Orca 5.0.4 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 3s2p1d 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 C C C C C C C C C O C C O O C C C C C C C H H H H H H H H H H H H 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 264.1907999999999 AuxInfo=1/0/N:2,19,1,3,18,20,6,4,17,21,7,15,5,16,8,11,9,12,13,14,10/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:33nC3C3C3C3C3C3C3C3C3OC3C3O1O1C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s8;s10s11;s9;s12;s11;s15;s16;s17;s18;s19;s16s20;s1;s2;s3;s4;s6;s7;s15;s17;s18;s19;s20;s21;/rC:-5.3483,1.106,.5668;-5.5775,.0182,-.2627;-4.5364,-.4997,-1.0229;-3.2697,.0473,-.9341;-3.0189,1.1308,-.0867;-4.0851,1.6675,.6402;-1.7169,1.7734,.0081;-.4735,1.2656,-.0788;.6583,2.2198,-.1144;1.8084,1.5066,-.3563;.1134,-.0662,-.1618;1.5527,.1535,-.4313;.6713,3.4035,.0078;2.444,-.6027,-.6669;-.5269,-1.2202,.1411;-.1648,-2.6185,.1973;-1.152,-3.4775,.7091;-.939,-4.8383,.8087;.2689,-5.377,.3882;1.2521,-4.5446,-.1307;1.0467,-3.181,-.2293;-6.1586,1.5259,1.1496;-6.5671,-.4164,-.3296;-4.7154,-1.3304,-1.6943;-2.4689,-.348,-1.5459;-3.9105,2.5286,1.2748;-1.739,2.8494,.1645;-1.5621,-1.0674,.4279;-2.097,-3.0558,1.0328;-1.7136,-5.4796,1.2102;.4424,-6.4437,.4606;2.1932,-4.964,-.4644;1.8167,-2.5417,-.6328; 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 1161 RIJ-COSX (HFX calculated with COS-X)) on IntName UV_open_solv HFTyp RHF Charge 0 Mult 1 NEL 144 Dim 819 ENuc 1489.3064992541 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) 5.000e-05 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolG 5.000e-05 TolX 5.000e-05 TolErr 1.000e-06 Smallest eigenvalue 7.369e-06 Time for diagonalization 0.155 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.066 sec Total time needed 0.226 sec 0 1 PBE0 def2-TZVPP CPCM EPSILON 6.97 REFRAC 1.407 maxcore 1000 %TDDFT NROOTS 100 PAL nprocs 8 264.1907999999999 AuxInfo=1/0/N:2,19,1,3,18,20,6,4,17,21,7,15,5,16,8,11,9,12,13,14,10/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:33nC3C3C3C3C3C3C3C3C3OC3C3O1O1C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s8;s10s11;s9;s12;s11;s15;s16;s17;s18;s19;s16s20;s1;s2;s3;s4;s6;s7;s15;s17;s18;s19;s20;s21;/rC:-5.3483,1.106,.5668;-5.5775,.0182,-.2627;-4.5364,-.4997,-1.0229;-3.2697,.0473,-.9341;-3.0189,1.1308,-.0867;-4.0851,1.6675,.6402;-1.7169,1.7734,.0081;-.4735,1.2656,-.0788;.6583,2.2198,-.1144;1.8084,1.5066,-.3563;.1134,-.0662,-.1618;1.5527,.1535,-.4313;.6713,3.4035,.0078;2.444,-.6027,-.6669;-.5269,-1.2202,.1411;-.1648,-2.6185,.1973;-1.152,-3.4775,.7091;-.939,-4.8383,.8087;.2689,-5.377,.3882;1.2521,-4.5446,-.1307;1.0467,-3.181,-.2293;-6.1586,1.5259,1.1496;-6.5671,-.4164,-.3296;-4.7154,-1.3304,-1.6943;-2.4689,-.348,-1.5459;-3.9105,2.5286,1.2748;-1.739,2.8494,.1645;-1.5621,-1.0674,.4279;-2.097,-3.0558,1.0328;-1.7136,-5.4796,1.2102;.4424,-6.4437,.4606;2.1932,-4.964,-.4644;1.8167,-2.5417,-.6328; Epsilon 6.9700 Refrac 1.4070 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM C O H 2.0400 1.8240 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 