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 S S N N O O C C C C N N C N C C N C C H H H H H C C C C C C C H H H H H C H H 1 1 2 2 3 3 4 4 4 4 2 2 4 2 4 4 2 4 4 5 5 5 5 5 4 4 4 4 4 4 4 5 5 5 5 5 4 5 5 384.3508999999998 AuxInfo=1/0/N:30,26,29,25,28,31,37,27,7,8,18,10,16,9,19,13,15,4,3,12,14,11,17,6,5,2,1/E:(2,3)(4,5)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.2,22.2,23.2,24.1,25.1,26.1,27.1/rA:39nS1S1NNO1O1CC3C3C3N2N2C3N2C3C3N2C3C3HHHHHC3C3C3C3C3C3C3HHHHHC3HH/rB:;;;;;;s7;s6s8;s4s8;s9;s10;s2s11s12;;s1s14;s3s14;s15;s7s16;s5s17s18;s3;s3;s4;s4;s7;;s25;s25;s27;s28;s26s29;s27;s25;s26;s30;s29;s28;s7s31;s31;s37;/rC:3.8502,-1.4946,-3.945;-5.9361,.0673,-.6837;.1312,-3.5633,-1.4218;-1.232,1.3917,.0502;1.5102,.8391,-.2594;-2.3215,-3.2392,-.0255;-.2321,-1.375,.4373;-1.6549,-.9829,.1026;-2.6464,-2.0132,-.0768;-2.0938,.3349,-.0745;-3.9429,-1.6597,-.293;-3.3688,.6508,-.3343;-4.2491,-.368,-.4072;1.8,-2.4693,-2.565;2.6116,-1.398,-2.6913;.8959,-2.4254,-1.5811;2.5472,-.2951,-1.9471;.7468,-1.3348,-.7217;1.6064,-.2113,-.9657;.1501,-4.1291,-2.2548;-.7864,-3.4724,-.9623;-.2202,1.227,-.05;-1.6032,2.2335,-.3567;-.3286,-2.4411,.7008;-.6168,.2641,5.1129;-.1322,.6771,6.3425;.2067,.156,3.9813;1.5542,.5207,4.1503;2.0367,.9299,5.3816;1.2066,1.0099,6.4966;-.3584,-.3083,2.7257;-1.6669,.0081,5.0048;-.8066,.7421,7.1928;1.5935,1.3339,7.4572;3.0841,1.2077,5.4745;2.2121,.5013,3.2884;.3413,-.7666,1.6793;-1.4436,-.2974,2.6487;1.4262,-.8019,1.7342; 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 4507 RIJ-COSX (HFX calculated with COS-X)) on IntName 3m-f-anion__TDDFT HFTyp RHF Charge -4 Mult 1 NEL 208 Dim 737 ENuc 2591.7947056325 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 7.005e-07 Time for diagonalization 0.083 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.047 sec Total time needed 0.134 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 %tddft nroots 200 maxdim 100 DoNTO true NTOStates 1,2,3,4,5,6,7,8,9,10 384.3508999999998 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43.3285 43.5081 43.7177 43.7410 43.9568 44.1904 44.2811 44.4638 44.7058 44.8698 45.0271 45.0898 45.3000 45.5037 45.6042 45.7565 45.8549 46.1458 46.1874 46.5153 46.5837 46.7955 47.0544 47.2002 47.2076 47.2971 47.6459 47.7692 47.9254 48.1455 48.3449 48.3850 48.5795 48.7516 48.8273 48.9656 49.2681 49.3619 49.4628 49.6407 49.8437 50.0468 50.1922 50.3195 50.5374 50.7319 50.9075 51.1126 51.1821 51.3267 51.5769 51.7878 51.9843 52.0369 52.3240 52.4107 52.6502 52.7446 52.8371 53.1953 53.2487 53.4222 53.5707 53.7514 53.9963 54.0602 54.1487 54.3458 54.6012 54.6420 54.8738 54.9747 55.0961 55.1799 55.5061 55.6276 55.7401 55.9212 56.0389 56.2513 56.3687 56.5450 56.5682 56.7803 56.8720 57.0173 57.2421 57.2522 57.4625 57.6885 57.8806 58.0968 58.2417 58.3388 58.4096 58.6868 58.7855 58.9076 59.1156 59.2150 59.3076 59.6171 59.9647 60.0450 60.1486 60.2723 60.4149 60.9267 61.0633 61.3090 61.5265 