Orca 5.0.2 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O 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 H 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.2051,-1.8602,-1.3851;.3132,.1832,-1.5624;-1.7345,-3.3933,1.4419;2.7598,.8296,.3247;3.0248,1.3512,-1.0576;2.5927,-.0845,-.8795;3.9268,.5181,1.229;1.5527,1.3404,1.0731;4.3965,1.6231,-1.5453;1.2556,-.5321,-1.3136;4.8977,2.8192,-1.8675;6.3068,2.9539,-2.3616;4.1424,4.1084,-1.7645;-.0563,-2.4876,-1.6739;-.8941,-2.5969,-.45;-1.8141,-1.6398,.0929;-.8937,-3.6359,.417;-2.2934,-2.1758,1.2404;-3.2499,-1.6967,2.2755;-3.9295,-.4253,1.848;-5.1553,-.4658,1.1905;-3.3282,.8101,2.0714;-5.7728,.7041,.7695;-3.9409,1.9819,1.6487;-5.1663,1.9318,.9975;2.2486,2.0086,-1.4366;3.3697,-.8346,-.9843;4.2775,1.4245,1.7275;4.7733,.0871,.6953;3.6311,-.1909,2.005;1.1346,.5686,1.7236;.7577,1.6955,.4207;1.8463,2.1783,1.7091;5.0482,.7594,-1.6451;6.3339,3.4066,-3.3565;6.8908,3.6094,-1.7097;6.8188,1.9931,-2.4166;4.6443,4.7883,-1.0705;4.1146,4.6218,-2.7293;3.1166,3.9898,-1.4199;.209,-3.4763,-2.0452;-.5755,-1.9581,-2.4734;-2.0822,-.6847,-.3286;-.3702,-4.58,.4267;-2.7176,-1.5376,3.219;-3.9955,-2.4726,2.4715;-5.6334,-1.4216,1.0096;-2.3726,.8571,2.5813;-6.7288,.6556,.2636;-3.4619,2.9356,1.8311;-5.6465,2.845,.6697; 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 1511 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 1139 ENuc 2094.4972191856 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 7.598e-06 Time for diagonalization 0.566 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.637 sec Total time needed 1.215 sec 8 8 8 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 1 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.2051,-1.8602,-1.3851;.3132,.1832,-1.5624;-1.7345,-3.3933,1.4419;2.7598,.8296,.3247;3.0248,1.3512,-1.0576;2.5927,-.0845,-.8795;3.9268,.5181,1.229;1.5527,1.3404,1.0731;4.3965,1.6231,-1.5453;1.2556,-.5321,-1.3136;4.8977,2.8192,-1.8675;6.3068,2.9539,-2.3616;4.1424,4.1084,-1.7645;-.0563,-2.4876,-1.6739;-.8941,-2.5969,-.45;-1.8141,-1.6398,.0929;-.8937,-3.6359,.417;-2.2934,-2.1758,1.2404;-3.2499,-1.6967,2.2755;-3.9295,-.4253,1.848;-5.1553,-.4658,1.1905;-3.3282,.8101,2.0714;-5.7728,.7041,.7695;-3.9409,1.9819,1.6487;-5.1663,1.9318,.9975;2.2486,2.0086,-1.4366;3.3697,-.8346,-.9843;4.2775,1.4245,1.7275;4.7733,.0871,.6953;3.6311,-.1909,2.005;1.1346,.5686,1.7236;.7577,1.6955,.4207;1.8463,2.1783,1.7091;5.0482,.7594,-1.6451;6.3339,3.4066,-3.3565;6.8908,3.6094,-1.7097;6.8188,1.9931,-2.4166;4.6443,4.7883,-1.0705;4.1146,4.6218,-2.7293;3.1166,3.9898,-1.4199;.209,-3.4763,-2.0452;-.5755,-1.9581,-2.4734;-2.0822,-.6847,-.3286;-.3702,-4.58,.4267;-2.7176,-1.5376,3.219;-3.9955,-2.4726,2.4715;-5.6334,-1.4216,1.0096;-2.3726,.8571,2.5813;-6.7288,.6556,.2636;-3.4619,2.9356,1.8311;-5.6465,2.845,.6697; 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" 