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 35 36 37 38 39 40 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 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 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:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.4,18.4,23.1,24.1,25.1,26.1/rA:41nS1S1ClN4N4O1O1CC3C3C3C3C3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHHH/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;s24;s21;s19;s18;s5;s4;/rC:3.6108,-1.7643,-4.1824;-5.6022,.4801,-1.3634;1.8927,.721,5.6284;.3447,-3.8768,-1.0521;-1.0507,1.4755,.4105;1.1825,.8286,-.833;-2.208,-3.0004,-.829;-.2134,-1.4298,.4149;2.1839,-.1495,3.0931;1.6991,-.6267,1.8856;1.2956,.1197,4.1189;.3393,-.8307,1.6947;-.064,-.0916,3.9605;-.5322,-.573,2.7501;-1.5293,-.8652,-.0592;-2.459,-1.8094,-.639;-1.9231,.4237,-.0348;-3.6865,-1.3163,-.9959;-3.1486,.8276,-.4414;-4.0982,-.0239,-.916;1.8601,-2.7282,-2.45;2.5496,-1.6545,-2.9276;1.0113,-2.649,-1.403;2.2695,-.4923,-2.2813;.7542,-1.5051,-.7352;1.3846,-.3134,-1.2495;.4705,-4.6091,-1.7571;-.6928,-3.67,-.9445;-.0764,1.2841,.0081;-1.3594,2.3969,.0845;-.4626,-2.4543,.7019;3.2462,.0089,3.2296;2.4111,-.8477,1.0998;-.7511,.1094,4.7726;-1.5968,-.7498,2.6355;2.7276,.3441,-2.6283;2.0121,-3.6157,-2.9188;-3.4022,1.8092,-.3867;-4.3476,-1.9857,-1.3751;-.9881,1.5079,1.436;.6984,-4.2434,-.1592; 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 4546 RIJ-COSX (HFX calculated with COS-X)) on IntName 3a-f-cation_water__TDDFT HFTyp RHF Charge 2 Mult 1 NEL 210 Dim 745 ENuc 2848.8860126930 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 3.490e-07 Time for diagonalization 0.072 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.075 sec Total time needed 0.150 sec PBE0 aug-cc-pVDZ AutoAux D4 VeryTightSCF pal nproc 12 end %basis PCDTrimAuxJ Coulomb PCDTrimAuxJK Coulomb PCDTrimAuxC Coulomb PCDThresh -1 end 2 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:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.4,18.4,23.1,24.1,25.1,26.1/rA:41nS1S1ClN4N4O1O1CC3C3C3C3C3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHHH/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;s24;s21;s19;s18;s5;s4;/rC:3.6108,-1.7643,-4.1824;-5.6022,.4801,-1.3634;1.8927,.721,5.6284;.3447,-3.8768,-1.0521;-1.0507,1.4755,.4105;1.1825,.8286,-.833;-2.208,-3.0004,-.829;-.2134,-1.4298,.4149;2.1839,-.1495,3.0931;1.6991,-.6267,1.8856;1.2956,.1197,4.1189;.3393,-.8307,1.6947;-.064,-.0916,3.9605;-.5322,-.573,2.7501;-1.5293,-.8652,-.0592;-2.459,-1.8094,-.639;-1.9231,.4237,-.0348;-3.6865,-1.3163,-.9959;-3.1486,.8276,-.4414;-4.0982,-.0239,-.916;1.8601,-2.7282,-2.45;2.5496,-1.6545,-2.9276;1.0113,-2.649,-1.403;2.2695,-.4923,-2.2813;.7542,-1.5051,-.7352;1.3846,-.3134,-1.2495;.4705,-4.6091,-1.7571;-.6928,-3.67,-.9445;-.0764,1.2841,.0081;-1.3594,2.3969,.0845;-.4626,-2.4543,.7019;3.2462,.0089,3.2296;2.4111,-.8477,1.0998;-.7511,.1094,4.7726;-1.5968,-.7498,2.6355;2.7276,.3441,-2.6283;2.0121,-3.6157,-2.9188;-3.4022,1.8092,-.3867;-4.3476,-1.9857,-1.3751;-.9881,1.5079,1.436;.6984,-4.2434,-.1592; 