61.7095 61.8264 62.0627 62.1542 62.3163 62.6493 62.8207 62.9679 63.0152 63.3118 63.6291 63.7617 63.9775 64.1708 64.2522 64.3649 64.6410 64.7768 64.8417 65.0847 65.3217 65.4786 65.6788 65.8034 65.9576 66.0944 66.4748 66.5737 66.7641 66.8864 66.9178 67.1965 67.4248 67.6828 67.8513 67.9732 68.2947 68.3588 68.5339 68.7423 68.8771 69.4809 69.8124 69.9270 70.0878 70.3550 70.8870 70.9930 71.1200 71.4401 71.6890 71.7587 72.0807 72.1804 72.5682 72.7182 72.8818 73.1329 73.2580 73.5606 73.6532 74.1095 74.5069 74.7407 74.8864 74.9229 75.1811 75.7506 76.1216 76.4990 76.7592 77.0455 77.2977 77.3902 77.4880 77.6498 77.8053 78.0849 78.3596 78.4945 78.6577 78.8936 79.3019 79.4035 79.4231 79.5793 79.7247 79.9237 80.6005 80.9820 81.1229 81.2545 81.4559 81.7360 82.0358 82.1917 82.4010 83.0061 83.3202 83.9471 84.1607 84.7661 85.5888 85.7444 85.9604 86.1860 86.6427 86.7972 87.1777 87.2639 87.7208 88.3192 88.8630 89.1756 90.2877 90.8631 91.7038 92.0235 92.3326 92.5500 92.8374 93.2051 93.8664 94.3635 94.5601 95.5186 95.7564 96.8586 97.7638 98.2003 98.8929 99.8770 100.2720 100.4270 101.8647 103.4975 104.5909 105.3944 105.8886 106.6234 107.0598 107.3288 107.6855 109.0422 110.2116 110.8936 111.1000 111.9657 113.0174 115.6006 116.1107 116.5286 117.1605 121.2687 125.1616 129.7297 132.0531 141.6923 -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 38 S S N N O O C C C C N N C N C C N C C H H H H H C C C C C C C H H H H H C H H -0.699449 -0.676189 -0.110955 -0.162859 -1.061840 -1.030255 0.396143 0.543375 0.652140 0.133174 -0.597830 -0.541799 -0.060099 -0.589603 0.022456 -0.173909 -0.634644 1.297121 0.867105 -0.073897 -0.093731 -0.023078 -0.101644 -0.433496 1.683095 -0.260492 2.247661 1.848266 -0.703061 0.802298 1.180892 -0.834182 -1.309171 -2.868031 -0.906251 -0.830906 1.374803 -1.117306 -1.153854 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 S S N N O O C C C C N N C N C C N C C H H H H H C C C C C C C H H H H H C H H 0.055775 0.068445 0.275656 0.290480 0.018748 -0.002374 -0.153826 -0.059149 -0.461321 -0.334766 -0.007671 0.001962 -0.862154 -0.003221 -0.861399 -0.334387 -0.004362 -0.058929 -0.463650 -0.056599 -0.139873 -0.131591 -0.050514 0.024984 0.020013 -0.052525 -0.185636 0.040791 -0.039197 -0.074451 0.027330 0.004998 -0.126931 -0.382230 -0.055232 0.007519 0.043439 0.011726 0.010124 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 S S N N O O C C C C N N C N C C N C C H H H H H C C C C C C C H H H H H C H H 16.6994 16.6762 7.1110 7.1629 9.0618 9.0303 5.6039 5.4566 5.3479 5.8668 7.5978 7.5418 6.0601 7.5896 5.9775 6.1739 7.6346 4.7029 5.1329 1.0739 1.0937 1.0231 1.1016 1.4335 4.3169 6.2605 3.7523 4.1517 6.7031 5.1977 4.8191 1.8342 2.3092 3.8680 1.9063 1.8309 4.6252 2.1173 2.1539 16.0000 16.0000 7.0000 7.0000 8.0000 8.0000 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 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 -0.6994 -0.6762 -0.1110 -0.1629 -1.0618 -1.0303 0.3961 0.5434 0.6521 0.1332 -0.5978 -0.5418 -0.0601 -0.5896 0.0225 -0.1739 -0.6346 1.2971 0.8671 -0.0739 -0.0937 -0.0231 -0.1016 -0.4335 1.6831 -0.2605 2.2477 1.8483 -0.7031 0.8023 1.1809 -0.8342 -1.3092 -2.8680 -0.9063 -0.8309 1.3748 -1.1173 -1.1539 1.1536 1.1958 2.7670 2.8589 1.3790 1.2502 4.4556 3.7068 0.9203 1.0358 2.0758 2.1010 3.1629 2.1911 3.0628 0.2005 2.0690 0.9786 0.9573 0.9555 1.0937 0.9252 0.9490 0.6993 -2.1064 3.4725 0.3638 -2.0488 4.0026 2.4601 2.0241 -0.0206 1.2459 -0.3571 0.7863 -0.1445 3.7712 -0.4405 -0.6300 1.1536 1.1958 2.7670 2.8589 1.3790 1.2502 4.4556 3.7068 0.9203 1.0358 2.0758 2.1010 3.1629 2.1911 3.0628 0.2005 2.0690 0.9786 0.9573 0.9555 1.0937 0.9252 0.9490 0.6993 -2.1064 3.4725 0.3638 -2.0488 4.0026 2.4601 2.0241 -0.0206 1.2459 -0.3571 0.7863 -0.1445 3.7712 -0.4405 -0.6300 -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 0.0000 -0.1337 -0.1380 1.1387 -0.1677 -0.1680 -0.1360 -0.1837 0.1348 0.5324 -0.1224 -0.1679 1.1676 -0.2738 -0.1447 -0.2100 0.1107 0.1814 0.5581 0.1879 -0.1229 1.0982 -0.2803 0.9822 1.0601 0.1376 0.8638 -0.1757 -0.1423 1.0612 1.0248 0.1823 -0.1524 -0.2163 0.1239 0.5362 -0.1679 0.1599 -0.1585 0.9781 0.1735 -0.1069 -0.1982 -0.1478 1.1292 -0.1364 0.1768 0.1128 1.2747 -0.5322 -0.9893 1.3284 -0.3509 0.4314 0.7436 -0.2756 0.3998 0.2375 -0.4391 0.1470 0.6417 0.1232 -0.2961 -0.5663 -0.1345 0.1082 1.4493 -0.4797 0.7233 -0.1974 0.5209 0.2499 0.2621 0.4384 0.3825 0.5067 -0.3234 -0.2379 0.1061 0.1674 0.6870 -0.2131 0.3350 0.1250 0.5489 -0.5077 0.1049 -0.1301 -0.1462 -0.1441 0.1758 -0.1736 0.8336 -0.1264 0.2103 -0.2677 -0.1008 0.1490 0.2774 -0.1029 0.1571 1.2096 1.1931 0.1108 1.2606 0.7808 0.1778 0.1569 0.1170 -0.4581 1.2091 0.1554 -0.1744 -0.1597 -0.8878 -0.1563 0.1024 0.4893 0.5131 -0.1497 -0.1535 -0.2287 0.1586 -0.3331 -0.2526 0.1232 0.4851 -0.2541 0.1282 -0.1237 -0.1804 0.5028 -0.1746 0.1453 -0.1065 -0.1507 0.1568 1.6106 1.6687 -0.2976 -0.2595 -0.1689 -1.5577 -0.6088 -2.0542 -0.1711 0.5804 -0.2126 -1.6628 0.4343 1.7816 1.0005 0.6059 0.3980 -0.1234 -0.3580 2.2301 -1.9187 0.5910 1.9347 0.5180 -0.4410 -1.4613 -0.1633 0.3538 -1.3152 0.7281 -0.2627 1.2809 -0.5746 -1.3671 -0.5046 -1.8440 0.4514 -0.9045 0.9620 -0.1996 1.7810 0.8156 0.1214 1.1404 0.9070 -0.2469 -1.1902 0.4912 -0.3427 -0.2309 2.7459 -2.6111 1.4148 -0.1352 0.1148 1.5301 0.1287 0.4985 -0.1019 0.1654 -0.1189 0.1605 -0.1081 1.9595 -2.7117 0.3060 0 6 0 13 0 14 0 16 0 24 0 26 0 27 0 32 0 33 1 10 1 11 1 12 1 24 1 26 1 27 1 28 1 32 1 33 2 6 2 13 2 15 2 17 2 19 2 20 3 6 3 9 3 11 3 17 3 21 3 22 3 26 3 30 3 36 3 37 4 6 4 7 4 9 4 16 4 18 4 21 4 26 4 36 5 6 5 8 5 10 5 20 5 33 6 7 6 9 6 15 6 17 6 18 6 21 6 24 6 25 6 26 6 27 6 28 6 29 6 30 6 31 6 32 6 33 6 34 6 35 6 36 6 37 6 38 7 8 7 10 7 11 7 12 7 15 7 17 7 23 7 24 7 27 7 28 7 32 7 33 7 36 7 37 7 38 8 10 8 12 8 17 8 24 8 27 8 30 8 33 9 10 9 11 9 12 9 17 9 21 9 27 9 33 9 36 9 37 10 11 10 12 11 12 11 33 