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.2051,-1.8602,-1.3851;.3132,.1832,-1.5624;-1.7345,-3.3933,1.4419;2.7598,.8296,.3247;3.0248,1.3512,-1.0576;2.5927,-.0845,-.8795;3.9268,.5181,1.229;1.5527,1.3404,1.0731;4.3965,1.6231,-1.5453;1.2556,-.5321,-1.3136;4.8977,2.8192,-1.8675;6.3068,2.9539,-2.3616;4.1424,4.1084,-1.7645;-.0563,-2.4876,-1.6739;-.8941,-2.5969,-.45;-1.8141,-1.6398,.0929;-.8937,-3.6359,.417;-2.2934,-2.1758,1.2404;-3.2499,-1.6967,2.2755;-3.9295,-.4253,1.848;-5.1553,-.4658,1.1905;-3.3282,.8101,2.0714;-5.7728,.7041,.7695;-3.9409,1.9819,1.6487;-5.1663,1.9318,.9975;2.2486,2.0086,-1.4366;3.3697,-.8346,-.9843;4.2775,1.4245,1.7275;4.7733,.0871,.6953;3.6311,-.1909,2.005;1.1346,.5686,1.7236;.7577,1.6955,.4207;1.8463,2.1783,1.7091;5.0482,.7594,-1.6451;6.3339,3.4066,-3.3565;6.8908,3.6094,-1.7097;6.8188,1.9931,-2.4166;4.6443,4.7883,-1.0705;4.1146,4.6218,-2.7293;3.1166,3.9898,-1.4199;.209,-3.4763,-2.0452;-.5755,-1.9581,-2.4734;-2.0822,-.6847,-.3286;-.3702,-4.58,.4267;-2.7176,-1.5376,3.219;-3.9955,-2.4726,2.4715;-5.6334,-1.4216,1.0096;-2.3726,.8571,2.5813;-6.7288,.6556,.2636;-3.4619,2.9356,1.8311;-5.6465,2.845,.6697; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.6280 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 3063 GEPOL Volume 2468.8040 GEPOL Surface-area 1451.8080 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.0s -1079.75411309 2094.49721919 -3174.25133228 -5628.43228400 2454.18095172 -0.02481968 -2154.61007411 1074.85596102 2.00455703 90.999968788733 90.999968788733 181.999937577466 -106.459916279436 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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8.2970 8.4562 8.5073 8.5853 8.7067 8.8372 8.9602 9.0243 9.0406 9.2273 9.4300 9.5291 9.6893 9.7584 9.8654 10.0114 10.1471 10.2103 10.2641 10.5671 10.6637 10.6876 10.7715 10.8089 10.9072 11.0067 11.1026 11.2058 11.3709 11.4462 11.5590 11.6497 11.8533 12.0090 12.0530 12.0970 12.2316 12.2991 12.4526 12.5115 12.6308 12.6793 12.8482 12.8968 12.9791 13.0881 13.2687 13.4244 13.5344 13.5731 13.5966 13.6424 13.7594 13.8483 13.9030 14.0532 14.0813 14.1562 14.2453 14.3452 14.4591 14.5129 14.5467 14.6351 14.8076 14.9328 14.9406 15.0633 15.1014 15.2028 15.2407 15.3497 15.5091 15.5580 15.6528 15.7920 15.9394 15.9844 16.1497 16.2014 16.2535 16.2935 16.3407 16.4494 16.6256 16.6833 16.7335 16.8849 17.0807 17.1924 17.4154 17.4328 17.5888 17.6290 17.6898 17.8197 18.0692 18.1360 18.2506 18.4406 18.5181 18.6743 18.7687 19.0515 19.1789 19.2108 19.2701 19.4520 19.5971 19.9634 20.0048 20.0198 20.1812 20.2498 20.4061 20.5701 20.6078 20.7547 20.9275 21.1543 21.2232 21.2717 21.3986 21.5610 21.7942 21.9411 22.1937 22.2228 22.5047 22.6337 22.7529 22.9622 23.0949 23.2997 23.4301 23.6623 23.7879 23.8007 23.9037 24.1229 24.2584 24.2830 24.5147 24.5661 24.8060 24.9267 25.0163 25.3157 25.4754 25.5305 25.8395 25.8670 25.9615 26.1445 26.1909 26.4206 26.5503 26.7514 26.9976 27.0182 27.2347 27.4176 27.5757 27.7251 27.8115 28.0717 28.2539 28.4470 28.5375 28.5480 28.6347 28.8822 28.9601 29.0452 29.1190 29.1863 29.3183 29.3331 29.4811 29.5458 29.6926 29.8123 29.8713 30.0526 30.0973 30.2479 30.3137 30.4895 30.6493 30.8481 30.9800 