Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 350.26169999999973 AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:.0123,.7454,1.0326;-.8424,2.6232,.1726;-1.4058,-3.3055,-2.0352;-1.0657,-1.3912,3.3086;2.0079,2.9388,-1.0916;1.9709,3.7331,.1758;1.5309,2.2749,.1905;1.0313,3.2946,-2.1861;3.3286,2.4395,-1.6262;3.1799,4.1114,.9322;.1203,1.9482,.4362;3.4116,5.283,1.5344;2.4731,6.4512,1.5334;4.6853,5.5123,2.2921;-1.3036,.281,1.3148;-1.9272,-.3934,.1176;-1.1515,-.6582,2.4286;-1.3593,-1.5576,-.3861;-3.041,.1682,-.4906;-1.934,-2.1709,-1.4895;-3.5924,-.4464,-1.6055;-3.0487,-1.6185,-2.1057;-1.0146,-4.3272,-1.2101;.139,-5.0172,-1.5538;-1.7628,-4.7022,-.1002;.5453,-6.094,-.7779;-1.337,-5.7725,.6726;-.184,-6.4718,.341;1.1454,4.4347,.2248;2.2334,1.5739,.6271;.7331,2.4101,-2.753;.1301,3.7805,-1.8195;1.5095,3.9842,-2.8847;4.0061,2.1008,-.8436;3.1702,1.6001,-2.3059;3.8359,3.2275,-2.1866;3.9474,3.3472,1.0148;1.5928,6.3131,.9079;2.128,6.6682,2.5484;2.986,7.3518,1.1851;4.4788,5.7808,3.3319;5.33,4.6334,2.2952;5.2522,6.3448,1.8667;-1.9441,1.0959,1.6667;-.4814,-1.989,.0822;-3.4782,1.0764,-.0968;-4.4612,-.0147,-2.0844;-3.4855,-2.107,-2.9677;.7106,-4.7155,-2.4226;-2.6699,-4.1729,.1639;1.4459,-6.631,-1.0466;-1.9183,-6.0627,1.5384;.1412,-7.3062,.9481; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1647 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 1218 ENuc 2431.8219839545 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 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 off 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 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 6.969e-06 Time for diagonalization 0.646 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.621 sec Total time needed 1.280 sec 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 350.26169999999973 AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:.0123,.7454,1.0326;-.8424,2.6232,.1726;-1.4058,-3.3055,-2.0352;-1.0657,-1.3912,3.3086;2.0079,2.9388,-1.0916;1.9709,3.7331,.1758;1.5309,2.2749,.1905;1.0313,3.2946,-2.1861;3.3286,2.4395,-1.6262;3.1799,4.1114,.9322;.1203,1.9482,.4362;3.4116,5.283,1.5344;2.4731,6.4512,1.5334;4.6853,5.5123,2.2921;-1.3036,.281,1.3148;-1.9272,-.3934,.1176;-1.1515,-.6582,2.4286;-1.3593,-1.5576,-.3861;-3.041,.1682,-.4906;-1.934,-2.1709,-1.4895;-3.5924,-.4464,-1.6055;-3.0487,-1.6185,-2.1057;-1.0146,-4.3272,-1.2101;.139,-5.0172,-1.5538;-1.7628,-4.7022,-.1002;.5453,-6.094,-.7779;-1.337,-5.7725,.6726;-.184,-6.4718,.341;1.1454,4.4347,.2248;2.2334,1.5739,.6271;.7331,2.4101,-2.753;.1301,3.7805,-1.8195;1.5095,3.9842,-2.8847;4.0061,2.1008,-.8436;3.1702,1.6001,-2.3059;3.8359,3.2275,-2.1866;3.9474,3.3472,1.0148;1.5928,6.3131,.9079;2.128,6.6682,2.5484;2.986,7.3518,1.1851;4.4788,5.7808,3.3319;5.33,4.6334,2.2952;5.2522,6.3448,1.8667;-1.9441,1.0959,1.6667;-.4814,-1.989,.0822;-3.4782,1.0764,-.0968;-4.4612,-.0147,-2.0844;-3.4855,-2.107,-2.9677;.7106,-4.7155,-2.4226;-2.6699,-4.1729,.1639;1.4459,-6.631,-1.0466;-1.9183,-6.0627,1.5384;.1412,-7.3062,.9481; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "1-OCTANOL" 