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:3.8438,-1.5159,-4.058;-5.7973,.0404,-1.0535;1.8736,.5578,5.7269;.1488,-3.5195,-1.473;-1.114,1.3579,-.2323;1.6317,.8724,-.3745;-2.3153,-3.2311,.1172;-.1668,-1.3804,.3832;2.1328,-.66,3.3262;1.6554,-1.0718,2.0947;1.2835,.0253,4.1811;.3435,-.8176,1.696;-.0249,.288,3.8222;-.4836,-.1399,2.5832;-1.5784,-.9879,.0123;-2.5805,-1.9875,-.0838;-1.9827,.311,-.2894;-3.8567,-1.652,-.4049;-3.2484,.6286,-.6203;-4.1462,-.3691,-.6535;1.8221,-2.4706,-2.6339;2.6436,-1.4191,-2.7915;.9374,-2.4085,-1.6252;2.5932,-.3096,-2.0466;.8325,-1.323,-.7568;1.6836,-.2251,-1.0403;.1452,-4.1399,-2.2663;-.731,-3.4363,-.9662;-.1048,1.1771,-.237;-1.4327,2.203,-.6772;-.2596,-2.4467,.6176;3.1552,-.8661,3.6194;2.3218,-1.6006,1.4216;-.6829,.8202,4.4986;-1.5116,.0611,2.3051; 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_water__TDDFT HFTyp RHF Charge -4 Mult 1 NEL 210 Dim 691 ENuc 2671.2480172483 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 7.540e-07 Time for diagonalization 0.055 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.051 sec Total time needed 0.107 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 "water" 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:3.8438,-1.5159,-4.058;-5.7973,.0404,-1.0535;1.8736,.5578,5.7269;.1488,-3.5195,-1.473;-1.114,1.3579,-.2323;1.6317,.8724,-.3745;-2.3153,-3.2311,.1172;-.1668,-1.3804,.3832;2.1328,-.66,3.3262;1.6554,-1.0718,2.0947;1.2835,.0253,4.1811;.3435,-.8176,1.696;-.0249,.288,3.8222;-.4836,-.1399,2.5832;-1.5784,-.9879,.0123;-2.5805,-1.9875,-.0838;-1.9827,.311,-.2894;-3.8567,-1.652,-.4049;-3.2484,.6286,-.6203;-4.1462,-.3691,-.6535;1.8221,-2.4706,-2.6339;2.6436,-1.4191,-2.7915;.9374,-2.4085,-1.6252;2.5932,-.3096,-2.0466;.8325,-1.323,-.7568;1.6836,-.2251,-1.0403;.1452,-4.1399,-2.2663;-.731,-3.4363,-.9662;-.1048,1.1771,-.237;-1.4327,2.203,-.6772;-.2596,-2.4467,.6176;3.1552,-.8661,3.6194;2.3218,-1.6006,1.4216;-.6829,.8202,4.4986;-1.5116,.0611,2.3051; Epsilon 78.3550 Refrac 1.3328 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: 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 1844 GEPOL Volume 2855.1525 GEPOL Surface-area 1441.8596 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -2311.75814807 2671.24801725 -4983.00616532 -8584.73346060 3601.72729529 -0.89676032 -4615.77032540 2304.01217733 2.00336195 104.999991635305 104.999991635305 209.999983270610 -161.308619267268 -7.425177537389 -168.733796804658 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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49.0974 49.3189 49.4862 49.6328 49.7443 49.8827 50.1640 50.4261 50.5581 50.7818 50.9758 51.1494 51.5825 51.7124 51.9304 51.9708 52.2468 52.4650 52.8096 52.9065 53.1036 53.3230 53.5288 53.7979 53.9554 54.2691 54.3172 54.4948 54.7558 55.0311 55.2042 55.4108 55.5670 55.5924 55.8105 55.9907 56.4367 56.6864 56.8412 56.9759 