5873;2.3271,-1.5688,1.3936;-.6847,.7892,4.5123;-1.5208,.0355,2.3222; Epsilon 32.6130 Refrac 1.3288 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S Cl N O C H 2.4900 2.3800 1.8900 1.5200 1.8500 1.2000 Solvent: METHANOL Soln 1.3288 Soln25 1.3265 Sola 0.4300 Solb 0.4700 Solg 31.7700 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1847 GEPOL Volume 2854.8975 GEPOL Surface-area 1442.0522 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -2311.74295574 2669.59952833 -4981.34248406 -8581.28871273 3599.94622867 -0.87789949 -4615.73558999 2303.99263426 2.00336387 105.000005380561 105.000005380561 210.000010761122 -161.304825603228 -7.424499671538 -168.729325274767 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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48.8667 49.2416 49.4699 49.6929 49.8230 49.9850 50.0537 50.3446 50.6348 50.7513 50.9309 51.1473 51.4730 51.7470 51.8939 52.1053 52.1275 52.4601 52.6932 52.9905 53.0954 53.3250 53.5018 53.7731 53.9226 54.1169 54.4804 54.5393 54.7015 54.9520 55.1444 55.3676 55.5968 55.7654 55.8154 55.9755 56.2149 56.5636 56.8335 57.0736 57.1405 57.3685 57.6999 57.8575 58.0929 58.1490 58.4968 58.6622 58.9227 59.1110 59.2169 59.2598 59.5362 60.1040 60.5665 60.6673 60.8965 60.9796 61.2371 61.2774 62.0952 62.2242 62.3789 62.5197 62.7095 63.0334 63.2432 63.3773 63.5677 63.7966 64.0487 64.3569 64.9713 65.2239 65.5033 65.7581 66.0333 66.2885 66.4280 66.7790 66.9107 67.1235 67.3712 67.5505 67.7021 68.1079 68.4349 68.7690 69.0163 69.1056 69.4396 69.5932 69.8371 70.0004 70.5799 70.7494 71.0945 71.2924 71.4912 71.5287 71.8292 72.2225 72.4279 72.6429 72.9267 73.3091 74.1616 74.6150 74.6839 75.0789 75.8081 76.2543 76.2973 76.9854 77.1836 77.4674 77.9925 78.6634 78.8986 79.3757 80.5879 81.1380 81.7534 82.2774 82.7390 82.8153 83.0833 83.8221 84.1460 84.9648 85.2802 85.8629 86.0524 86.9629 87.5624 88.6046 89.2595 90.0738 91.2757 91.5832 93.6000 94.4265 95.1230 96.0505 96.8078 97.3818 98.5619 98.8954 99.9070 100.6006 101.1784 101.6017 102.5795 103.2521 105.4478 105.5916 106.1814 107.7246 108.8701 117.5505 121.4874 123.5073 137.7949 -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 S S Cl 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 -0.652421 -0.655382 -0.348576 -0.220553 -0.163049 -1.221150 -1.152108 0.921495 -0.117744 1.230410 -0.048617 0.986378 -0.062439 1.353322 0.179570 0.863417 0.284331 -0.821046 -0.758528 -0.021709 -0.724571 0.026668 0.192778 -0.842652 1.097127 0.962280 -0.028623 -0.129917 -0.079792 -0.058892 -0.456533 -0.718375 -1.052023 -0.723846 -1.039229 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 S S Cl 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 0.054168 0.053406 0.555057 0.287172 0.291955 -0.065026 -0.091652 -0.116600 -0.026849 0.039056 -0.595568 -0.145086 -0.025118 0.041819 -0.105504 -0.515599 -0.358114 -0.064312 -0.033905 -0.931655 -0.035149 -0.930523 -0.348039 -0.059974 -0.097143 -0.511056 -0.023529 -0.132724 -0.148615 -0.022933 0.011572 0.009490 0.022493 0.009572 0.008912 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 S S Cl 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 16.6524 16.6554 17.3486 7.2206 7.1630 9.2212 9.1521 5.0785 6.1177 4.7696 6.0486 5.0136 6.0624 4.6467 5.8204 5.1366 5.7157 7.8210 7.7585 6.0217 7.7246 5.9733 5.8072 7.8427 