31.0960 31.2440 31.3671 31.5528 31.7326 31.8326 31.9760 32.0200 32.2356 32.3802 32.4879 32.6489 32.8029 33.0185 33.0257 33.2228 33.3228 33.3872 33.4627 33.6005 33.6574 33.9796 34.0742 34.3685 34.4131 34.4663 34.6795 34.7536 34.9953 35.1983 35.2600 35.3930 35.5633 35.7811 35.8427 36.0409 36.1872 36.3468 36.4251 36.5871 36.7659 36.9278 36.9326 37.0225 37.1526 37.2508 37.3469 37.4357 37.7071 37.7499 37.9167 37.9967 38.1364 38.2817 38.4017 38.7154 38.7604 38.9064 38.9546 39.1496 39.2047 39.2554 39.4134 39.5131 39.7792 39.8375 39.9467 40.0871 40.2082 40.3248 40.3789 40.5701 40.8018 41.0257 41.0983 41.2080 41.4218 41.5400 41.7441 41.8403 41.9633 42.0715 42.1634 42.3766 42.5258 42.6991 42.8286 42.9296 43.1047 43.1364 43.3505 43.5007 43.5379 43.7665 43.9147 43.9587 43.9830 44.1303 44.2216 44.3362 44.4328 44.6477 44.7398 44.8628 45.0023 45.0763 45.2558 45.3781 45.5354 45.6520 45.6831 45.8905 46.0858 46.2039 46.3201 46.3619 46.4129 46.6432 46.6626 46.8235 47.0661 47.1580 47.2691 47.2883 47.6623 47.8192 47.9593 48.1292 48.1574 48.4312 48.5899 48.7637 48.8464 49.1756 49.4516 49.4640 49.6360 49.9504 50.1170 50.2062 50.2719 50.4103 50.6713 51.0453 51.2288 51.7196 51.8789 51.9491 52.0986 52.3198 52.4918 52.6413 52.7417 53.0804 53.4772 53.5566 53.8880 54.3264 54.6687 54.8815 55.2426 55.6264 55.9328 56.3255 56.4434 56.5035 56.6391 56.7746 56.8831 57.0858 57.3796 57.6712 57.7811 58.2863 58.5021 58.5865 58.6642 58.9798 59.0497 59.2884 59.5686 59.7442 60.0692 60.1682 60.4156 60.7028 61.0161 61.3383 61.8614 62.0241 62.1706 62.2893 62.4177 62.8987 63.0077 63.2305 63.4636 63.8511 63.9633 64.1987 64.8553 65.0394 65.1972 65.3603 65.5325 65.7092 66.1500 66.5480 66.6715 67.1648 67.3781 67.4285 67.4384 67.5319 68.2265 68.4292 68.9874 69.2729 69.3958 69.8448 70.0171 70.0350 70.3340 70.4987 70.9179 70.9576 71.2141 71.5330 71.6331 71.7674 72.2348 72.3251 72.6337 72.7153 72.9486 73.0739 73.2363 73.3616 73.6338 74.0554 74.2067 74.5750 74.7029 74.8381 74.9930 75.3250 75.3625 75.4406 75.6088 75.6697 75.8867 76.2425 76.5136 76.6006 76.7140 77.0417 77.1441 77.3480 77.5408 77.6345 77.7223 77.7807 77.9764 78.0898 78.4380 78.5435 78.6364 78.7109 78.8576 78.9536 79.0821 79.2408 79.4398 79.5557 79.6184 79.6222 79.7140 79.7916 79.8193 80.1340 80.2596 80.3822 80.7171 80.7846 80.9421 81.0300 81.3095 81.3544 81.6614 81.7568 81.9870 82.1257 82.2239 82.3561 82.4038 82.5856 82.6641 82.9868 83.0605 83.1349 83.4061 83.4636 83.5308 83.6809 83.7897 83.8323 83.9842 84.0053 84.2585 84.4032 84.5662 84.6743 84.7931 85.0260 85.0520 85.0824 85.1948 85.3854 85.4668 85.5436 85.6215 85.7968 85.8324 85.9514 86.0657 86.1687 86.3111 86.3497 86.6300 86.7220 86.9227 86.9843 87.0114 87.1290 87.3740 87.4877 87.5772 87.7405 87.8627 88.0400 88.1354 88.3064 88.4152 88.6914 88.7313 88.8456 88.8932 89.0147 89.2041 89.3074 89.4139 89.5211 89.5785 89.7512 89.9361 90.0050 90.2017 90.3834 90.5579 90.6098 90.8877 90.9261 90.9831 91.3784 91.5310 91.7091 91.8516 91.9721 92.0561 92.1428 92.2531 92.4185 92.5934 92.8215 92.8656 92.9693 93.1624 