57.2085 57.5290 57.6490 57.8912 57.8984 58.3170 58.4234 58.7407 58.9298 59.0190 59.1005 59.3297 59.9645 60.3845 60.4677 60.7154 60.8445 60.9513 61.1135 61.8729 62.0323 62.1962 62.3888 62.5566 62.8309 63.1313 63.2145 63.3648 63.5782 63.9834 64.1837 64.7739 65.0303 65.3225 65.5950 65.7801 66.0194 66.2201 66.5894 66.6175 66.9369 67.2234 67.3570 67.5125 67.8493 68.1699 68.5381 68.8174 68.9326 69.2576 69.3994 69.6506 69.8926 70.3709 70.6196 70.9252 71.1223 71.2935 71.3171 71.7521 72.0848 72.2509 72.4640 72.7719 73.1618 73.9970 74.4744 74.5339 74.9050 75.6426 76.0210 76.0755 76.8318 76.9546 77.3106 77.8063 78.4725 78.7148 79.2116 80.3909 80.9107 81.5231 82.0960 82.5025 82.6436 83.0157 83.6893 83.9598 84.7144 85.0346 85.6108 85.7929 86.9549 87.3785 88.5559 89.0854 89.8642 91.1174 91.3459 93.3836 94.2673 94.9499 95.7938 96.6489 97.2046 98.4490 98.6581 99.8454 100.4702 100.9731 101.4192 102.4450 103.1957 104.9771 105.1542 105.8695 107.6982 108.8773 117.6291 121.5148 123.3231 138.1048 -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 -0.648947 -0.652434 -0.344656 -0.218802 -0.152143 -1.224086 -1.155020 0.855311 -0.121728 1.205397 -0.049489 1.057247 -0.054828 1.374092 0.152131 0.861041 0.278979 -0.827410 -0.758321 -0.026004 -0.727112 0.028117 0.149289 -0.848881 1.171860 0.986581 -0.028540 -0.132467 -0.072820 -0.068283 -0.466117 -0.718494 -1.056862 -0.724415 -1.042185 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 0.060064 0.059395 0.558753 0.289570 0.294261 -0.069196 -0.097815 -0.117853 -0.025940 0.038670 -0.595982 -0.146712 -0.023988 0.041774 -0.107954 -0.517433 -0.358021 -0.065489 -0.033734 -0.934642 -0.034951 -0.933061 -0.347725 -0.060877 -0.097656 -0.511819 -0.022087 -0.131332 -0.149417 -0.021620 0.011116 0.009887 0.023189 0.009978 0.008645 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 16.6489 16.6524 17.3447 7.2188 7.1521 9.2241 9.1550 5.1447 6.1217 4.7946 6.0495 4.9428 6.0548 4.6259 5.8479 5.1390 5.7210 7.8274 7.7583 6.0260 7.7271 5.9719 5.8507 7.8489 4.8281 5.0134 1.0285 1.1325 1.0728 1.0683 1.4661 1.7185 2.0569 1.7244 2.0422 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 -0.6489 -0.6524 -0.3447 -0.2188 -0.1521 -1.2241 -1.1550 0.8553 -0.1217 1.2054 -0.0495 1.0572 -0.0548 1.3741 0.1521 0.8610 0.2790 -0.8274 -0.7583 -0.0260 -0.7271 0.0281 0.1493 -0.8489 1.1719 0.9866 -0.0285 -0.1325 -0.0728 -0.0683 -0.4661 -0.7185 -1.0569 -0.7244 -1.0422 1.3621 1.3548 0.5481 2.9751 2.9638 1.2226 1.0997 2.1143 2.5346 -2.3998 2.6817 4.9013 2.4097 -1.6137 3.6956 -0.5009 0.8523 2.0050 1.9322 3.1199 2.0887 3.0794 -0.4310 1.8026 1.5772 0.1540 0.8626 1.0857 0.9520 0.8839 0.6223 0.3952 -0.3333 0.4058 -0.4903 1.3621 1.3548 0.5481 2.9751 2.9638 1.2226 1.0997 2.1143 2.5346 -2.3998 2.6817 4.9013 2.4097 -1.6137 3.6956 -0.5009 0.8523 2.0050 1.9322 3.1199 2.0887 3.0794 -0.4310 1.8026 1.5772 0.1540 0.8626 1.0857 0.9520 0.8839 0.6223 