4.9029 5.0377 1.0286 1.1299 1.0798 1.0589 1.4565 1.7184 2.0520 1.7238 2.0392 16.0000 16.0000 17.0000 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 -0.6524 -0.6554 -0.3486 -0.2206 -0.1630 -1.2212 -1.1521 0.9215 -0.1177 1.2304 -0.0486 0.9864 -0.0624 1.3533 0.1796 0.8634 0.2843 -0.8210 -0.7585 -0.0217 -0.7246 0.0267 0.1928 -0.8427 1.0971 0.9623 -0.0286 -0.1299 -0.0798 -0.0589 -0.4565 -0.7184 -1.0520 -0.7238 -1.0392 1.3526 1.3444 0.5430 2.9640 2.9567 1.2262 1.1045 2.1036 2.5083 -2.5211 2.6886 5.1438 2.4348 -1.5831 3.6882 -0.4954 0.8433 2.0022 1.9268 3.1058 2.0853 3.0697 -0.4828 1.7892 1.6893 0.2078 0.8618 1.0834 0.9670 0.8830 0.6340 0.3973 -0.3349 0.4060 -0.4768 1.3526 1.3444 0.5430 2.9640 2.9567 1.2262 1.1045 2.1036 2.5083 -2.5211 2.6886 5.1438 2.4348 -1.5831 3.6882 -0.4954 0.8433 2.0022 1.9268 3.1058 2.0853 3.0697 -0.4828 1.7892 1.6893 0.2078 0.8618 1.0834 0.9670 0.8830 0.6340 0.3973 -0.3349 0.4060 -0.4768 -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 1.2400 0.1154 1.2176 -0.2052 0.2224 0.5982 -0.2258 0.2387 0.1333 0.1270 1.0378 -0.3802 1.0193 1.0821 -0.1007 0.3138 -0.1118 -0.2866 0.9499 1.0097 1.0660 0.2629 -0.1487 -0.1395 0.1979 0.7646 0.1731 -0.1635 0.2440 0.7096 0.1492 0.6121 -1.5091 1.8539 0.4369 -0.8500 1.0882 -0.1385 -0.4171 -0.7199 1.7188 -0.2393 0.5964 -0.3530 -0.1512 -0.6546 1.7992 0.9859 -2.0962 0.3011 -0.1426 -0.1354 0.1321 -0.4258 1.0089 0.2210 -0.8347 1.3195 0.1337 -1.3377 -0.1023 -0.1505 0.1327 0.1692 -2.5077 1.3573 1.2505 -0.8486 0.6071 -0.4952 0.5662 -0.4967 -2.2851 1.3727 -0.1843 -0.1010 0.4345 1.7040 1.8531 1.9679 0.2422 0.1162 0.2203 -0.5163 0.8105 0.2843 -0.2031 0.3112 -2.5414 -0.4918 0.2316 0.9207 0.6108 0.4516 0.1765 0.1114 -0.2423 0.4478 0.2254 -0.1159 -0.1182 -0.3864 -0.1635 0.1320 -0.1297 0.1495 -0.1001 0.1404 1.1494 1.2086 1.2150 0.3252 0.1412 0.4296 -0.4750 1.1937 0.2315 -0.1872 -0.1287 -0.8469 -0.2054 -0.1927 1.0257 -0.4654 -0.2612 -0.2866 -0.1554 0.3134 -0.1885 -0.1450 0.2457 0.1516 -0.1126 0 21 1 16 1 19 2 8 2 9 2 10 2 12 2 13 3 7 3 14 3 22 3 24 3 26 3 27 4 5 4 7 4 13 4 14 4 16 4 28 4 29 5 7 5 11 5 14 5 16 5 25 5 28 6 7 6 14 6 15 6 27 7 8 7 9 7 11 7 12 7 13 7 14 7 15 7 16 7 22 7 24 7 25 7 28 7 30 7 32 7 34 8 9 8 10 8 11 8 12 8 22 8 24 8 25 8 31 8 32 8 34 9 10 9 11 9 12 9 13 9 14 9 15 9 16 9 25 9 32 10 11 10 12 10 13 10 31 10 32 10 33 10 34 11 12 11 13 11 16 11 28 11 30 11 32 11 34 12 13 12 15 12 31 12 32 12 33 12 34 13 14 13 15 13 33 13 34 14 15 14 16 14 17 14 18 14 22 14 25 14 27 14 28 14 30 14 34 15 16 15 17 15 19 16 17 16 18 16 19 16 22 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 28 24 30 24 32 25 28 25 32 27 30 28 29 SINGLET 1 0.134407 100 104 a a 105 105 a a 0.023339 0.971787 -0.15277208 0.98579277 2 0.138940 100 104 a a 106 106 a a 0.023774 0.967000 0.15418670 -0.98336151 3 0.144696 101 103 104 104 104 a a a a a 109 109 107 108 109 a a a a a 0.018276 0.046949 0.803344 0.077749 0.011777 0.13518719 -0.21667768 -0.89629479 -0.27883540 0.10851966 4 0.149235 98 101 103 a a a 105 105 105 a a a 0.019170 0.196458 0.755694 -0.13845532 0.44323636 -0.86930690 5 0.150643 101 101 103 103 103 104 104 104 104 a a a a a a a a a 107 108 106 107 108 108 109 111 113 a a a a a a a a a 0.078908 0.014609 0.023479 0.222057 0.042150 0.082152 0.433585 0.012498 0.014377 -0.28090543 -0.12086674 -0.15322809 