93.2360 93.2714 93.3924 93.4322 93.5055 93.5900 93.7287 93.8427 93.9199 93.9727 94.2082 94.3169 94.3779 94.7367 94.8001 94.9270 95.0300 95.1101 95.2153 95.3106 95.5078 95.6194 95.6993 95.7921 95.8924 96.1569 96.3584 96.5108 96.7073 96.8803 97.0466 97.1474 97.3940 97.5533 97.6698 97.7193 97.8117 98.0028 98.0688 98.1790 98.3818 98.4643 98.6358 98.6901 98.8736 99.0324 99.0973 99.2590 99.3008 99.4759 99.6188 99.7984 100.0312 100.1761 100.2109 100.5401 100.6042 100.6808 100.8177 101.0221 101.2713 101.3778 101.4450 101.6198 101.8069 102.0007 102.1399 102.1965 102.4694 102.5472 102.6486 102.9151 103.1666 103.2010 103.3598 103.3867 103.5427 103.6867 103.9665 104.0603 104.3947 104.6757 104.9040 105.1046 105.1640 105.2328 105.4244 105.4674 105.7636 105.8906 105.9590 106.1064 106.1535 106.4381 106.5547 106.5922 106.7090 106.8578 107.1502 107.1688 107.3680 107.5287 107.5859 107.6139 107.8261 107.9815 108.4052 108.6443 108.7796 108.9611 108.9842 109.0681 109.3260 109.4067 109.4949 109.5765 109.7106 109.9051 109.9874 110.1161 110.2113 110.4169 110.5806 110.5918 110.7627 110.9662 111.1477 111.3246 111.4231 111.4857 111.7051 111.8633 111.9986 112.1403 112.1716 112.3575 112.5608 112.7493 112.8913 113.0053 113.1787 113.4597 113.6946 113.7266 113.8785 113.9860 114.3968 114.5089 114.5720 114.6511 114.7101 114.7957 115.0767 115.2150 115.4322 115.5520 115.6459 115.8464 115.9017 116.0624 116.2546 116.3418 116.5501 116.6840 116.8158 117.0266 117.0622 117.2579 117.2791 117.3207 117.4757 117.5578 117.6198 117.8589 118.0630 118.0973 118.2244 118.3225 118.4912 118.6825 118.7383 118.7509 119.0336 119.1433 119.2627 119.3967 119.7666 119.9283 120.0382 120.0870 120.3207 120.3925 120.6272 120.7251 120.8023 121.0822 121.2834 121.3081 121.8568 122.1239 122.2529 122.6112 122.7230 122.8468 123.1808 123.4216 123.5234 123.5932 123.9932 124.1653 124.3967 124.7025 124.9473 124.9792 125.1688 125.5943 125.9062 126.0152 126.3588 126.7655 126.7882 127.0069 127.2786 127.4065 127.7649 128.1703 128.4003 128.6532 128.8871 128.9757 129.2309 129.2785 129.4475 129.5501 129.7300 129.8061 130.1367 130.2478 130.3799 130.4380 130.5579 130.9867 131.1628 131.3800 131.6193 131.8593 131.9942 132.0941 132.2449 132.3809 132.5249 132.9286 133.1346 133.4654 133.6597 133.8336 133.8849 134.2380 134.4206 134.5570 134.7090 134.9294 135.2730 135.5352 135.7148 135.9916 136.2496 136.4685 136.6143 137.0870 137.6288 138.1180 138.1827 138.6853 139.0572 139.1244 139.1812 139.8339 140.0707 140.3563 140.4635 140.5330 140.7759 141.1740 141.3381 141.6819 141.7964 142.0388 142.5251 142.6027 142.8735 142.9861 143.3265 143.3479 143.5922 143.9495 144.3041 144.5205 144.8185 144.9886 144.9909 145.1467 145.2928 145.5636 145.6498 145.9350 146.1396 146.4225 146.5419 146.8539 146.9783 147.2989 147.4808 147.6334 147.8061 148.0718 148.2012 148.5588 148.9548 149.0052 149.1003 149.3392 149.4686 149.7435 149.8658 149.9353 150.2532 150.3696 150.7925 150.9149 151.3289 151.3416 151.5163 151.6179 151.9183 152.0942 152.2750 152.7520 152.9043 153.0644 