0.3952 -0.3333 0.4058 -0.4903 -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 1.2437 0.1167 1.2232 -0.2051 0.2201 0.6053 -0.2291 0.2430 0.1335 0.1373 1.0712 -0.4103 1.0245 1.0755 -0.1100 0.3226 -0.2861 0.9527 0.9885 1.0744 0.2637 -0.1530 -0.1259 0.1922 0.7341 0.1707 -0.1448 0.2416 0.6853 0.1443 0.6548 -1.4834 1.7860 0.4738 -0.8703 1.0928 -0.1570 -0.3886 -0.7297 1.7468 -0.2591 0.6011 -0.4227 -0.1081 -0.6540 1.8288 0.9821 -2.1599 0.3114 0.1203 -0.1487 -0.1638 0.1341 -0.4236 1.0256 0.2182 -0.8329 1.3493 0.1534 -1.3389 -0.1394 -0.1527 0.1350 0.1621 -2.4925 1.3418 1.2529 -0.8250 0.6003 -0.4946 0.5592 -0.4977 -2.3307 1.3680 -0.2072 0.4409 1.6529 1.8478 1.9529 0.2691 0.1153 0.2192 -0.5227 0.8044 0.3068 -0.2184 0.3268 -2.5635 -0.4811 0.2241 0.9484 0.6115 0.4552 0.1720 0.1181 -0.2499 0.4727 0.2249 -0.1129 -0.1456 -0.3886 -0.1592 0.1451 -0.1313 0.1648 0.1389 1.1502 1.2105 1.2201 0.3273 0.1396 0.4358 -0.4774 1.1993 0.2373 -0.1860 -0.1309 -0.8486 -0.2024 -0.1842 1.0270 -0.4706 -0.2455 -0.3055 -0.1662 0.3174 -0.2015 -0.1340 0.2264 0.1589 -0.1179 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 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 14 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 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 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 0.135966 100 104 a a 105 105 a a 0.023103 0.972028 -0.15199646 0.98591496 2 0.140768 100 104 a a 106 106 a a 0.023374 0.965949 -0.15288680 0.98282727 3 0.145900 101 103 103 104 104 104 a a a a a a 108 108 109 107 108 109 a a a a a a 0.010774 0.034395 0.024685 0.824143 0.028337 0.038432 -0.10379650 0.18546018 0.15711531 0.90782324 0.16833491 -0.19604006 4 0.150404 98 101 103 a a a 105 105 105 a a a 0.018244 0.165839 0.793254 -0.13506968 0.40723395 -0.89064788 5 0.151826 101 103 103 103 103 104 104 104 104 a a a a a a a a a 107 106 107 108 109 108 109 111 113 a a a a a a a a a 0.077049 0.023194 0.254527 0.016882 0.023167 0.312292 0.194675 0.011220 0.010086 -0.27757728 -0.15229510 0.50450680 0.12993233 -0.15220715 0.55883092 0.44121959 0.10592301 -0.10043004 6 0.154493 101 101 101 101 101 101 101 101 101 102 103 103 103 103 103 a a a a a a a a a a a a a a a 105 106 107 108 110 111 113 114 115 105 105 106 107 108 110 a a a a a a a a a a a a a a a 0.277806 0.100921 0.090973 0.104112 0.052052 0.025821 0.010569 0.022535 0.017917 0.026669 0.049207 0.064011 0.029817 0.034152 0.019661 0.52707299 0.31768091 -0.30161659 -0.32266423 -0.22814860 -0.16068949 0.10280538 0.15011503 0.13385517 0.16330562 0.22182723 0.25300402 -0.17267484 -0.18480203 -0.14021652 7 0.154707 102 102 102 102 102 102 102 103 a a a a a a a a 105 106 107 108 109 113 114 106 a a a a a a a a 0.010156 0.042888 0.446732 0.044877 0.308442 0.047540 0.019991 0.023703 -0.10077818 0.20709442 -0.66838046 0.21184109 0.55537526 -0.21803721 0.14138828 -0.15395691 8 