1762 GEPOL Volume 2184.4351 GEPOL Surface-area 1105.2529 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -918.11099172 1489.30649925 -2407.41749097 -4204.02114632 1796.60365535 -0.01686314 -1832.15848007 914.04748835 2.00444562 72.000038698118 72.000038698118 144.000077396236 -91.611573501421 -4.844509779885 -96.456083281306 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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23.6299 23.6938 23.9670 24.3224 24.3808 24.4455 24.7355 24.8810 25.3110 25.6091 25.8844 26.0457 26.1132 26.3302 26.4778 26.6605 26.6931 26.8344 26.8829 26.9627 27.1172 27.2642 27.3645 27.8162 27.9267 28.1433 28.2881 28.4090 28.8596 29.0374 29.1959 29.2913 29.3648 29.7945 30.2101 30.2616 30.4228 30.5351 30.6887 31.0923 31.2231 31.5148 31.5944 31.9628 32.3864 32.4218 32.6386 32.7377 32.8492 32.9540 33.3098 33.4661 33.7014 33.8191 34.2660 34.3780 34.6093 34.8176 34.9396 35.1849 35.3844 35.5159 35.7369 35.7930 35.9146 36.0928 36.2656 36.5759 36.6851 36.8249 36.9461 37.0965 37.2432 37.3635 37.6351 37.7321 38.0919 38.1990 38.4981 38.6048 38.8255 38.9128 39.1460 39.3611 39.6641 39.9218 40.1198 40.2308 40.4065 40.4869 40.6317 40.8310 40.9096 41.2650 41.3707 41.5028 41.5282 41.7781 42.3034 42.5455 42.9674 43.0648 43.4040 43.5253 43.6163 43.8071 43.8844 44.2691 44.3739 44.6651 44.9561 45.1632 45.5202 45.8746 45.9935 46.3111 46.6855 46.7559 47.1479 47.4286 47.6822 47.7819 48.4449 48.5802 48.7310 48.9426 49.3948 49.5271 49.9292 50.0343 50.2452 50.2998 50.7611 50.9288 51.1797 51.5076 51.7087 52.0226 52.3486 52.7340 52.9540 53.2308 53.4239 53.5464 53.7971 53.9700 54.4454 54.5355 54.8345 54.9836 55.1310 55.1944 55.4012 55.8311 55.8948 56.1847 56.6916 57.0322 57.1424 57.5069 57.7501 58.1033 58.2562 58.4448 59.4517 59.8191 60.1640 60.5883 61.2573 61.7076 61.9319 62.4351 62.5976 62.6541 62.7249 63.1623 63.2576 63.5237 63.6105 64.0018 64.2538 64.7615 65.0112 65.1538 65.2602 65.3691 66.2439 66.5093 66.9498 67.3204 67.5027 67.8691 69.2881 69.3985 69.7625 70.3737 70.5595 70.9818 71.2446 71.7200 71.8840 72.0185 72.3548 72.6099 72.9611 73.0407 73.3550 73.4624 73.5909 73.8012 74.2131 74.4187 74.5819 74.7809 74.9413 75.1080 75.2670 75.3900 75.6066 75.7915 75.9620 76.2423 76.3923 76.6639 76.8959 76.9454 77.1918 77.2717 77.6533 77.7159 77.9210 78.1834 78.4175 78.4987 78.8425 79.1127 79.3212 79.4099 79.6869 79.8864 80.1574 80.2667 80.6901 80.7684 80.9152 80.9312 81.1057 81.4574 81.6606 81.7933 81.8959 81.9357 82.0760 82.2939 82.5126 82.6969 82.7767 82.8506 82.9921 83.1473 83.3124 83.4036 83.4863 83.6160 83.6497 83.8897 84.0805 84.2487 84.5418 84.5958 85.0058 85.1607 85.1993 85.5182 85.6858 85.7627 85.9496 86.0127 86.1048 86.1908 86.3793 86.5509 86.6475 86.8593 87.1084 87.2169 87.4251 87.5445 87.6996 87.7491 88.2508 88.3407 88.5805 88.6506 88.9314 89.1914 89.4186 89.6354 89.6559 89.9703 90.1101 90.1589 90.3519 90.6085 90.7135 90.9125 91.1093 91.2506 91.3851 91.6748 91.7425 91.8375 92.1214 92.2323 92.2772 92.3897 92.5752 92.9023 92.9957 93.0340 