350.26169999999973 AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:.0123,.7454,1.0326;-.8424,2.6232,.1726;-1.4058,-3.3055,-2.0352;-1.0657,-1.3912,3.3086;2.0079,2.9388,-1.0916;1.9709,3.7331,.1758;1.5309,2.2749,.1905;1.0313,3.2946,-2.1861;3.3286,2.4395,-1.6262;3.1799,4.1114,.9322;.1203,1.9482,.4362;3.4116,5.283,1.5344;2.4731,6.4512,1.5334;4.6853,5.5123,2.2921;-1.3036,.281,1.3148;-1.9272,-.3934,.1176;-1.1515,-.6582,2.4286;-1.3593,-1.5576,-.3861;-3.041,.1682,-.4906;-1.934,-2.1709,-1.4895;-3.5924,-.4464,-1.6055;-3.0487,-1.6185,-2.1057;-1.0146,-4.3272,-1.2101;.139,-5.0172,-1.5538;-1.7628,-4.7022,-.1002;.5453,-6.094,-.7779;-1.337,-5.7725,.6726;-.184,-6.4718,.341;1.1454,4.4347,.2248;2.2334,1.5739,.6271;.7331,2.4101,-2.753;.1301,3.7805,-1.8195;1.5095,3.9842,-2.8847;4.0061,2.1008,-.8436;3.1702,1.6001,-2.3059;3.8359,3.2275,-2.1866;3.9474,3.3472,1.0148;1.5928,6.3131,.9079;2.128,6.6682,2.5484;2.986,7.3518,1.1851;4.4788,5.7808,3.3319;5.33,4.6334,2.2952;5.2522,6.3448,1.8667;-1.9441,1.0959,1.6667;-.4814,-1.989,.0822;-3.4782,1.0764,-.0968;-4.4612,-.0147,-2.0844;-3.4855,-2.107,-2.9677;.7106,-4.7155,-2.4226;-2.6699,-4.1729,.1639;1.4459,-6.631,-1.0466;-1.9183,-6.0627,1.5384;.1412,-7.3062,.9481; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3178 GEPOL Volume 2697.0871 GEPOL Surface-area 1571.5077 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.0s -1210.10780588 2431.82198395 -3641.92978984 -6475.27264873 2833.34285890 -0.02986841 -2414.80871646 1204.70091058 2.00448816 100.000295543617 100.000295543617 200.000591087235 -118.581295966118 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 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20.1515 20.2403 20.3633 20.4106 20.4342 20.6362 20.6725 20.7725 20.8533 20.9793 21.0627 21.1971 21.2963 21.4367 21.6321 21.7947 21.8085 21.9287 21.9625 22.1320 22.2528 22.4430 22.8459 22.9111 23.0120 23.2454 23.2897 23.4369 23.6430 23.8141 23.8925 24.0248 24.0784 24.1367 24.3246 24.4119 24.6267 24.6638 24.7183 24.9501 25.0193 25.0756 25.2738 25.7096 25.8510 25.9105 26.1130 26.2380 26.4814 26.5857 26.7467 26.7784 27.0092 27.0928 27.2509 27.2967 27.4275 27.5920 27.7667 27.8208 27.9002 28.0492 28.2119 28.3461 28.4542 28.5121 28.7917 28.8476 29.1111 29.1355 29.2452 29.3050 29.4089 29.4717 29.5368 29.6617 29.8214 29.8636 30.0635 30.1304 30.2058 30.3417 30.3590 30.5562 30.6309 30.8615 31.0116 31.1262 31.1886 31.2473 31.4983 31.6412 31.7354 31.8229 31.9940 32.0999 32.3468 32.5000 32.5961 32.6597 32.8281 32.9023 32.9624 33.0521 33.2447 33.3543 33.5090 33.7352 33.8802 33.9703 34.1981 34.2687 34.3694 34.4883 34.7102 34.8663 34.9909 35.1728 35.3830 35.5302 35.5604 35.6657 35.7484 35.8491 35.9498 36.1277 36.1456 36.2734 36.3010 36.4547 36.6171 36.7405 