0.155301 98 101 101 101 101 102 103 103 103 103 a a a a a a a a a a 106 106 107 108 110 109 106 107 108 110 a a a a a a a a a a 0.013120 0.057519 0.036820 0.029173 0.023053 0.010559 0.650016 0.068401 0.012070 0.018737 -0.11454410 0.23983204 -0.19188502 -0.17080200 0.15183170 -0.10275500 -0.80623597 -0.26153602 -0.10986207 0.13688236 9 0.155691 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 105 106 107 108 110 115 116 105 105 106 107 108 110 a a a a a a a a a a a a a 0.061745 0.080071 0.198313 0.118366 0.056651 0.014468 0.015506 0.191162 0.023603 0.076213 0.037858 0.035169 0.015658 -0.24848585 -0.28296756 -0.44532306 -0.34404413 0.23801424 -0.12028245 -0.12452307 -0.43722090 -0.15363218 0.27606678 -0.19457162 -0.18753532 0.12512994 10 0.155776 101 101 101 101 101 101 102 102 102 a a a a a a a a a 105 106 107 108 110 115 105 107 110 a a a a a a a a a 0.022008 0.062688 0.025416 0.012303 0.030770 0.014624 0.721058 0.014384 0.027606 -0.14834986 -0.25037597 -0.15942464 -0.11092105 0.17541395 -0.12092864 0.84915154 -0.11993191 0.16615131 11 0.156200 101 101 101 101 102 103 103 a a a a a a a 105 106 110 115 105 105 110 a a a a a a a 0.454816 0.208808 0.080663 0.029582 0.012553 0.099044 0.023458 0.67440072 -0.45695540 0.28401257 -0.17199301 -0.11204017 0.31471212 0.15315847 12 0.157467 101 102 102 102 102 102 102 102 104 a a a a a a a a a 110 105 106 110 111 113 115 116 110 a a a a a a a a a 0.017440 0.032218 0.120267 0.486429 0.010996 0.046184 0.108063 0.082979 0.032300 0.13205980 0.17949389 0.34679515 -0.69744483 0.10486009 -0.21490558 -0.32872944 -0.28806115 0.17972328 13 0.160154 102 102 103 103 103 104 a a a a a a 106 110 113 115 116 110 a a a a a a 0.025592 0.015526 0.012728 0.023674 0.014011 0.820467 0.15997541 -0.12460463 0.11281627 0.15386385 0.11836880 -0.90579647 14 0.161220 101 102 102 102 102 102 102 a a a a a a a 106 106 107 110 113 115 116 a a a a a a a 0.021160 0.779746 0.022458 0.102438 0.017223 0.018508 0.011257 -0.14546368 0.88303230 0.14986045 0.32005952 0.13123538 0.13604296 0.10609951 15 0.162407 100 101 101 103 103 103 104 104 104 104 104 104 104 104 a a a a a a a a a a a a a a 107 108 109 108 109 113 107 108 109 111 112 113 114 115 a a a a a a a a a a a a a a 0.024630 0.013187 0.011807 0.050697 0.037045 0.024495 0.117388 0.214686 0.295317 0.051436 0.031271 0.012267 0.042829 0.015538 0.15693838 -0.11483448 -0.10865918 0.22515999 0.19247192 -0.15650824 -0.34261922 0.46334227 -0.54343066 0.22679570 -0.17683470 0.11075695 -0.20695147 -0.12465021 16 0.163980 101 101 101 101 101 101 103 103 103 103 a a a a a a a a a a 106 110 111 113 115 116 106 110 115 116 a a a a a a a a a a 0.428172 0.203472 0.013149 0.010358 0.045089 0.030027 0.107751 0.055450 0.014774 0.013223 0.65434846 0.45107923 0.11467116 -0.10177617 -0.21234162 -0.17328297 0.32825424 0.23547869 -0.12154915 -0.11499056 17 0.166499 101 101 103 103 