0.47122897 0.20530485 0.28662151 0.65847145 0.11179238 0.11990435 6 0.153400 101 101 101 101 101 101 101 101 102 103 103 103 103 103 a a a a a a a a a a a a a a 105 106 107 108 109 110 111 114 105 105 106 107 108 109 a a a a a a a a a a a a a a 0.351370 0.055246 0.095222 0.072813 0.036720 0.014488 0.024952 0.019750 0.031387 0.089440 0.049549 0.036872 0.028980 0.016892 0.59276480 -0.23504424 0.30858002 0.26983837 0.19162500 0.12036756 0.15796093 -0.14053360 -0.17716487 0.29906502 -0.22259526 0.19202177 0.17023535 0.12996888 7 0.153590 101 102 102 102 102 102 102 102 103 a a a a a a a a a 106 105 106 107 108 109 113 114 106 a a a a a a a a a 0.015460 0.012398 0.053848 0.388333 0.011319 0.342011 0.050572 0.022700 0.055080 0.12433800 -0.11134742 -0.23205121 0.62316386 0.10639068 -0.58481744 -0.22488170 -0.15066353 -0.23469111 8 0.153983 98 101 102 102 103 103 104 a a a a a a a 106 106 107 109 106 107 109 a a a a a a a 0.015910 0.132543 0.035605 0.036838 0.664492 0.037778 0.013128 -0.12613357 0.36406399 -0.18869313 0.19193238 -0.81516390 -0.19436582 -0.11457771 9 0.154492 101 101 101 101 101 102 103 103 103 103 103 a a a a a a a a a a a 105 107 108 109 110 105 105 106 107 108 109 a a a a a a a a a a a 0.033510 0.102503 0.055077 0.025213 0.011871 0.597612 0.036169 0.012144 0.035185 0.020244 0.012019 0.18305693 -0.32016031 -0.23468585 -0.15878595 0.10895391 -0.77305351 0.19018033 0.11019862 -0.18757730 -0.14228245 -0.10963343 10 0.154636 101 101 101 101 101 101 102 102 103 103 103 103 103 a a a a a a a a a a a a a 105 106 107 108 109 110 105 107 105 107 108 109 110 a a a a a a a a a a a a a 0.218377 0.022776 0.106710 0.054118 0.030052 0.031961 0.340538 0.012541 0.034734 0.037583 0.019729 0.012908 0.012907 -0.46730793 0.15091870 0.32666548 0.23263215 0.17335438 -0.17877514 -0.58355628 -0.11198827 -0.18636934 0.19386331 0.14046121 0.11361540 -0.11361108 11 0.155436 101 101 101 101 101 102 103 103 103 103 a a a a a a a a a a 105 106 110 115 116 106 105 106 110 115 a a a a a a a a a a 0.178799 0.369656 0.129432 0.050464 0.023681 0.013183 0.050888 0.042586 0.053259 0.018335 -0.42284631 -0.60799348 0.35976662 -0.22464093 0.15388581 0.11481850 -0.22558443 -0.20636317 0.23077905 -0.13540860 12 0.157047 101 101 102 102 102 102 102 104 a a a a a a a a 106 110 106 110 113 115 116 110 a a a a a a a a 0.012269 0.013375 0.271979 0.404702 0.023890 0.098852 0.080358 0.026771 -0.11076411 0.11564832 -0.52151631 0.63616179 -0.15456448 0.31440709 -0.28347412 0.16361971 13 0.159613 102 103 103 104 104 a a a a a 106 115 116 110 112 a a a a a 0.143983 0.019378 0.012487 0.725076 0.010983 -0.37945125 0.13920424 -0.11174425 -0.85151405 0.10479956 14 0.160118 101 102 102 102 102 102 102 104 104 a a a a a a a a a 106 106 107 110 113 115 116 108 110 a a a a a a a a a 0.016497 0.490806 0.017484 0.202234 0.024210 0.047494 0.032112 0.013760 0.095916 -0.12843893 -0.70057512 -0.13222589 -0.44970446 0.15559448 -0.21793181 0.17919706 -0.11730442 0.30970280 15 0.160203 100 101 102 103 103 104 104 104 104 104 104 104 a a a a a a a a a a a a 107 109 106 109 113 107 108 109 111 112 113 114 a a a a a a a a a a a a 0.018442 0.018585 0.014987 0.052525 0.027428 0.133429 0.454112 0.068853 0.036646 0.044043 0.010536 0.039445 -0.13580090 0.13632802 0.12242278 -0.22918321 -0.16561359 0.36527893 -0.67387824 0.26239771 -0.19143275 0.20986339 0.10264626 0.19860777 16 0.162878 101 101 101 101 101 101 103 103 103 103 a a a a a a a a a a 106 110 111 114 115 116 106 110 115 116 a a a a a a a a a a 0.344717 0.213876 0.021691 0.014118 0.053057 0.036696 0.111634 0.080083 0.022492 0.019843 0.58712632 0.46246768 0.14727717 -0.11882028 -0.23034178 0.19156103 0.33411653 0.28298987 -0.14997340 0.14086678 17 0.164808 100 100 101 101 101 103 103 103 104 104 104 104 a a a a a a a a a a a a 107 108 107 108 109 107 108 109 108 109 111 114 a a a a a a a a a a a a 0.013315 0.010898 0.026019 0.010223 0.019585 0.065754 0.025135 0.050983 0.229314 0.031508 0.375305 0.065154 0.11539149 0.10439307 -0.16130480 -0.10111009 -0.13994804 0.25642529 0.15854058 0.22579495 -0.47886695 -0.17750456 0.61262172 -0.25525277 18 0.165548 101 103 103 103 104 104 104 a a a a a a a 107 107 109 114 109 111 114 a a a a a a a 0.133095 0.361206 0.023812 0.021376 0.282472 0.078256 0.023699 -0.36482172 0.60100382 -0.15431034 0.14620404 -0.53148052 -0.27974355 0.15394537 19 0.167205 100 101 103 103 104 104 104 104 104 104 104 a a a a a a a a a a a 107 109 109 110 108 109 111 113 114 115 118 a a a a a a a a a a a 0.015261 0.040850 0.095476 0.010075 0.026507 0.030021 0.307894 0.040513 0.222413 0.073114 0.017708 -0.12353409 0.20211330 -0.30899220 0.10037593 0.16280852 -0.17326626 0.55488200 0.20127735 0.47160709 -0.27039678 -0.13307103 20 0.168756 101 101 103 103 103 103 103 103 103 103 104 104 104 104 104 104 104 104 a a a a a a a a a a a a a a a a a a 108 110 107 108 109 110 111 112 114 118 109 112 113 114 115 116 117 119 a a a a a a a a a a a a a a a a a a 0.016076 0.018294 0.011327 0.068530 0.014057 0.027910 0.011812 0.029760 0.014487 0.012054 0.033255 0.042436 0.304587 0.021421 0.072570 0.137463 0.020246 0.013107 0.12679287 0.13525703 0.10642701 -0.26178275 0.11856207 -0.16706304 -0.10868319 0.17251188 0.12036172 0.10979240 0.18235839 0.20600018 -0.55189371 0.14636084 -0.26938752 -0.37076005 0.14228733 -0.11448475 21 0.170191 101 101 101 101 101 101 102 102 102 103 103 103 104 104 104 104 104 104 a a a a a a a a a a a a a a a a a a 107 108 109 111 114 116 107 109 113 107 110 114 111 112 113 114 115 116 a a a a a a a a a a a a a a a a a a 0.097789 0.034736 0.020071 0.028256 0.018479 0.011240 0.024521 0.018687 0.012878 0.039687 0.085675 0.016971 0.071714 0.021483 0.065856 0.016579 0.268802 0.015700 0.31271252 -0.18637672 -0.14167340 -0.16809578 0.13593592 0.10601873 0.15659166 0.13669991 0.11348177 0.19921612 0.29270249 0.13027180 -0.26779382 0.14657196 0.25662449 -0.12876131 -0.51846109 -0.12529907 22 0.170362 101 101 101 102 102 102 102 102 102 103 a a a a a a a a a a 107 108 109 107 109 113 114 115 119 107 a a a a a a a a a a 0.032489 0.013039 0.018553 0.395907 0.147965 0.122239 0.073749 0.012982 0.025095 0.022395 -0.18024631 0.11418987 0.13620896 0.62921123 0.38466245 0.34962734 0.27156702 0.11393793 0.15841298 -0.14965085 23 0.170790 101 101 101 101 101 101 102 102 102 103 103 103 103 104 104 104 104 a a a a a a a a a a a a a a a a a 107 108 109 110 111 114 107 109 113 107 108 109 111 111 112 115 116 a a a a a a a a a a a a a a a a a 0.224576 0.038669 0.010766 0.041519 0.019819 0.072672 0.023267 0.030248 0.022929 0.051232 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