93.3194 93.5844 93.7880 94.0921 94.1612 94.3510 94.5450 94.6871 94.8700 94.9510 95.2728 95.4946 95.6632 95.9486 96.1079 96.4697 96.5858 96.7924 96.9020 97.0388 97.3802 97.5538 97.5913 98.1150 98.3619 98.6530 98.7739 98.8703 99.2322 99.3970 100.0836 100.3116 100.5100 100.7130 101.0227 101.3253 101.5587 101.8869 102.0761 102.2537 102.5668 102.6243 102.9773 103.0681 103.1604 103.2286 103.4115 103.5721 103.8351 104.0379 104.3295 104.3963 104.5289 104.5840 104.7053 104.8814 105.1170 105.2394 105.5233 105.7833 105.9327 106.0014 106.4380 106.6617 106.9365 106.9505 107.3161 107.5094 107.7590 108.1273 108.2640 108.3978 108.8144 109.0502 109.0845 109.8178 109.9776 110.3279 110.5620 110.9932 111.1527 111.3261 111.6131 111.9698 112.2845 112.4607 112.6253 113.0451 113.1902 113.5956 113.8330 114.1870 114.4550 114.6620 114.8019 115.1845 115.3321 115.7581 115.9025 116.1525 116.2293 116.3544 116.4604 116.5752 116.5898 116.9850 117.1108 117.3903 117.4491 117.7921 117.8349 118.2530 118.4692 118.8769 119.0999 119.4343 119.7153 119.7551 119.9513 120.3128 121.5334 121.7355 122.0358 122.2077 123.0149 123.3209 123.4321 123.7261 124.0766 124.4522 124.7116 125.1701 125.3810 126.2332 126.6512 126.7932 126.9055 127.0718 127.3640 127.6050 127.8817 128.1445 128.4321 128.5567 128.8168 129.2947 129.4187 129.8473 129.9495 130.2755 130.3354 130.6042 130.8464 131.2561 131.8657 131.9532 132.2977 132.9984 133.6113 133.9769 134.7050 135.1714 135.3750 135.7943 136.1184 136.4587 136.6955 136.8119 137.1826 137.3608 138.6395 139.0257 139.4704 140.2491 140.3182 140.6428 140.8565 141.5386 141.8037 141.8890 142.0506 142.3993 142.7790 142.8916 143.6279 144.1128 144.5280 145.0746 145.4796 145.7761 146.0035 146.4368 146.5596 146.9780 147.0745 147.1612 147.8826 148.3536 149.0907 149.8974 150.1885 150.9294 151.2584 152.4325 153.2118 153.6216 153.7542 154.4233 154.8242 155.1505 155.7276 156.8933 156.9805 157.1616 157.9832 158.7497 158.9185 159.3876 159.9486 161.1989 161.9345 165.9147 166.0770 166.8966 168.2496 169.0399 169.3793 169.5918 170.1733 170.4788 171.7608 173.4291 173.9578 174.2300 177.8338 178.6365 181.3318 182.4377 183.3577 184.0830 184.5397 185.2011 185.4928 185.8857 186.1362 191.3873 193.6530 194.0829 196.4182 198.4802 199.1776 203.4892 618.3079 623.1448 627.0369 630.1706 631.2607 633.7759 633.8585 634.2218 634.7618 634.8561 636.2381 636.4657 636.8845 639.0890 641.6302 649.9601 658.4900 659.5505 1198.2433 1199.6427 1205.3441 0.0000000 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 C C C C C C C C C O C C O O C C C C C C C H H H H H H H H H H H H -0.156890 -0.124828 -0.149015 -0.212982 0.079214 -0.167699 -0.020094 -0.009263 0.301941 -0.176967 -0.133354 0.313869 -0.318108 -0.310241 0.010052 0.048159 -0.129988 -0.175587 -0.109231 -0.140632 -0.197896 0.152302 0.154378 0.154059 0.166012 0.141422 0.128848 0.130812 0.136076 0.151956 0.154658 0.153063 0.155955 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 C C C C C C C C C O C C O O C C C C C C C H H H H H H H H H H H H -0.010879 -0.003109 -0.011430 0.011114 -0.095220 0.017776 0.069361 -0.089257 -0.400651 0.331891 -0.091397 -0.388846 0.126047 0.146391 0.071998 -0.086881 0.022091 -0.013423 0.004273 -0.011374 0.030538 0.028060 0.027473 0.028553 0.034764 0.032383 0.048191 0.048976 0.031438 0.028092 0.028526 0.028285 0.006247 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 C C C C C C C C C O C C O O C C C C C C C H H H H H H H H H H H H 6.1569 6.1248 6.1490 6.2130 5.9208 6.1677 6.0201 6.0093 5.6981 8.1770 6.1334 5.6861 8.3181 8.3102 5.9899 5.9518 6.1300 6.1756 6.1092 6.1406 6.1979 0.8477 0.8456 0.8459 0.8340 0.8586 0.8712 0.8692 0.8639 0.8480 0.8453 0.8469 0.8440 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 6.0000 6.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1569 -0.1248 -0.1490 -0.2130 0.0792 -0.1677 -0.0201 -0.0093 0.3019 -0.1770 -0.1334 0.3139 -0.3181 -0.3102 0.0101 0.0482 -0.1300 -0.1756 -0.1092 -0.1406 -0.1979 0.1523 0.1544 0.1541 0.1660 0.1414 0.1288 0.1308 0.1361 0.1520 0.1547 0.1531 0.1560 3.9735 3.9643 3.9715 3.9757 3.6541 3.9879 3.7606 3.5859 4.3048 2.1917 3.6201 4.2734 2.1988 2.1795 3.6505 3.7476 3.9314 3.9801 3.9590 3.9641 3.9317 0.9937 0.9914 0.9937 0.9931 1.0046 1.0203 1.0056 1.0080 0.9948 0.9912 0.9943 1.0444 3.9735 3.9643 3.9715 3.9757 3.6541 3.9879 3.7606 3.5859 4.3048 2.1917 3.6201 4.2734 2.1988 2.1795 3.6505 3.7476 3.9314 3.9801 3.9590 3.9641 3.9317 0.9937 0.9914 0.9937 0.9931 1.0046 1.0203 1.0056 1.0080 0.9948 0.9912 0.9943 1.0444 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 1.4298 1.4657 0.9645 1.4145 0.9612 1.4870 0.9635 1.3120 0.9595 1.3447 0.9891 0.9740 1.6040 0.9736 1.0151 1.0468 1.0792 2.1148 1.0940 1.0448 1.4987 2.0663 1.0676 0.9880 1.3099 1.3322 1.4662 0.9725 1.4225 0.9667 1.4138 0.9607 1.4852 0.9637 0.9446 0 1 0 5 0 21 1 2 1 22 2 3 2 23 3 4 3 24 4 5 4 6 5 25 6 7 6 26 7 8 7 10 8 9 8 12 9 11 10 11 10 14 11 13 14 15 14 27 15 16 15 20 16 17 16 28 17 18 17 29 18 19 18 30 19 20 19 31 20 32 SINGLET 1 0.116310 71 a 72 a 0.963045 0.98134881 2 0.145734 68 70 71 a a a 72 72 73 a a a 0.266689 0.012257 0.679205 0.51641924 -0.11071078 0.82413893 3 0.148645 69 70 71 a a a 72 72 74 a a a 0.241145 0.693033 0.024384 -0.49106522 -0.83248620 -0.15615224 4 0.149656 69 70 71 a a a 72 72 75 a a a 0.695649 0.222301 0.030975 -0.83405594 0.47148823 0.17599800 5 0.161153 67 68 71 71 a a a a 72 72 73 76 a a a a 0.177617 0.499115 0.246292 0.016427 0.42144657 -0.70648091 0.49627771 0.12816936 6 0.165308 65 65 66 67 67 68 71 71 a a a a a a a a 72 73 72 72 73 72 73 76 a a a a a a a a 0.012168 0.025218 0.036763 0.663922 0.030846 0.160785 0.020602 0.012571 0.11031015 -0.15880188 0.19173570 0.81481435 -0.17562997 0.40097958 -0.14353506 -0.11212220 7 0.174978 65 65 66 67 67 67 68 a a a a a a a 72 73 72 72 73 76 73 a a a a a a a 0.368348 0.017803 0.058180 0.059092 0.357691 0.015463 0.081407 -0.60691655 -0.13342708 -0.24120428 0.24308946 0.59807286 0.12434895 -0.28531931 8 0.182270 68 69 69 70 71 71 a a a a a a 74 72 73 73 74 75 a a a a a a 0.017454 0.027026 0.456707 0.122980 