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:1.6563,-2.1688,-.1242;1.2804,-.3964,1.1852;-2.5478,-2.8933,-1.1407;4.041,.52,-.0268;2.9136,1.255,-.6865;2.8665,-.2551,-.6019;5.3481,.3753,-.7673;4.2204,.6581,1.4645;3.0531,1.8993,-2.0123;1.8588,-.9099,.2557;2.9756,3.2113,-2.256;3.1149,3.7477,-3.6488;2.7569,4.2534,-1.2026;.6749,-2.9525,.5779;-.701,-2.6981,.0726;-1.6325,-1.6823,.4711;-1.3199,-3.3968,-.9075;-2.7335,-1.8469,-.2999;-4.0268,-1.1188,-.4141;-4.2033,-.126,.7016;-4.844,-.4961,1.8805;-3.7038,1.1681,.5877;-4.9888,.4088,2.9229;-3.8433,2.0749,1.6297;-4.4871,1.6978,2.8007;2.2488,1.7564,.0099;3.0883,-.7904,-1.5192;5.9575,1.2729,-.6408;5.2148,.216,-1.8371;5.9199,-.4691,-.3776;4.6597,-.2452,1.8939;3.2924,.8644,1.9932;4.9033,1.4842,1.6743;3.233,1.2367,-2.8544;3.2723,2.957,-4.3825;2.2233,4.3076,-3.9447;3.9534,4.4456,-3.7204;3.5873,4.9648,-1.194;1.8565,4.8373,-1.4128;2.6644,3.8482,-.1966;.747,-2.7815,1.653;.9635,-3.985,.3845;-1.4934,-.9361,1.2364;-1.0216,-4.2493,-1.4989;-4.8517,-1.837,-.4081;-4.0735,-.607,-1.3809;-5.2365,-1.5013,1.9832;-3.202,1.4705,-.3243;-5.4954,.1067,3.8308;-3.4511,3.0786,1.5252;-4.6001,2.4052,3.6123; 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 2081.4708351723 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 7.798e-06 Time for diagonalization 0.539 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.511 sec Total time needed 1.062 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:1.6563,-2.1688,-.1242;1.2804,-.3964,1.1852;-2.5478,-2.8933,-1.1407;4.041,.52,-.0268;2.9136,1.255,-.6865;2.8665,-.2551,-.6019;5.3481,.3753,-.7673;4.2204,.6581,1.4645;3.0531,1.8993,-2.0123;1.8588,-.9099,.2557;2.9756,3.2113,-2.256;3.1149,3.7477,-3.6488;2.7569,4.2534,-1.2027;.6749,-2.9525,.5779;-.701,-2.6981,.0726;-1.6325,-1.6823,.4711;-1.3199,-3.3968,-.9075;-2.7335,-1.8469,-.2999;-4.0268,-1.1188,-.4141;-4.2033,-.126,.7016;-4.844,-.4961,1.8805;-3.7038,1.1681,.5877;-4.9888,.4088,2.9229;-3.8433,2.0749,1.6297;-4.4871,1.6978,2.8007;2.2488,1.7564,.0099;3.0883,-.7904,-1.5193;5.9575,1.2729,-.6408;5.2148,.216,-1.8371;5.9199,-.4691,-.3776;4.6597,-.2452,1.8939;3.2924,.8644,1.9932;4.9033,1.4842,1.6743;3.233,1.2367,-2.8544;3.2723,2.957,-4.3825;2.2233,4.3076,-3.9447;3.9534,4.4456,-3.7204;3.5873,4.9648,-1.194;1.8565,4.8373,-1.4128;2.6644,3.8482,-.1966;.747,-2.7815,1.653;.9635,-3.985,.3845;-1.4934,-.9361,1.2364;-1.0216,-4.2493,-1.4989;-4.8517,-1.837,-.4081;-4.0735,-.607,-1.3809;-5.2365,-1.5013,1.9832;-3.202,1.4705,-.3243;-5.4954,.1067,3.8308;-3.4511,3.0786,1.5252;-4.6001,2.4052,3.6123; 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:1.6563,-2.1688,-.1242;1.2804,-.3964,1.1852;-2.5478,-2.8933,-1.1407;4.041,.52,-.0268;2.9136,1.255,-.6865;2.8665,-.2551,-.6019;5.3481,.3753,-.7673;4.2204,.6581,1.4645;3.0531,1.8993,-2.0123;1.8588,-.9099,.2557;2.9756,3.2113,-2.256;3.1149,3.7477,-3.6488;2.7569,4.2534,-1.2026;.6749,-2.9525,.5779;-.701,-2.6981,.0726;-1.6325,-1.6823,.4711;-1.3199,-3.3968,-.9075;-2.7335,-1.8469,-.2999;-4.0268,-1.1188,-.4141;-4.2033,-.126,.7016;-4.844,-.4961,1.8805;-3.7038,1.1681,.5877;-4.9888,.4088,2.9229;-3.8433,2.0749,