Orca 5.0.4 RELEASE 1 2 3 4 5 6 35s16p2d 18s5p2d 18s5p2d 18s5p2d 18s5p2d 5s2p 5s4p2d 4s3p2d 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 F 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 6 379.32790319999987 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:35nS1S1FNNO1O1CC3C3C3C3C3C3C3C3C3N2N2C3N2C3C3N2C3C3HHHHHHHHH/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:3.9423,-1.7006,-3.98;-5.83,.2455,-.8822;1.7353,.4631,5.3315;.2802,-3.6769,-1.3029;-1.1243,1.4433,.0266;1.4881,.8724,-.5761;-2.3071,-3.1528,-.2906;-.1957,-1.3707,.3464;2.1679,-.4557,3.2065;1.684,-.8742,1.9759;1.2719,.0378,4.1318;.3287,-.8074,1.6585;-.0784,.1132,3.8714;-.5366,-.3152,2.6319;-1.5909,-.9186,-.0323;-2.5837,-1.9148,-.292;-1.9939,.4057,-.1681;-3.8699,-1.5276,-.5467;-3.2644,.7614,-.4498;-4.1599,-.226,-.5978;1.9401,-2.6403,-2.5079;2.7012,-1.5592,-2.7419;1.0171,-2.5369,-1.5326;2.5702,-.3939,-2.1088;.8229,-1.3852,-.7763;1.6203,-.2551,-1.1348;.3607,-4.3505,-2.0499;-.6739,-3.5473,-.9392;-.1208,1.2515,-.1348;-1.4656,2.3247,-.326;-.3552,-2.4279,.5903;3.2245,-.5051,3.4446;2.3813,-1.2547,1.2386;-.7586,.502,4.6209;-1.5972,-.2597,2.4167; 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 4223 RIJ-COSX (HFX calculated with COS-X)) on IntName 3c-f-anion_dmso__TDDFT HFTyp RHF Charge -4 Mult 1 NEL 202 Dim 687 ENuc 2547.7294027523 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 6.771e-07 Time for diagonalization 0.073 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 0.126 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 "dmso" tddft nroots 200 maxdim 100 DoNTO true NTOStates 1,2,3,4,5,6,7,8,9,10 379.32790319999987 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:35nS1S1FNNO1O1CC3C3C3C3C3C3C3C3C3N2N2C3N2C3C3N2C3C3HHHHHHHHH/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:3.9423,-1.7006,-3.98;-5.83,.2455,-.8822;1.7353,.4631,5.3315;.2802,-3.6769,-1.3029;-1.1243,1.4433,.0266;1.4881,.8724,-.5761;-2.3071,-3.1528,-.2906;-.1957,-1.3707,.3464;2.1679,-.4557,3.2065;1.684,-.8742,1.9759;1.2719,.0378,4.1318;.3287,-.8074,1.6585;-.0784,.1132,3.8714;-.5366,-.3152,2.6319;-1.5909,-.9186,-.0323;-2.5837,-1.9148,-.292;-1.9939,.4057,-.1681;-3.8699,-1.5276,-.5467;-3.2644,.7614,-.4498;-4.1599,-.226,-.5978;1.9401,-2.6403,-2.5079;2.7012,-1.5592,-2.7419;1.0171,-2.5369,-1.5326;2.5702,-.3939,-2.1088;.8229,-1.3852,-.7763;1.6203,-.2551,-1.1348;.3607,-4.3505,-2.0499;-.6739,-3.5473,-.9392;-.1208,1.2515,-.1348;-1.4656,2.3247,-.326;-.3552,-2.4279,.5903;3.2245,-.5051,3.4446;2.3813,-1.2547,1.2386;-.7586,.502,4.6209;-1.5972,-.2597,2.4167; Epsilon 46.8260 Refrac 1.4170 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S F N O C H 2.4900 1.7300 1.8900 2.2940 1.8500 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 1695 GEPOL Volume 2884.3497 GEPOL Surface-area 1414.0298 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1951.42988904 2547.72940275 -4499.15929179 -7839.23732029 3340.07802850 -0.85836391 -3895.39127498 1943.96138594 2.00384190 101.000048219176 101.000048219176 202.000096438352 -148.276348429061 -7.069637717182 -155.345986146244 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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15.8830 15.9783 15.9983 16.0401 16.2263 16.3203 16.4296 16.5871 16.6298 16.7033 16.9145 16.9806 17.0776 17.1335 17.2585 17.3483 17.5104 17.5834 17.6855 17.7381 17.9284 18.0451 18.1266 18.2278 18.2987 18.4298 18.4996 18.5441 18.6472 18.7909 19.0116 19.0414 19.1704 19.2343 19.2841 19.4136 19.5128 19.6073 19.7508 19.8604 19.8747 20.1149 20.1584 20.4035 20.4147 20.4712 20.7269 20.7534 20.9395 21.0098 21.0845 21.1937 21.2270 21.3352 21.4094 21.7974 21.8900 21.9106 22.0774 22.1660 22.2763 22.3440 22.4275 22.6429 22.6741 22.8279 22.8763 22.9291 23.0682 23.1723 23.2215 23.3951 23.5800 23.6201 23.7042 23.9530 24.0985 24.2328 24.3639 24.4308 24.5238 24.7272 24.7521 24.8381 24.9913 25.1396 25.2168 25.3372 25.4930 25.6563 25.7393 25.9186 25.9704 26.1718 26.3288 26.4745 26.6083 26.6273 26.8239 26.9350 27.0135 27.0760 27.2432 27.3326 27.5934 27.8294 27.9911 28.1946 28.2814 28.4239 28.4759 28.5060 28.6272 28.7464 28.8306 29.0805 29.2603 29.3802 29.5166 29.7027 29.7483 29.9759 30.1972 30.3578 30.4406 30.5122 30.6086 30.6985 30.8235 30.9237 31.0826 31.1368 31.3692 31.5225 31.6729 31.8282 31.9006 32.0902 32.2453 32.5582 32.6392 32.8500 32.9304 33.0159 33.1986 33.5205 33.6402 33.7605 33.9816 34.0442 34.4157 34.6717 34.8927 35.0130 35.3471 35.5433 35.7682 36.0263 36.1523 36.3577 36.6590 36.7470 36.8947 37.0870 37.3755 37.5134 37.6541 37.7578 37.9484 38.1401 38.4480 38.5902 38.6595 39.0334 39.0902 39.2877 39.4996 39.6343 39.7544 40.0920 40.1796 40.4556 40.6172 40.7523 40.9782 41.2047 41.2575 41.4587 41.6366 42.0529 42.1297 42.2934 42.4077 42.4605 42.7820 42.8510 42.9519 43.1795 43.3213 43.4182 43.5764 43.7895 43.9001 44.0898 44.3088 44.3227 44.4644 44.7146 44.9176 45.1062 45.2759 45.4374 45.7537 46.0175 46.2929 46.3329 46.4129 46.6211 46.7295 46.9518 47.0744 47.1816 47.4070 47.6668 47.7269 47.9316 48.2891 48.3373 48.5777 48.7359 48.7933 49.0626 49.2301 49.3210 49.5963 49.9436 50.0551 50.2948 50.4013 50.6235 50.7397 51.0145 51.4356 51.5562 51.6546 51.7327 51.9997 52.0389 52.0830 52.5735 52.6267 52.7048 52.8669 53.0932 53.5206 53.6330 53.8020 54.2688 54.4158 54.5470 54.7081 54.8378 55.0322 55.3819 55.6225 55.8988 55.9979 56.1608 56.3679 56.5170 56.8053 57.1080 57.3115 57.3402 57.6407 57.7709 58.2702 58.6162 58.7752 58.9770 59.2428 59.3863 59.4360 59.8010 60.0996 60.1763 60.4715 60.6273 60.9210 61.1849 61.2093 61.7410 61.9794 62.0624 62.4844 62.6574 62.8279 62.8506 63.3989 63.4584 63.6056 63.7315 64.2015 64.4921 64.8711 65.3754 65.5978 65.6264 65.7548 65.9474 66.4563 66.7668 67.0477 67.1637 67.5880 67.6403 67.7172 68.0437 68.2612 68.6497 68.9420 69.2390 69.3572 69.4325 69.9165 70.0859 70.3445 70.5563 70.7001 71.0774 71.2757 71.5482 71.6548 71.7885 72.3427 