13 14 13 15 13 16 13 17 13 33 14 15 14 16 14 17 14 18 15 16 15 17 15 23 15 30 16 17 16 18 17 18 17 20 17 21 17 23 17 26 17 27 17 32 17 33 17 36 17 37 17 38 18 30 18 36 18 38 20 23 21 22 21 30 23 36 24 25 24 26 24 27 24 28 24 29 24 30 24 31 24 33 24 35 24 36 24 37 25 26 25 28 25 29 25 30 25 31 25 33 25 34 25 36 26 27 26 28 26 29 26 30 26 31 26 32 26 33 26 34 26 35 26 36 26 37 26 38 27 28 27 29 27 30 27 32 27 33 27 34 27 35 27 36 27 37 28 29 28 30 28 32 28 33 28 35 28 36 29 33 29 36 30 31 30 35 30 36 30 37 30 38 31 33 31 36 32 33 32 34 33 34 33 35 33 36 34 36 35 36 35 38 36 37 36 38 37 38 SINGLET 1 0.012402 101 102 a a 104 104 a a 0.841365 0.155421 0.91725948 0.39423455 2 0.013858 100 102 a a 104 104 a a 0.980086 0.013931 -0.98999283 -0.11802883 3 0.017560 103 a 105 a 0.988143 -0.99405401 4 0.028280 103 103 a a 104 106 a a 0.069026 0.917242 -0.26272763 -0.95772773 5 0.034629 94 95 100 101 102 a a a a a 104 104 104 104 104 a a a a a 0.011009 0.011834 0.016918 0.140008 0.760685 0.10492188 0.10878609 -0.13007047 -0.37417600 0.87217246 6 0.038409 102 a 105 a 0.988236 -0.99410055 7 0.039317 101 a 105 a 0.992672 -0.99632922 8 0.041018 100 a 105 a 0.991410 -0.99569580 9 0.041451 96 98 a a 104 104 a a 0.019612 0.951097 0.14004349 0.97524221 10 0.043039 94 96 97 99 103 a a a a a 104 104 104 104 104 a a a a a 0.012945 0.015581 0.081491 0.839639 0.013112 -0.11377526 -0.12482416 0.28546692 0.91631801 -0.11450589 11 0.049752 94 95 96 97 99 103 a a a a a a 104 104 104 104 104 104 a a a a a a 0.010546 0.031333 0.167841 0.708634 0.024970 0.035387 -0.10269422 0.17701202 -0.40968449 -0.84180385 0.15801762 -0.18811491 12 0.050363 96 99 103 103 103 a a a a a 104 104 104 106 108 a a a a a 0.049283 0.011678 0.755572 0.065818 0.010745 0.22199798 -0.10806296 -0.86923645 0.25655079 0.10365797 13 0.053597 95 96 a a 104 104 a a 0.780713 0.182120 0.88357945 0.42675567 14 0.054915 99 101 102 a a a 105 106 106 a a a 0.013114 0.057774 0.920449 -0.11451793 0.24036126 -0.95940053 15 0.055918 94 95 96 97 98 99 a a a a a a 104 104 104 104 104 104 a a a a a a 0.104167 0.133174 0.461596 0.175119 0.011727 0.076128 0.32274927 -0.36493025 0.67940869 -0.41847265 -0.10829082 0.27591276 16 0.056549 100 a 106 a 0.981764 0.99084010 17 0.057023 101 102 a a 106 106 a a 0.924742 0.062740 0.96163507 0.25047945 18 0.059285 93 94 95 96 99 102 a a a a a a 104 104 104 104 105 104 a a a a a a 0.286765 0.447285 0.017743 0.041286 0.178134 0.011758 0.53550410 0.66879366 0.13320382 -0.20318944 -0.42205949 -0.10843373 19 0.059502 93 94 96 99 a a a a 104 104 104 105 a a a a 0.082238 0.073512 0.014991 0.797895 -0.28677235 -0.27113031 0.12243633 -0.89324957 20 0.063647 92 93 94 98 103 a a a a a 104 104 104 105 107 a a a a a 0.820868 0.083424 0.040290 0.019259 0.023963 -0.90601760 0.28883238 -0.20072344 -0.13877766 0.15479947 21 0.064002 92 93 103 103 a a a a 104 104 107 108 a a a a 0.055875 0.025152 0.811829 