1.6297;-4.4871,1.6978,2.8007;2.2488,1.7564,.0099;3.0883,-.7904,-1.5192;5.9575,1.2729,-.6408;5.2148,.216,-1.8371;5.9199,-.4691,-.3776;4.6597,-.2452,1.8939;3.2924,.8644,1.9932;4.9033,1.4842,1.6743;3.233,1.2367,-2.8544;3.2723,2.957,-4.3825;2.2233,4.3076,-3.9447;3.9534,4.4456,-3.7204;3.5873,4.9648,-1.194;1.8565,4.8373,-1.4128;2.6644,3.8482,-.1966;.747,-2.7815,1.653;.9635,-3.985,.3845;-1.4934,-.9361,1.2364;-1.0216,-4.2493,-1.4989;-4.8517,-1.837,-.4081;-4.0735,-.607,-1.3809;-5.2365,-1.5013,1.9832;-3.202,1.4705,-.3243;-5.4954,.1067,3.8308;-3.4511,3.0786,1.5252;-4.6001,2.4052,3.6123; 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 3051 GEPOL Volume 2447.8653 GEPOL Surface-area 1445.6339 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.0s -1079.75426761 2081.47083517 -3161.22510279 -5602.48635234 2441.26124956 -0.02474091 -2154.60296234 1074.84869472 2.00456397 91.000010839926 91.000010839926 182.000021679853 -106.458533921486 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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8.3123 8.3595 8.4935 8.6069 8.6884 8.7375 8.9123 9.0002 9.1151 9.1923 9.2652 9.4938 9.5918 9.7266 9.7994 10.0440 10.0829 10.2129 10.3471 10.3770 10.6073 10.7226 10.7592 10.8556 10.8975 11.0039 11.1087 11.1695 11.3200 11.3810 11.5104 11.6943 11.7907 11.8584 12.0047 12.1252 12.1955 12.2799 12.3695 12.5010 12.5488 12.6694 12.7498 12.8141 12.9233 13.1008 13.2391 13.3888 13.4837 13.5276 13.6257 13.7192 13.7522 13.8154 13.9033 14.0031 14.0596 14.1088 14.2086 14.2803 14.3942 14.4304 14.5751 14.6766 14.7149 14.7673 14.8708 14.9947 15.0389 15.1528 15.3118 15.3642 15.4569 15.5247 15.5527 15.6251 15.8855 15.9763 16.0186 16.1294 16.1748 16.2587 16.3911 16.4358 16.5304 16.5938 16.6435 16.7653 16.8901 17.0753 17.2730 17.3116 17.4933 17.5427 17.5959 17.7820 17.7862 18.0169 18.1065 18.3029 18.4045 18.7523 18.8039 18.9613 19.1160 19.1780 19.3102 19.4564 19.7372 19.7670 19.8528 19.9487 20.1328 20.2419 20.4229 20.4515 20.6394 20.7112 20.9282 21.1010 21.1290 21.3624 21.4546 21.5381 21.7167 21.8420 21.9561 22.2035 22.2588 22.5642 22.6389 22.8932 23.1279 23.1924 23.3025 23.4124 23.6701 23.7750 23.9027 24.0019 24.1455 24.4754 24.5227 24.6190 24.6480 24.7405 24.9147 25.1931 25.3629 25.4133 25.6933 25.8454 25.9044 26.1183 26.2234 26.2701 26.4320 26.7106 26.7542 26.9613 27.1828 27.2228 27.4645 27.6805 27.8573 27.8637 28.2268 28.4426 28.4990 28.5639 28.6852 28.7695 28.8685 29.0359 29.0613 29.1284 29.2820 29.3379 29.3996 29.4865 29.5623 29.7596 29.9340 29.9698 30.2266 30.2954 30.3832 30.5262 30.6232 30.7631 30.8992 31.0165 31.1982 31.2304 31.4708 31.6437 31.6968 31.8165 32.0185 32.0779 32.2075 32.4418 32.5805 32.6797 32.8060 32.9450 33.1290 33.2464 33.3891 33.4287 33.4457 33.7362 33.8409 34.0311 34.3025 34.3646 34.4723 34.6327 34.8672 34.9453 35.1798 35.2487 35.3035 35.4571 35.6618 35.8918 36.0296 36.1717 36.3443 36.4310 36.5020 36.7251 36.8277 36.8787 37.0111 37.1528 37.3402 37.3671 37.4374 37.4706 37.7704 37.8110 37.8555 38.1892 38.2922 38.3472 38.6047 38.8665 38.9055 39.0765 39.0900 39.1489 39.2461 39.4338 39.4639 39.7401 