103 104 104 104 a a a a a a a a 107 108 107 108 109 108 111 114 a a a a a a a a 0.039548 0.017682 0.125822 0.050011 0.010741 0.311977 0.310987 0.042495 -0.19886562 -0.13297421 0.35471426 0.22363062 0.10363694 -0.55854920 0.55766201 -0.20614427 18 0.166926 101 103 103 103 103 104 104 104 104 a a a a a a a a a 107 107 108 109 114 108 109 111 114 a a a a a a a a a 0.100190 0.300860 0.013283 0.011773 0.021044 0.019084 0.262665 0.168816 0.016796 -0.31652823 0.54850735 -0.11525104 -0.10850305 0.14506615 -0.13814633 -0.51250813 -0.41087171 0.12959858 19 0.168278 100 101 101 103 103 103 104 104 104 104 104 104 104 a a a a a a a a a a a a a 107 108 109 108 109 110 109 111 113 114 115 116 117 a a a a a a a a a a a a a 0.016809 0.021618 0.017444 0.052213 0.055303 0.017765 0.054853 0.226357 0.032522 0.247455 0.106312 0.014733 0.011516 -0.12965042 0.14702999 0.13207553 -0.22850170 -0.23516655 0.13328514 -0.23420617 0.47576965 -0.18033934 0.49744844 -0.32605544 0.12137963 -0.10731355 20 0.170023 99 101 101 103 103 103 103 103 103 103 104 104 104 104 104 104 104 104 a a a a a a a a a a a a a a a a a a 110 109 110 107 108 109 110 112 114 117 109 112 113 114 115 116 118 119 a a a a a a a a a a a a a a a a a a 0.010846 0.012276 0.032311 0.012421 0.014625 0.055328 0.086774 0.021937 0.010225 0.015162 0.026014 0.043173 0.261924 0.016858 0.054451 0.181917 0.014672 0.011031 -0.10414199 -0.11079725 0.17975377 0.11145009 -0.12093546 0.23521829 -0.29457501 0.14811154 0.10111733 0.12313383 0.16128783 0.20778141 0.51178557 0.12984028 -0.23334785 0.42651671 -0.12112794 0.10502688 21 0.171204 101 101 101 101 103 103 103 103 104 104 104 104 104 104 104 a a a a a a a a a a a a a a a 107 108 110 111 107 108 110 114 111 112 113 114 115 116 117 a a a a a a a a a a a a a a a 0.025277 0.027047 0.013312 0.012864 0.018486 0.026305 0.100868 0.017216 0.135194 0.029776 0.080330 0.016504 0.320372 0.027960 0.024678 0.15898881 -0.16445876 -0.11537980 -0.11342049 0.13596451 0.16218679 0.31759751 0.13121103 -0.36768723 0.17255775 -0.28342630 -0.12846852 -0.56601389 0.16721335 0.15709186 22 0.172067 101 101 101 101 102 102 102 102 102 102 102 103 a a a a a a a a a a a a 107 108 110 114 107 108 109 113 114 115 119 108 a a a a a a a a a a a a 0.028520 0.032070 0.010361 0.010792 0.373639 0.015290 0.148095 0.114508 0.070426 0.024862 0.028357 0.013597 0.16887904 -0.17908124 0.10178983 0.10388665 0.61126022 0.12365085 0.38483080 -0.33839020 0.26537948 0.15767609 -0.16839592 -0.11660726 23 0.172358 101 101 101 101 101 101 101 102 102 102 102 103 103 103 104 a a a a a a a a a a a a a a a 107 108 110 111 114 116 121 107 108 109 113 107 108 114 115 a a a a a a a a a a a a a a a 0.289874 0.089966 0.023518 0.036179 0.102610 0.020533 0.012750 0.035421 0.021802 0.044862 0.037121 0.064842 0.050222 0.016806 0.045106 0.53839964 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