72.6025 72.9552 72.9940 73.8619 74.1190 74.4931 74.9876 75.3754 76.1831 76.5952 76.7346 76.8980 77.2046 77.4714 78.4074 78.6758 79.0370 79.5715 80.2323 81.2144 81.4225 82.1569 82.4886 82.7828 83.1384 83.3279 84.4603 84.7327 85.1556 86.1606 86.6483 86.7957 87.4784 88.0675 89.5980 89.8475 91.0728 91.4763 92.4300 94.2476 95.2742 95.6449 96.8249 96.8891 97.8435 98.4024 98.5658 98.8482 100.3993 100.8621 101.6184 102.0363 103.5329 106.2427 106.4482 107.1276 107.6388 110.0284 116.5834 121.5457 125.6295 125.8080 125.9752 126.2443 129.4341 131.0932 134.3144 -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 F 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 -0.670813 -0.671803 -0.662025 -0.229160 -0.215181 -1.150293 -1.089610 1.153189 -0.430105 1.174384 0.161809 1.485167 -0.443815 1.229249 0.583647 0.741965 0.298472 -0.807996 -0.774508 -0.036991 -0.754949 0.021309 0.355286 -0.850462 0.751227 0.794856 -0.019133 -0.095112 -0.056306 -0.037529 -0.462475 -0.670266 -0.980783 -0.677127 -0.964116 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 F 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 0.028018 0.026473 0.092878 0.273672 0.282086 0.009728 -0.012554 -0.113962 0.033333 0.042187 -0.267502 -0.140451 0.032286 0.038634 -0.105422 -0.496184 -0.369538 -0.065191 -0.045902 -0.940810 -0.046382 -0.938996 -0.360423 -0.061359 -0.102440 -0.497733 -0.034591 -0.147184 -0.150709 -0.033246 0.011523 0.018980 0.012198 0.019047 0.009538 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 F 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 16.6708 16.6718 9.6620 7.2292 7.2152 9.1503 9.0896 4.8468 6.4301 4.8256 5.8382 4.5148 6.4438 4.7708 5.4164 5.2580 5.7015 7.8080 7.7745 6.0370 7.7549 5.9787 5.6447 7.8505 5.2488 5.2051 1.0191 1.0951 1.0563 1.0375 1.4625 1.6703 1.9808 1.6771 1.9641 16.0000 16.0000 9.0000 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 -0.6708 -0.6718 -0.6620 -0.2292 -0.2152 -1.1503 -1.0896 1.1532 -0.4301 1.1744 0.1618 1.4852 -0.4438 1.2292 0.5836 0.7420 0.2985 -0.8080 -0.7745 -0.0370 -0.7549 0.0213 0.3553 -0.8505 0.7512 0.7949 -0.0191 -0.0951 -0.0563 -0.0375 -0.4625 -0.6703 -0.9808 -0.6771 -0.9641 1.3217 1.3130 0.2397 2.8821 2.9313 1.3021 1.2086 1.6163 3.4980 -3.9418 3.2558 4.4461 3.4449 -3.3042 3.4534 0.1545 0.6853 1.9366 1.8347 3.0751 2.0402 3.0438 -1.1748 1.7414 2.2632 0.9650 0.8693 1.1025 0.9911 0.8874 0.6555 0.4333 -0.2728 0.4348 -0.2745 1.3217 1.3130 0.2397 2.8821 2.9313 1.3021 1.2086 1.6163 3.4980 -3.9418 3.2558 4.4461 3.4449 -3.3042 3.4534 0.1545 0.6853 1.9366 1.8347 3.0751 2.0402 3.0438 -1.1748 1.7414 2.2632 0.9650 0.8693 1.1025 0.9911 0.8874 0.6555 0.4333 -0.2728 0.4348 -0.2745 -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 1.2128 0.1000 1.2074 0.1855 -0.2721 0.1705 0.1042 0.7949 -0.1365 0.9784 1.0880 0.1994 -0.1279 -0.2218 0.9198 -0.1136 1.0781 1.0289 0.3365 -0.1477 -0.2476 0.2250 -0.1436 1.0341 0.1821 -0.1223 0.1220 0.9508 0.1651 0.3810 -1.6733 2.4558 0.3202 -1.2126 1.2746 -0.6139 -0.3466 1.5642 -0.1819 0.5218 -0.1337 -0.7347 -0.6515 1.0239 1.8001 -1.2123 0.2050 -0.2229 0.1560 0.8737 0.1514 -0.7361 0.6670 -0.2320 -1.4114 0.2305 -0.1292 0.1929 -0.1721 -1.4759 -0.2810 0.9989 1.8290 -0.7539 0.1225 -0.1429 0.3975 -0.1407 0.4061 -0.1411 -1.2944 0.7766 -0.2511 -0.1199 0.3811 0.1239 1.0940 0.9409 1.0574 0.1073 0.1479 0.9005 -0.1476 0.2075 0.1354 0.1464 -0.2488 -1.4516 -0.2734 0.2831 0.6398 0.6711 0.3101 0.2704 0.1502 -0.1819 0.2547 0.1352 -0.1585 -0.3546 -0.1279 -0.1130 -0.1727 -0.1809 0.1167 0.1391 1.1407 1.2110 1.1749 0.1377 0.1563 0.5078 -0.4477 1.1640 0.1721 -0.1741 -0.1246 -1.1496 -0.1022 -0.2632 -0.1818 0.9090 -0.3223 -0.1283 -0.1996 0.3602 -0.1554 0.4188 0.1314 0 21 1 16 1 19 2 8 2 10 2 12 2 13 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 27 7 8 7 9 7 11 7 12 7 13 7 14 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 13 8 25 8 32 8 34 9 10 9 11 9 12 9 13 9 14 9 15 9 25 9 31 9 32 9 34 10 11 10 12 10 13 10 15 10 16 10 31 10 32 10 33 10 34 11 12 11 13 11 25 11 28 11 30 11 31 11 32 11 34 12 13 12 31 12 32 12 34 13 15 13 16 13 24 13 25 13 32 13 34 14 15 14 16 14 17 14 18 14 22 14 24 14 25 14 28 14 30 14 34 15 16 15 19 16 17 16 18 16 19 16 28 16 34 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 27 22 30 22 32 23 24 23 25 24 25 24 27 24 30 25 28 25 32 27 30 SINGLET 1 0.132829 96 100 a a 101 101 a a 0.020359 0.975836 0.14268552 -0.98784421 2 0.138672 99 100 100 a a a 104 102 105 a a a 0.045510 0.872471 0.045188 -0.21333055 -0.93406130 -0.21257437 3 0.143335 96 100 100 a a a 103 103 105 a a a 0.017021 0.928975 0.015289 -0.13046278 0.96383363 -0.12364882 4 0.145856 97 99 99 99 100 100 a a a a a a 102 102 103 105 104 105 a a a a a a 0.023052 0.225416 0.011813 0.031422 0.617657 0.011577 -0.15182955 0.47478008 -0.10868836 0.17726390 0.78591176 0.10759596 5 0.150544 98 98 98 98 98 98 98 99 a a a a a a a a 102 103 104 105 107 108 109 101 a a a a a a a a 0.431546 0.045829 0.229227 0.151742 0.017741 0.024745 0.026315 0.023767 -0.65692139 0.21407647 -0.47877618 -0.38954139 -0.13319370 0.15730621 0.16221746 0.15416705 6 0.150824 97 97 97 97 97 97 98 99 99 99 a a a a a a a a a a 102 104 105 106 108 109 102 101 102 104 a a a a a a a a a a 0.252535 0.226975 0.015992 0.018013 0.018385 0.014719 0.014808 0.315202 0.036280 0.025219 -0.50252898 0.47641847 -0.12646063 -0.13421279 -0.13558992 0.12132144 -0.12168965 -0.56142826 -0.19047215 0.15880358 7 0.151040 95 97 97 97 98 99 99 99 a a a a a a a a 101 101 102 104 101 101 102 104 a a a a a a a a 0.011661 0.076897 0.133126 0.110103 0.020745 0.531187 0.021878 0.017870 0.10798458 0.27730305 0.36486502 -0.33181766 0.14403087 -0.72882543 0.14791143 -0.13367859 8 0.155710 96 99 99 100 100 100 100 100 100 a a a a a a a a a 102 104 108 102 103 104 105 106 109 a a a a a a a a a 0.030939 0.078025 0.031300 0.071055 0.019763 0.013914 0.591877 0.030514 0.065457 -0.17589464 -0.27932944 0.17691810 0.26656119 -0.14058206 0.11795603 -0.76933517 -0.17468195 0.25584540 9 0.156804 97 98 99 a a a 101 101 101 a a a 0.437512 0.429467 0.082320 -0.66144678 -0.65533733 -0.28691489 10 0.157158 97 98 a a 101 101 a a 0.448265 0.508178 0.66952592 -0.71286614 11 0.157547 98 99 99 99 100 100 100 100 100 a a a a a a a a a 101 104 111 112 106 107 108 109 110 a a a a a a a a a 0.018358 0.020241 0.024610 0.010401 0.045910 0.680430 0.019274 0.043321 0.028635 0.13549208 -0.14226931 -0.15687471 0.10198530 0.21426708 -0.82488196 -0.13883117 -0.20813645 0.16921853 12 0.158630 97 97 97 97 97 97 97 97 97 99 99 99 99 100 100 100 100 a a a a a a a a a a a a a a a a a 101 102 103 106 107 109 110 111 112 103 104 107 111 104 105 106 107 a a a a a a a a a a a a a a a a a 0.014358 0.010906 0.128005 0.023779 0.212654 0.062860 0.033829 0.076061 0.040483 0.029905 0.033090 0.035928 0.013489 0.016674 0.029708 0.117791 0.021949 0.11982543 -0.10443191 -0.35777747 -0.15420304 0.46114459 0.25071802 -0.18392667 -0.27579179 0.20120302 -0.17293031 -0.18190592 0.18954774 -0.11614177 -0.12912673 0.17235953 -0.34320748 -0.14815251 13 0.159024 96 97 97 97 97 97 98 99 99 99 99 100 100 100 100 a a a a a a a a a a a a a a a 102 103 104 107 109 111 107 102 103 104 107 104 105 106 109 a a a a a a a a a a a a a a a 0.011556 0.021304 0.011805 0.051804 0.011847 0.022432 0.018013 0.128663 0.066204 0.036838 0.017345 0.096538 0.060557 0.269247 0.021797 0.10749937 -0.14595737 -0.10865306 0.22760460 0.10884192 -0.14977159 0.13421233 -0.35869627 -0.25730169 0.19193318 0.13169864 0.31070577 -0.24608333 0.51889038 -0.14763655 14 0.159537 97 97 98 98 98 98 98 98 98 98 98 99 100 100 a a a a a a a a a a a a a a 103 107 103 106 107 108 109 110 111 112 114 104 105 107 a a a a a a a a a a a a a a 0.011554 0.017806 0.109774 0.031366 0.243305 0.083545 0.068329 0.019419 0.159877 0.052552 0.011324 0.020511 0.018335 0.040774 -0.10748950 0.13343972 0.33132148 0.17710326 -0.49325997 -0.28904125 -0.26139888 0.13935130 -0.39984617 0.22924306 0.10641506 0.14321740 -0.13540695 0.20192628 15 0.160316 97 97 97 98 98 99 99 99 100 100 100 100 a a a a a a a a a a a a 102 103 107 102 103 102 103 104 104 105 106 109 a a a a a a a a a a a a 0.041150 0.034753 0.012689 0.011526 0.014101 0.357527 0.124200 0.021304 0.096392 0.054013 0.121329 0.015692 -0.20285579 -0.18642229 0.11264451 -0.10735763 -0.11874587 0.59793568 0.35242009 0.14595909 -0.31046993 -0.23240739 0.34832333 -0.12526875 16 0.162218 96 97 99 99 99 99 100 100 100 100 100 100 100 a a a a a a a a a a a a a 102 103 102 103 104 105 104 105 106 109 110 113 114 a a a a a a a a a a a a a 0.017158 0.038016 0.043240 0.369610 0.035485 0.011123 0.054187 0.074367 0.094626 0.130039 0.011720 0.013766 0.011306 -0.13098717 -0.19497708 -0.20794309 0.60795588 -0.18837534 -0.10546799 0.23278040 0.27270357 0.30761330 0.36060885 -0.10825837 0.11732867 0.10632874 17 0.162608 96 97 97 98 99 99 99 100 