36.8749 36.9609 37.0365 37.3147 37.4989 37.6592 37.6748 37.8084 37.8445 38.0155 38.1515 38.2614 38.4724 38.5861 38.6210 38.7225 38.8253 38.8302 38.9508 39.1095 39.1864 39.2894 39.3892 39.4772 39.5271 39.5777 39.8842 39.9707 40.1204 40.3615 40.6349 40.7264 40.7719 40.8920 41.0180 41.1072 41.2864 41.3528 41.5598 41.6699 41.7538 41.7910 42.0809 42.1241 42.2657 42.2972 42.4748 42.4858 42.6989 42.7354 42.9369 43.0269 43.0890 43.2181 43.3338 43.4889 43.6852 43.7030 43.8330 43.9501 44.1185 44.2467 44.2953 44.4200 44.4771 44.5911 44.6268 44.8858 45.0253 45.1771 45.3411 45.3926 45.5417 45.6165 45.7153 45.8537 46.0651 46.1563 46.2709 46.4005 46.5149 46.6316 46.7608 46.8031 46.9457 47.0041 47.1214 47.3728 47.4853 47.7200 47.9483 48.0943 48.2004 48.4795 48.6151 48.7291 48.7975 48.9769 49.0003 49.1690 49.3519 49.6834 49.7687 50.0108 50.2016 50.2984 50.5224 50.6521 50.9047 51.2794 51.4185 51.7388 51.9587 52.0899 52.4007 52.6545 52.7462 52.8898 53.0158 53.1939 53.3892 53.7670 54.0768 54.1035 54.7231 54.7715 54.9554 55.2242 55.7897 55.8824 56.0420 56.1873 56.2405 56.2597 56.7152 56.8924 56.9848 57.1458 57.4372 57.7870 57.8306 58.2497 58.3890 58.5500 58.8660 59.0247 59.1793 59.2984 59.5836 59.8260 60.1032 60.1427 60.2551 60.5958 60.8077 61.3356 61.6487 61.7301 62.0620 62.3357 62.3942 62.7787 63.1263 63.3397 63.5047 63.6421 63.9620 64.2125 64.4413 64.5304 64.8437 64.8944 65.0995 65.2358 65.4198 65.6596 65.7494 65.9984 66.4273 66.4739 67.0695 67.2719 67.3522 67.3820 67.6498 67.8617 68.1260 68.3029 68.4633 68.8871 69.1058 69.2797 69.4744 69.5486 69.8653 70.0919 70.4955 70.7170 70.9730 71.1821 71.2475 71.7116 71.9951 72.3497 72.4390 72.5404 72.6098 72.8160 72.8990 73.2613 73.4591 73.8516 73.9586 74.1359 74.4238 74.5559 74.6417 74.8692 74.9808 75.1902 75.3931 75.4731 75.5403 75.8284 75.8765 76.0684 76.4095 76.4326 76.7679 76.8879 76.9082 77.1650 77.1878 77.4695 77.5516 77.7666 77.9793 78.0282 78.1456 78.3564 78.5308 78.6370 78.6705 78.7791 78.9898 79.0648 79.0923 79.1677 79.2535 79.4214 79.4980 79.6658 79.7077 79.8194 79.9166 80.0488 80.2415 80.3909 80.4457 80.5036 80.7900 80.8317 81.1742 81.2313 81.3227 81.4656 81.6811 81.8544 81.9373 81.9936 82.1369 82.2579 82.3222 82.4308 82.4931 82.6674 82.7584 82.8882 82.9902 83.1123 83.2048 83.4701 83.5195 83.6795 83.7886 83.8953 84.0018 84.2419 84.3544 84.4109 84.5122 84.6711 84.7710 84.9257 85.0597 85.0922 85.2324 85.3067 85.4094 85.5647 85.5737 85.6476 85.7648 85.8114 85.8876 86.1390 86.2307 86.2512 86.4340 86.4934 86.5568 86.6904 86.7758 86.8490 87.1278 87.2632 87.3875 87.5063 87.6538 87.7193 87.9994 88.1189 88.3100 88.3451 88.5092 88.7100 88.8097 88.9295 89.0554 89.1112 89.1647 89.2656 89.3835 89.4622 89.5688 89.6017 89.7769 89.9182 89.9980 90.0672 90.2421 90.3634 90.5105 90.7696 90.9154 91.1830 91.2403 91.4680 91.6814 91.8020 91.8858 92.0320 92.1189 92.1753 92.4161 92.4925 92.6519 92.7425 92.8493 92.9803 93.0934 