0.082580 -0.23637976 -0.15859531 -0.90101527 -0.28736748 22 0.064470 92 93 94 95 96 98 103 a a a a a a a 104 104 104 104 104 104 107 a a a a a a a 0.090979 0.498204 0.272431 0.012829 0.033199 0.013321 0.057098 0.30162729 0.70583534 -0.52194881 -0.11326608 0.18220506 -0.11541658 -0.23895268 23 0.064987 92 98 a a 104 105 a a 0.019682 0.970659 0.14029157 -0.98522013 24 0.067640 103 103 a a 107 108 a a 0.091411 0.884198 0.30234211 -0.94031809 25 0.074949 103 a 109 a 0.991772 0.99587741 26 0.075551 96 97 98 99 a a a a 105 105 106 106 a a a a 0.020187 0.363974 0.020424 0.585217 -0.14208269 0.60330217 -0.14291375 -0.76499493 27 0.076093 97 99 a a 105 106 a a 0.612994 0.375568 0.78293922 0.61283626 28 0.078814 96 97 99 a a a 105 105 106 a a a 0.943850 0.011467 0.010107 0.97151965 0.10708541 -0.10053456 29 0.079249 102 103 103 a a a 110 110 111 a a a 0.014734 0.928193 0.033742 -0.12138251 -0.96342754 0.18368935 30 0.081168 95 98 a a 105 106 a a 0.955669 0.018311 0.97758335 -0.13531786 31 0.081527 95 98 99 a a a 105 106 106 a a a 0.019326 0.939703 0.015691 0.13901785 0.96938297 -0.12526464 32 0.082922 103 103 103 a a a 110 111 112 a a a 0.034803 0.921307 0.012093 -0.18655579 -0.95984713 0.10996742 33 0.084060 93 94 96 a a a 105 105 105 a a a 0.015527 0.942293 0.010639 0.12460738 0.97071789 -0.10314608 34 0.085687 100 101 101 102 102 103 a a a a a a 107 107 108 107 108 111 a a a a a a 0.013055 0.093627 0.012249 0.732186 0.083967 0.017035 -0.11426016 -0.30598467 -0.11067652 0.85567852 0.28977040 -0.13052000 35 0.087306 101 101 101 102 102 103 a a a a a a 107 108 114 108 114 112 a a a a a a 0.013171 0.366727 0.011095 0.325860 0.013559 0.213438 -0.11476343 0.60557965 0.10533438 0.57084143 0.11644443 0.46199302 36 0.087706 101 101 101 103 a a a a 107 108 114 112 a a a a 0.012185 0.324056 0.010680 0.605739 0.11038756 -0.56925945 -0.10334172 0.77829223 37 0.088464 101 101 102 a a a 107 108 107 a a a 0.814314 0.043658 0.128148 0.90239333 0.20894616 0.35797801 38 0.088729 93 94 a a 105 105 a a 0.957700 0.020586 -0.97862167 0.14347964 39 0.089524 91 100 100 a a a 104 107 108 a a a 0.812655 0.146702 0.020137 -0.90147358 -0.38301727 -0.14190352 40 0.089676 100 101 101 102 102 103 a a a a a a 107 107 108 107 108 112 a a a a a a 0.028379 0.044248 0.173323 0.081865 0.488584 0.119682 0.16846076 -0.21035158 0.41632138 0.28612020 -0.69898806 0.34595044 41 0.089724 91 100 100 101 102 a a a a a 104 107 108 108 108 a a a a a 0.164001 0.663151 0.094999 0.014598 0.036968 -0.40497057 0.81434065 0.30821933 -0.12082263 0.19227142 42 0.091348 100 100 100 100 a a a a 107 108 110 113 a a a a 0.039202 0.109119 0.635930 0.193668 -0.19799383 0.33033130 0.79745210 -0.44007693 43 0.091883 92 97 a a 105 106 a a 0.946798 0.021082 -0.97303554 -0.14519663 44 0.092576 92 95 97 a a a 105 106 106 a a a 0.022421 0.013813 0.945884 -0.14973581 0.11752900 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