0.323376 0.014288 -0.13211544 -0.16439508 0.67580124 0.35068487 0.56866198 -0.11953446 9 0.185909 68 69 70 70 71 71 a a a a a a 73 73 72 73 74 75 a a a a a a 0.011258 0.132378 0.034205 0.631693 0.021655 0.142788 0.10610253 -0.36383785 0.18494565 0.79479112 -0.14715749 -0.37787234 10 0.186319 65 66 67 68 a a a a 72 72 73 73 a a a a 0.192390 0.055603 0.017450 0.672995 -0.43862281 -0.23580333 -0.13210030 0.82036291 11 0.192630 65 65 66 67 67 68 71 a a a a a a a 72 73 72 73 76 73 77 a a a a a a a 0.013004 0.010273 0.448254 0.276485 0.011991 0.090645 0.081889 0.11403664 -0.10135558 0.66951808 0.52581862 0.10950253 0.30107288 0.28616203 12 0.195006 65 66 67 68 69 71 71 a a a a a a a 72 72 73 73 73 74 77 a a a a a a a 0.318398 0.174044 0.185450 0.051474 0.067001 0.110043 0.022524 0.56426785 -0.41718601 0.43063931 0.22687843 -0.25884639 0.33172790 -0.15008059 13 0.195211 65 66 67 68 69 69 70 71 71 71 a a a a a a a a a a 72 72 73 73 73 76 73 74 75 77 a a a a a a a a a a 0.043544 0.073690 0.019111 0.030803 0.268217 0.015662 0.022138 0.442881 0.015036 0.019320 -0.20867164 0.27145891 -0.13824298 -0.17550712 -0.51789659 -0.12514696 -0.14878838 0.66549329 -0.12262048 0.13899658 14 0.198364 69 70 70 70 70 71 a a a a a a 73 72 73 76 77 75 a a a a a a 0.016022 0.010571 0.173042 0.024346 0.024881 0.699692 -0.12657959 -0.10281538 0.41598364 0.15603117 0.15773635 0.83647591 15 0.206777 65 65 66 67 a a a a 73 76 73 72 a a a a 0.733521 0.022609 0.124797 0.050634 -0.85645839 -0.15036239 -0.35326656 -0.22502010 16 0.207995 64 66 68 69 71 a a a a a 72 73 72 74 76 a a a a a 0.016829 0.042294 0.017646 0.021301 0.837958 0.12972577 0.20565518 -0.13283815 -0.14594773 -0.91540063 17 0.213345 63 63 64 71 a a a a 72 73 72 77 a a a a 0.873045 0.042916 0.026322 0.012213 0.93436853 -0.20716268 0.16224004 -0.11051307 18 0.218307 62 63 64 66 66 70 71 a a a a a a a 72 72 72 72 73 75 77 a a a a a a a 0.041720 0.016384 0.085630 0.046423 0.015998 0.019290 0.660798 0.20425594 0.12800172 -0.29262549 -0.21546082 0.12648322 -0.13888973 0.81289480 19 0.221032 61 62 62 63 64 65 66 71 a a a a a a a a 72 72 73 72 72 73 73 77 a a a a a a a a 0.013852 0.197745 0.013598 0.022521 0.347806 0.038845 0.287530 0.036841 -0.11769317 0.44468486 0.11661194 -0.15006991 0.58975081 0.19709197 -0.53621835 0.19194049 20 0.224788 60 62 62 64 66 66 68 70 71 a a a a a a a a a 72 72 73 72 72 73 74 75 77 a a a a a a a a a 0.019325 0.451286 0.025392 0.317138 0.015290 0.015166 0.014972 0.017909 0.059731 -0.13901439 0.67177816 0.15934976 -0.56315020 0.12365414 -0.12315052 0.12236121 0.13382378 -0.24439920 21 0.226296 61 64 66 66 68 68 69 69 69 70 70 71 a a a a a a a a a a a a 72 72 73 74 74 75 73 76 77 76 77 74 a a a a a a a a a a a a 0.034728 0.056116 0.027317 0.027987 0.453738 0.014242 0.014070 0.186667 0.054616 0.037944 0.011001 0.018426 -0.18635490 -0.23688810 -0.16527873 -0.16729167 -0.67360084 0.11934172 -0.11861704 -0.43205011 0.23369997 -0.19479217 0.10488453 -0.13574280 22 0.227296 61 62 64 65 66 67 68 69 69 69 70 71 a a