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 2123 GEPOL Volume 2877.7009 GEPOL Surface-area 1460.3961 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -2314.52210653 2848.88601269 -5163.40811923 -8786.52846290 3623.12034367 -0.39458335 -4621.27242744 2306.75032091 2.00336915 105.000113361468 105.000113361468 210.000226722937 -161.885769153654 -7.443799789656 -169.329568943310 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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29.9294 30.1045 30.2221 30.2918 30.4219 30.4986 30.6505 30.7121 31.0901 31.1223 31.3560 31.5598 31.6300 31.6892 31.8096 31.9408 32.0994 32.1926 32.3496 32.7088 32.9567 33.0540 33.3094 33.3405 33.4518 33.6344 33.7906 33.8754 33.9326 34.0632 34.3327 34.4241 34.7253 34.8454 35.0371 35.1826 35.5399 35.7317 35.8129 35.9255 36.1361 36.2799 36.5639 36.6572 36.7438 37.2344 37.3826 37.5397 37.6140 38.0333 38.0725 38.2705 38.5063 38.6159 38.6529 39.1253 39.3666 39.3958 39.6766 39.9316 39.9544 40.0634 40.1666 40.5139 40.5957 40.6739 41.0497 41.1199 41.3490 41.5006 41.7331 41.7932 41.9778 42.1245 42.3018 42.4414 42.5722 42.6718 42.8797 42.8992 43.1998 43.3176 43.4534 43.6541 43.7748 43.8746 43.9906 44.3371 44.4849 44.7647 44.8598 44.9852 45.4399 45.7429 45.8652 45.9229 46.1087 46.1987 46.4267 46.4839 46.7535 46.9044 47.1153 47.2051 47.4787 47.6365 47.7305 47.9530 48.0737 48.2608 48.3006 48.7471 48.8563 49.0608 49.0990 49.4174 49.5284 49.5725 49.6568 49.9052 50.0896 50.2930 50.5315 50.7942 51.0733 51.1421 51.5624 51.8271 51.9876 52.1691 52.2658 52.5067 52.6358 52.9514 52.9848 53.2623 53.4977 53.7661 53.9460 54.1477 54.2370 54.4199 54.7106 54.8418 55.0293 55.1233 55.3124 55.5543 55.6113 55.7588 55.9827 56.2631 56.7254 56.7547 56.9369 57.0192 57.0767 57.3781 57.4671 57.5442 57.8274 57.9625 58.0555 58.1255 58.4306 58.6197 58.7420 58.9354 59.1786 59.4044 59.7204 59.9002 60.1420 60.3677 60.6019 60.6823 60.8674 61.0366 61.0771 61.4634 62.0120 62.0847 62.2312 62.4529 62.6252 62.9102 63.0087 63.2078 63.5724 63.6320 63.7842 64.2781 64.5300 64.7864 64.9519 65.0461 65.4822 65.7340 65.9589 66.3548 66.4852 66.5842 66.8861 67.1752 67.2441 67.4110 67.4760 67.6997 67.8437 68.0489 68.2886 68.6356 68.7602 68.8543 69.2494 69.3147 69.5507 69.7094 70.3944 70.5835 70.7200 71.0893 71.2379 71.7029 71.9485 72.1499 72.3190 72.6461 72.8661 73.0367 73.5707 74.0066 74.2320 74.5098 74.9167 75.5172 75.6452 76.3183 77.0957 77.2528 78.5555 79.0460 79.5492 79.9211 80.6818 81.1059 81.5725 81.9396 82.3439 82.7780 83.3177 83.9722 84.5207 84.6864 84.9034 85.7681 86.3479 87.3164 87.8897 88.4390 89.1994 89.5533 90.9134 91.0453 92.8954 93.6548 94.0099 94.0411 94.4066 95.0688 95.5461 96.2091 96.8293 97.5468 98.1463 98.5422 99.8568 