153.0945 153.4090 153.8130 153.9174 154.3433 154.6690 154.9724 155.2723 155.4717 156.4935 156.7569 156.9772 157.2719 157.6349 157.8238 157.9778 158.0520 158.1203 158.7854 159.1131 159.2498 159.6438 159.7920 159.9425 160.0317 160.8903 160.9352 161.1989 161.5709 162.1797 162.7084 162.8521 163.1416 164.2660 165.0140 167.1901 168.1041 168.5069 169.1258 169.6177 171.9124 172.4566 173.1244 176.2330 178.5496 178.6588 179.4956 181.8606 184.6533 184.9810 185.9940 186.8062 188.6010 188.6821 188.9310 189.5420 192.6357 193.9095 196.0300 199.2323 201.3399 204.1306 204.8258 206.7584 620.3928 621.5893 622.0563 628.2502 630.5086 632.7544 634.6961 634.9215 636.3307 636.9209 638.1927 638.7621 639.7606 642.2062 642.4188 643.3604 644.8808 647.7954 650.4591 651.1775 652.1396 659.4851 1199.7874 1205.2654 1210.3109 -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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O 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 H -0.281299 -0.473326 -0.277740 0.140791 0.018014 -0.126497 -0.262185 -0.294120 -0.274719 0.411925 -0.037233 -0.223672 -0.251677 0.068343 -0.100148 -0.279925 -0.036867 0.178029 0.001833 0.005578 -0.192575 -0.198082 -0.150906 -0.152229 -0.166618 0.094417 0.087639 0.095595 0.087761 0.097131 0.099843 0.092703 0.096812 0.117722 0.093603 0.092559 0.087930 0.096011 0.095583 0.088906 0.118361 0.118217 0.158415 0.174646 0.106460 0.103832 0.138852 0.141288 0.156368 0.156984 0.157666 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 O O O 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 H 8.2813 8.4733 8.2777 5.8592 5.9820 6.1265 6.2622 6.2941 6.2747 5.5881 6.0372 6.2237 6.2517 5.9317 6.1001 6.2799 6.0369 5.8220 5.9982 5.9944 6.1926 6.1981 6.1509 6.1522 6.1666 0.9056 0.9124 0.9044 0.9122 0.9029 0.9002 0.9073 0.9032 0.8823 0.9064 0.9074 0.9121 0.9040 0.9044 0.9111 0.8816 0.8818 0.8416 0.8254 0.8935 0.8962 0.8611 0.8587 0.8436 0.8430 0.8423 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.0022 1.0087 0.9960 0.9962 1.0086 0.9971 0.9975 1.0090 0.9968 1.0070 1.0148 0.9944 1.0035 1.0091 1.0044 1.0043 0.9909 0.9910 0.9902 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 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1903 0.8640 1.8971 1.1315 1.0548 0.8746 0.8878 0.9418 0.9382 0.9440 0.9691 1.0009 1.0286 1.0191 0.9962 0.9860 0.9906 0.9958 0.9871 0.9905 1.8493 0.9867 0.9662 0.9650 0.9812 0.9818 0.9997 0.9819 0.9845 1.0042 0.9082 0.9833 1.0267 1.1982 1.6891 1.6520 0.9514 0.9694 0.9569 0.8530 0.9924 1.0125 1.3678 1.3486 1.4402 0.9932 1.4360 0.9945 1.4060 0.9825 1.4071 0.9823 0.9797 0 9 0 13 1 9 2 16 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 25 5 9 5 26 6 27 6 28 6 29 7 30 7 31 7 32 8 10 8 33 10 11 10 12 11 34 11 35 11 36 12 37 12 38 12 39 13 14 13 40 13 41 14 15 14 16 15 17 15 42 16 43 17 18 18 19 18 44 18 45 19 20 19 21 20 22 20 46 21 23 21 47 22 24 22 48 23 24 23 49 24 50 -0.023055323 -1079.777168413950 23.84828 -23.21273 0.63555 19.65042 -19.88653 -0.23611 -0.99293 1.40236 0.40943 0.79202 2.01317