a a a a a a a a a a 72 72 72 73 73 73 74 74 76 77 76 76 a a a a a a a a a a a a 0.113740 0.184706 0.105086 0.050788 0.290760 0.016279 0.062342 0.037760 0.033669 0.010619 0.010650 0.016759 -0.33725338 -0.42977416 -0.32416936 0.22536127 -0.53922196 0.12758918 0.24968419 -0.19431825 0.18349194 -0.10305003 0.10319786 -0.12945627 23 0.230984 60 60 61 66 66 68 68 69 70 70 70 71 a a a a a a a a a a a a 72 73 72 73 75 74 75 77 74 76 77 75 a a a a a a a a a a a a 0.226803 0.011645 0.073978 0.022460 0.023083 0.010515 0.289920 0.015538 0.060374 0.100755 0.065512 0.024588 0.47623789 0.10791413 -0.27198861 0.14986723 -0.15193132 0.10254217 0.53844241 -0.12465097 0.24571108 0.31741994 0.25595250 -0.15680519 24 0.231253 59 60 60 61 62 66 66 68 69 69 70 70 70 71 a a a a a a a a a a a a a a 72 72 73 72 72 73 75 75 74 76 74 76 77 75 a a a a a a a a a a a a a a 0.014099 0.320244 0.018998 0.172198 0.017474 0.031619 0.012416 0.168671 0.022350 0.029510 0.019551 0.037469 0.052825 0.015229 0.11873792 -0.56590132 -0.13783169 0.41496778 -0.13218875 -0.17781832 -0.11142813 0.41069562 -0.14949892 -0.17178430 0.13982580 0.19356988 0.22983593 -0.12340560 25 0.233238 59 59 60 61 66 a a a a a 72 73 72 72 73 a a a a a 0.837490 0.042280 0.043551 0.010495 0.011872 -0.91514484 0.20562196 -0.20868973 -0.10244477 0.10895854 26 0.240420 59 60 61 68 69 70 70 a a a a a a a 72 72 72 75 74 74 75 a a a a a a a 0.036146 0.136222 0.267961 0.027619 0.167109 0.215801 0.059261 0.19012176 -0.36908272 -0.51764924 0.16619012 0.40878920 -0.46454333 -0.24343584 27 0.240784 59 60 61 68 69 70 70 70 70 a a a a a a a a a 72 72 72 75 75 74 75 76 77 a a a a a a a a a 0.013864 0.065990 0.125655 0.013262 0.020938 0.589150 0.080791 0.024206 0.012668 -0.11774611 0.25688432 0.35447894 0.11516146 -0.14470007 -0.76756110 0.28423765 0.15558251 0.11255249 28 0.242736 68 68 69 69 70 a a a a a 75 76 74 75 75 a a a a a 0.010373 0.078874 0.217928 0.350472 0.300506 -0.10184876 0.28084441 -0.46682750 -0.59200636 -0.54818422 29 0.243970 61 68 68 69 69 70 a a a a a a 73 75 76 74 75 75 a a a a a a 0.013287 0.021962 0.263311 0.116088 0.477551 0.014457 -0.11527076 -0.14819589 -0.51313854 0.34071681 -0.69105071 0.12023546 30 0.251443 60 61 66 66 66 68 68 69 69 69 70 70 71 71 a a a a a a a a a a a a a a 72 72 73 74 76 74 77 74 75 76 75 76 76 78 a a a a a a a a a a a a a a 0.058750 0.066445 0.011373 0.017219 0.011244 0.054864 0.333935 0.074459 0.020404 0.030579 0.177829 0.012886 0.015752 0.024660 0.24238322 0.25776960 -0.10664386 -0.13121961 -0.10603929 0.23423112 0.57787147 0.27287268 0.14284371 -0.17486806 -0.42169742 -0.11351690 -0.12550517 0.15703450 31 0.254539 60 61 64 68 68 68 69 69 70 71 71 71 a a a a a a a a a a a a 73 73 73 75 76 77 74 76 76 78 79 80 a a a a a a a a a a a a 0.025504 0.158513 0.085054 0.021545 0.051804 0.031488 0.015404 0.019061 0.028045 0.389450 0.031005 0.048181 0.15969820 0.39813640 0.29164004 -0.14678382 0.22760505 0.17744767 0.12411260 -0.13806155 0.16746624 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