100.5750 101.5171 101.9944 104.0134 104.8759 105.7678 107.5474 109.7530 110.6228 122.2786 127.8705 134.6514 140.3583 2.0000000 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 39 40 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 H H H H H H -0.221601 -0.229007 -0.322169 -0.646320 -0.641841 -1.047880 -1.007182 1.197040 0.072824 0.972810 0.035116 1.509406 0.038321 0.956581 1.366072 0.818229 0.460363 -0.565921 -0.363134 0.443397 -0.493030 0.397747 1.409748 -0.387280 0.247577 0.095137 0.293687 0.259260 0.252522 0.299230 -0.473593 -0.706367 -1.023621 -0.711236 -1.077404 0.032442 0.016772 -0.013382 0.058483 0.368593 0.329611 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 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 H H H H H H 0.562739 0.556907 0.591381 0.539647 0.532136 0.167276 0.154301 -0.059345 0.003034 0.065355 -0.577246 -0.138554 0.002801 0.056227 -0.000406 -0.256422 -0.067927 0.183488 0.185213 -0.692389 0.187738 -0.690962 -0.057387 0.186387 -0.006643 -0.262733 0.118725 -0.035833 -0.053570 0.119188 0.065052 0.019557 0.028804 0.020427 0.043410 0.065262 0.075557 0.074184 0.064547 0.098210 0.131864 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 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 H H H H H H 16.2216 16.2290 17.3222 7.6463 7.6418 9.0479 9.0072 4.8030 5.9272 5.0272 5.9649 4.4906 5.9617 5.0434 4.6339 5.1818 5.5396 7.5659 7.3631 5.5566 7.4930 5.6023 4.5903 7.3873 5.7524 5.9049 0.7063 0.7407 0.7475 0.7008 1.4736 1.7064 2.0236 1.7112 2.0774 0.9676 0.9832 1.0134 0.9415 0.6314 0.6704 16.0000 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2.4040 0.2755 -1.5509 0.2410 0.1082 -0.3130 -0.2092 0.6248 -0.1888 0.3905 -2.3461 -0.1017 1.3151 1.0399 -0.8204 0.2787 -0.2164 0.5348 -0.4423 0.5384 -0.5568 -2.5247 1.3955 -0.2129 -0.2561 -0.2296 0.4152 2.0268 1.2385 1.9713 -0.4641 -0.1430 0.6196 0.2431 0.1880 -0.5309 1.0445 0.3659 0.1028 -0.1063 -0.2735 0.1397 0.3189 -2.3920 -1.1926 -1.1931 0.4273 0.1842 0.3947 0.5575 -0.3350 0.1327 0.3415 -0.4376 0.1839 0.1774 0.2036 -0.5279 0.3911 -0.2155 0.1216 -0.1084 -0.2428 -0.2534 0.4737 0.1405 0.1439 -0.5462 0.3532 -0.3198 -0.3750 0.8759 1.1466 0.9430 1.2015 -0.1126 0.9851 0.4138 0.3376 1.2101 -0.2258 0.9097 0.1489 -0.1527 -0.1197 -3.8255 -1.1855 -0.6122 -0.3406 -0.1927 -0.1001 -0.3495 -0.4898 -0.2712 1.2058 1.1382 1.1107 0.4306 0.6654 0.1951 0.1700 0.2212 0.3017 0.1243 0.6099 -0.1932 0.1191 0 21 1 16 1 19 2 8 2 9 2 10 2 12 2 13 3 7 3 14 3 15 3 22 3 24 3 25 3 26 3 27 3 40 4 5 4 14 4 15 4 16 4 18 4 25 4 28 4 29 4 39 5 7 5 11 5 14 5 16 5 22 5 23 5 24 5 25 6 14 6 15 6 24 7 8 7 9 7 11 7 12 7 13 7 14 7 15 7 16 7 22 7 23 7 24 7 25 7 26 7 27 7 28 7 30 7 32 7 34 8 9 8 10 8 11 8 12 8 13 8 16 8 22 8 24 8 25 8 31 8 32 8 33 8 34 9 10 9 11 9 12 9 13 9 14 9 15 9 16 9 22 9 24 9 25 9 31 9 32 9 34 10 11 10 12 10 13 10 14 10 16 10 31 10 32 10 33 10 34 11 12 11 13 11 14 11 24 