100 100 100 100 a a a a a a a a a a a a 102 103 104 103 102 103 104 104 106 108 109 111 a a a a a a a a a a a a 0.012569 0.018980 0.012356 0.014691 0.040589 0.221568 0.070513 0.045542 0.243343 0.012134 0.167144 0.017704 0.11211279 -0.13776842 -0.11115929 -0.12120565 -0.20146721 0.47071051 0.26554233 0.21340463 -0.49329851 -0.11015510 -0.40883251 -0.13305627 18 0.164876 95 96 99 99 99 99 100 100 100 100 100 a a a a a a a a a a a 102 104 102 105 106 109 104 107 108 112 115 a a a a a a a a a a a 0.010350 0.024026 0.023859 0.099781 0.024185 0.059662 0.014147 0.016152 0.556893 0.016854 0.018631 -0.10173691 -0.15500189 0.15446492 -0.31588114 -0.15551650 0.24425851 0.11893971 -0.12708909 0.74625263 -0.12982322 -0.13649653 19 0.167170 98 98 98 98 98 98 98 98 99 a a a a a a a a a 102 103 104 105 106 108 109 112 102 a a a a a a a a a 0.402625 0.207504 0.075657 0.046621 0.018842 0.067797 0.087202 0.017205 0.010390 -0.63452761 -0.45552643 0.27505742 0.21591915 0.13726439 -0.26037819 -0.29529904 0.13116893 -0.10193193 20 0.167594 97 97 97 97 97 97 99 99 99 100 100 100 a a a a a a a a a a a a 102 103 104 106 108 109 102 104 109 110 111 112 a a a a a a a a a a a a 0.348029 0.074359 0.116493 0.049617 0.051922 0.087254 0.034356 0.012516 0.011434 0.023201 0.076197 0.018651 0.58993978 0.27268856 0.34131033 -0.22274792 -0.22786487 0.29538837 0.18535321 0.11187487 0.10692803 -0.15231834 -0.27603874 -0.13657034 21 0.168683 97 97 97 97 98 99 99 100 100 100 100 100 100 a a a a a a a a a a a a a 102 104 108 109 103 104 117 109 110 111 112 114 116 a a a a a a a a a a a a a 0.060722 0.024219 0.014744 0.020074 0.014043 0.029846 0.010953 0.010740 0.112064 0.395318 0.124289 0.030869 0.017461 -0.24641824 -0.15562493 0.12142298 -0.14168383 0.11850151 -0.17276078 0.10465799 -0.10363252 -0.33475971 -0.62874346 -0.35254711 -0.17569620 0.13214058 22 0.169501 97 97 98 98 98 98 98 98 98 98 98 99 100 a a a a a a a a a a a a a 103 107 102 103 104 105 107 109 110 111 115 107 112 a a a a a a a a a a a a a 0.019674 0.011155 0.051279 0.425119 0.047716 0.042466 0.137231 0.028201 0.013908 0.042492 0.010937 0.010778 0.040089 0.14026259 0.10561727 -0.22644763 0.65201167 0.21843977 0.20607280 0.37044733 -0.16793128 -0.11793402 0.20613475 0.10458177 -0.10381742 0.20022197 23 0.170132 97 97 97 97 97 97 97 98 98 99 100 100 100 a a a a a a a a a a a a a 102 103 104 107 108 110 112 103 104 107 109 111 112 a a a a a a a a a a a a a 0.019818 0.415129 0.029267 0.118724 0.010890 0.014667 0.037326 0.083435 0.015497 0.020476 0.016483 0.013977 0.063175 0.14077773 -0.64430476 0.17107602 -0.34456311 -0.10435677 0.12110649 -0.19319863 0.28885105 0.12448787 0.14309566 -0.12838600 0.11822552 -0.25134696 24 0.170474 96 96 97 98 99 99 99 99 100 100 100 100 100 a a a a a a a a a a a a a 101 104 103 103 103 104 107 112 107 109 111 112 113 a a a a a a a a a a a a a 0.047137 0.017529 0.163229 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