93.1485 93.2464 93.3499 93.4576 93.5433 93.5570 93.6393 93.7031 93.8518 93.9625 94.0426 94.1842 94.2795 94.5378 94.7042 94.8043 94.8434 94.9552 95.0317 95.3416 95.4349 95.5013 95.6366 95.6851 95.8321 96.1100 96.3079 96.4477 96.6044 96.7284 96.7668 96.8705 96.8883 97.0347 97.1070 97.2545 97.3142 97.4014 97.7575 97.8277 98.0447 98.0687 98.2796 98.3380 98.5190 98.6301 98.6653 98.8373 98.9396 99.0658 99.1303 99.2310 99.2494 99.3466 99.6974 99.7603 99.8841 99.9825 100.2711 100.3089 100.4714 100.8139 100.9515 101.2720 101.3626 101.5683 101.5928 101.6670 101.9597 102.1658 102.2544 102.4436 102.4833 102.5644 102.7929 102.8826 103.2185 103.5163 103.6266 103.8117 104.2243 104.3059 104.4772 104.5787 104.8092 104.8724 105.0319 105.2006 105.4399 105.5063 105.5660 105.6578 105.7301 105.8263 105.8956 106.0351 106.2360 106.3056 106.3214 106.3507 106.6496 106.8827 106.9481 107.1510 107.2015 107.2664 107.4780 107.6077 107.7438 107.9508 108.1723 108.2514 108.3755 108.6822 108.7883 109.0329 109.0659 109.2294 109.4250 109.4506 109.5204 109.6837 109.7533 109.8905 110.0007 110.1651 110.2288 110.4228 110.5094 110.5527 110.7135 110.9005 111.0360 111.1959 111.3519 111.4984 111.5164 111.8330 112.0061 112.0316 112.1512 112.5262 112.6855 112.8478 112.9788 113.1594 113.3316 113.4943 113.5680 113.7358 113.9528 114.1705 114.3278 114.5403 114.5566 114.6783 114.8243 114.9693 115.0814 115.1360 115.3346 115.4991 115.6999 115.8101 116.0036 116.0886 116.2009 116.2784 116.3581 116.5090 116.6038 116.7465 116.9099 116.9652 117.0126 117.3025 117.3782 117.4717 117.5410 117.7352 117.7992 117.8678 118.0790 118.1796 118.3043 118.4350 118.4799 118.5532 118.8008 119.0895 119.2036 119.3625 119.4094 119.5144 119.6666 119.7581 120.0560 120.1508 120.2467 120.5095 120.5879 120.6725 120.7556 120.8662 121.1564 121.2658 121.3823 121.7217 121.7523 122.2173 122.3515 122.6118 122.7753 123.0501 123.0954 123.2621 123.5926 123.8438 123.9151 124.3300 124.5324 125.0003 125.2085 125.2713 125.6465 125.7098 125.7541 126.3296 126.4778 126.5300 126.6974 126.9213 127.3467 127.4095 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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 O O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.287895 -0.454649 -0.331203 -0.090378 0.100893 0.038517 -0.096224 -0.275494 -0.270873 -0.270615 0.399259 -0.049081 -0.252457 -0.216672 0.427999 0.008267 -0.234438 -0.172018 -0.178368 0.203005 -0.126167 -0.212050 0.260633 -0.238397 -0.169421 -0.126587 -0.151714 -0.180763 0.096316 0.089182 0.099085 0.094339 0.096480 0.088650 0.098071 0.097949 0.116307 0.089708 0.098003 0.094367 0.092366 0.087837 0.093784 0.138229 0.147674 0.144528 0.158370 0.149367 0.146933 0.154810 0.157377 0.159052 0.158111 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 O O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 8.2879 8.4546 8.3312 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