11 25 11 30 11 32 11 34 12 13 12 14 12 15 12 16 12 24 12 32 12 33 12 34 13 14 13 15 13 16 13 24 13 25 13 33 13 34 14 15 14 16 14 17 14 18 14 22 14 24 14 25 14 28 14 30 14 34 14 37 14 38 14 39 15 16 15 17 15 19 15 24 15 30 15 34 15 38 16 18 16 24 16 25 16 28 16 34 16 37 16 39 17 19 17 38 18 19 18 37 19 38 20 21 20 22 20 24 20 36 21 22 21 23 21 24 21 25 21 36 22 24 22 25 22 27 22 30 22 32 22 35 22 36 22 40 23 24 23 25 23 35 24 25 24 27 24 30 24 34 24 35 24 36 24 40 25 30 25 32 25 35 27 30 SINGLET 1 0.136646 101 101 101 102 102 102 102 103 103 a a a a a a a a a 105 107 108 105 106 107 108 105 107 a a a a a a a a a 0.050084 0.022131 0.010521 0.422136 0.055658 0.166611 0.105018 0.110688 0.026991 0.22379407 0.14876413 0.10257088 0.64972029 -0.23592015 0.40817991 0.32406528 0.33269868 0.16428901 2 0.137266 102 102 102 103 103 103 103 a a a a a a a 105 107 108 105 106 107 108 a a a a a a a 0.108058 0.016496 0.015027 0.427645 0.112913 0.027347 0.275956 -0.32872237 -0.12843732 0.12258582 0.65394591 0.33602519 0.16536942 -0.52531533 3 0.147690 100 101 102 104 104 a a a a a 106 106 105 105 107 a a a a a 0.027325 0.024425 0.011275 0.873840 0.019085 -0.16530173 -0.15628385 -0.10618310 0.93479421 -0.13814917 4 0.152011 100 101 101 101 102 102 102 103 104 104 a a a a a a a a a a 107 105 106 107 105 106 107 105 106 108 a a a a a a a a a a 0.010693 0.565290 0.020518 0.024360 0.069755 0.014063 0.016499 0.017863 0.200683 0.010268 -0.10340831 0.75185784 -0.14324110 -0.15607819 -0.26411172 0.11858732 0.12844842 -0.13365142 -0.44797621 -0.10133175 5 0.153922 100 101 101 102 102 102 102 103 103 104 a a a a a a a a a a 105 105 107 105 106 107 108 105 107 106 a a a a a a a a a a 0.066313 0.024359 0.028252 0.100442 0.086243 0.196614 0.036737 0.017888 0.029456 0.359702 -0.25751291 0.15607324 0.16808215 -0.31692574 0.29367170 0.44341202 0.19167005 -0.13374767 0.17162765 0.59975168 6 0.155186 100 101 101 102 102 102 103 103 103 103 104 a a a a a a a a a a a 105 105 107 105 106 107 105 106 107 108 106 a a a a a a a a a a a 0.049824 0.124556 0.012743 0.028788 0.050970 0.178266 0.021049 0.181721 0.015829 0.156235 0.138359 0.22321241 -0.35292472 0.11288358 -0.16966991 0.22576496 0.42221583 0.14508265 0.42628714 -0.12581496 0.39526573 -0.37196685 7 0.155509 100 101 101 101 102 102 102 103 103 103 103 104 a a a a a a a a a a a a 105 105 106 107 106 107 108 105 106 107 108 106 a a a a a a a a a a a a 0.027423 0.100854 0.012395 0.010819 0.109716 0.015311 0.064556 0.062510 0.143872 0.164190 0.192021 0.077409 -0.16560015 0.31757510 -0.11133289 -0.10401526 -0.33123364 -0.12373741 -0.25407852 0.25002055 0.37930409 -0.40520341 0.43820199 0.27822476 8 0.160571 100 101 102 102 104 104 a a a a a a 105 106 105 106 105 106 a a a a a a 0.196173 0.562046 0.022170 0.076444 0.026533 0.056791 0.44291471 -0.74969758 0.14889588 0.27648535 -0.16288954 0.23830794 9 0.163574 100 101 101 102 104 a a a a a 105 105 106 106 106 a a a a a 0.558214 0.033631 0.213778 0.015585 0.117781 -0.74713730 -0.18338674 -0.46236121 0.12483990 -0.34319308 10 0.166254 102 102 103 103 103 103 a a a a a a 105 106 105 106 107 108 a a a a a a 0.046289 0.048490 0.305550 0.489385 0.018278 0.068552 -0.21514809 0.22020351 0.55276559 -0.69956023 -0.13519603 0.26182349 11 0.167948 100 100 101 101 102 102 102 102 103 103 104 104 a a a a a a a a a a a a 105 106 105 106 105 106 107 108 105 106 105 107 a a a a a a a a a a a a 0.023695 0.255727 0.038325 0.037637 0.093585 0.376277 0.050444 0.010161 0.017034 0.017722 0.024380 0.022223 -0.15393039 0.50569495 0.19576854 0.19400356 0.30591608 0.61341421 -0.22459655 -0.10080274 0.13051284 0.13312349 0.15614177 0.14907454 12 0.168969 100 101 102 102 103 104 104 a a a a a a a 106 106 105 106 106 105 107 a a a a a a a 0.515912 0.077793 0.081728 0.149840 0.016701 0.013879 0.087003 -0.71827014 0.27891395 0.28588029 0.38709137 0.12923271 -0.11781116 -0.29496330 13 0.175590 99 100 104 a a a 105 106 107 a a a 0.020269 0.137849 0.775657 -0.14236844 0.37128032 -0.88071396 14 0.176919 99 104 a a 105 107 a a 0.956844 0.011914 -0.97818427 0.10914972 15 0.179887 100 101 101 102 103 104 a a a a a a 106 107 108 107 107 108 a a a a a a 0.014075 0.470384 0.020982 0.032441 0.013499 0.389352 0.11863673 -0.68584533 -0.14485229 0.18011384 0.11618460 0.62398089 16 0.182560 100 101 101 101 102 102 103 104 104 a a a a a a a a a 107 105 107 108 107 108 107 107 108 a a a a a a a a a 0.036013 0.015072 0.267490 0.120255 0.057251 0.026286 0.012268 0.016780 0.364960 0.18976972 -0.12276824 -0.51719458 0.34677748 0.23927156 -0.16212963 0.11075945 -0.12953869 -0.60411922 17 0.185658 99 100 101 102 103 103 104 a a a a a a a 106 107 108 107 107 108 108 a a a a a a a 0.018747 0.015798 0.157886 0.060435 0.476972 0.209146 0.040731 -0.13692007 -0.12568865 0.39734879 0.24583484 -0.69063127 -0.45732447 0.20181978 18 0.185891 99 100 101 101 102 102 103 103 104 a a a a a a a a a 106 107 107 108 107 108 107 108 108 a a a a a a a a a 0.131895 0.014112 0.011246 0.383443 0.019609 0.142047 0.181034 0.017097 0.071135 0.36317404 0.11879271 -0.10604739 -0.61922786 0.14003132 0.37689142 -0.42548104 -0.13075625 -0.26671129 19 0.186306 99 101 101 102 104 a a a a a 106 107 108 108 108 a a a a a 0.830079 0.016482 0.083063 0.023911 0.016693 0.91108674 0.12838384 0.28820707 -0.15463065 0.12919963 20 0.188248 100 101 101 102 102 103 a a a a a a 107 107 108 107 108 108 a a a a a a 0.019610 0.050809 0.155016 0.149193 0.536113 0.057465 -0.14003506 -0.22540772 0.39372061 -0.38625556 0.73219717 0.23971819 21 0.189922 99 100 100 100 101 101 101 101 102 104 104 a a a a a a a a a a a 109 105 107 109 107 108 109 110 108 108 109 a a a a a a a a a a a 0.027294 0.025476 0.720890 0.018498 0.017435 0.015706 0.024532 0.011427 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