39.8885 39.9518 39.9960 40.1754 40.2715 40.3789 40.4965 40.8029 40.8789 41.0568 41.2117 41.2743 41.4581 41.6094 41.7934 42.0295 42.1499 42.2470 42.3170 42.4455 42.7195 42.7645 42.8049 42.9595 43.0756 43.3618 43.4382 43.5476 43.6454 43.8125 43.8227 43.9731 44.0328 44.1518 44.2469 44.4434 44.4809 44.5172 44.6518 44.8170 44.9633 45.1339 45.3584 45.4411 45.5215 45.6509 45.7614 45.8821 45.9834 46.1769 46.3042 46.4010 46.5911 46.6281 46.8252 46.9810 47.1108 47.1946 47.3155 47.6232 47.7612 47.9501 48.0876 48.1364 48.2662 48.5990 48.6911 48.7937 49.1462 49.2280 49.3723 49.6045 49.7646 49.9924 50.1346 50.1815 50.3043 50.7514 51.0906 51.1948 51.5900 51.6686 51.8004 51.9366 52.2538 52.4332 52.7052 52.8217 52.8811 53.2167 53.5433 53.9837 54.5907 54.6747 55.0128 55.1715 55.4813 55.9240 56.2502 56.3479 56.4936 56.5677 56.6960 56.8516 56.9780 57.3753 57.6918 57.8538 58.1627 58.5129 58.6598 58.7439 58.8253 58.9598 59.3174 59.6462 59.7606 59.9820 60.0887 60.5130 60.6655 60.7326 61.2817 61.7748 61.8952 62.1750 62.3157 62.4766 62.7839 63.0018 63.0724 63.4312 63.8395 64.0832 64.1687 64.7981 64.9265 65.1276 65.2839 65.4544 65.6717 66.0123 66.4799 66.7263 67.1782 67.3326 67.3811 67.4182 67.6879 68.3691 68.5461 69.1908 69.3101 69.4091 69.5913 69.9643 70.1026 70.5333 70.5401 70.8358 70.8850 71.0842 71.4767 71.6071 71.6498 72.0757 72.2637 72.4162 72.7291 72.9013 73.0555 73.2653 73.3711 73.4977 73.7745 74.2100 74.4954 74.5436 74.7380 74.8765 75.3439 75.3743 75.4306 75.4830 75.7508 76.0676 76.2160 76.5507 76.5897 76.7127 76.9319 77.2544 77.3607 77.4921 77.6134 77.7149 77.7252 77.9490 78.0050 78.3895 78.5020 78.5925 78.6820 78.8313 79.0280 79.0527 79.1615 79.4786 79.5585 79.6205 79.6274 79.6444 79.7546 79.8662 80.2227 80.3338 80.5129 80.7720 80.7974 80.9865 81.0087 81.1663 81.2936 81.4357 81.6415 81.9537 82.0327 82.2250 82.3100 82.3513 82.5559 82.6195 82.8679 82.9240 83.1796 83.2581 83.3754 83.4995 83.6419 83.8198 83.8796 83.8984 83.9400 84.2317 84.3995 84.4634 84.6723 84.8418 84.9573 85.0479 85.0693 85.0807 85.2628 85.4243 85.5406 85.6058 85.7900 85.7992 85.9206 86.0511 86.1964 86.3309 86.4135 86.5208 86.6660 86.7469 86.9431 87.0853 87.1224 87.1914 87.3728 87.4744 87.7127 87.8610 88.0210 88.1203 88.2368 88.3399 88.6448 88.7563 88.7749 88.8815 88.9666 89.2010 89.2785 89.3725 89.4863 89.5089 89.7286 89.8258 90.0014 90.1100 90.3075 90.6012 90.7000 90.7500 90.8422 90.9844 91.1786 91.5997 91.7012 91.7369 91.9112 92.0723 92.2064 92.3397 92.4392 92.6229 92.6986 92.8357 92.9799 93.1000 93.1089 93.2289 93.3158 93.4106 93.5023 93.6186 93.7119 93.8137 93.9512 93.9698 94.1521 94.3885 94.5364 94.6007 94.7335 94.9100 94.9559 95.0300 95.2070 95.4078 95.4870 95.5680 95.6549 95.7294 95.9108 95.9847 96.3646 96.5403 96.6626 96.8527 97.0483 97.1478 97.3384 97.3852 97.4893 97.7003 97.8548 97.9248 98.0528 98.1174 98.3262 98.5571 98.6890 98.7069 98.8153 98.8906 98.9776 99.2396 99.2526 99.4208 99.5668 99.8374 99.9697 100.0851 100.1571 100.3669 100.5677 100.7257 100.7925 100.9657 101.2413 101.3180 101.4217 101.5532 101.7257 102.0074 102.1323 102.2628 102.4401 102.6178 102.6763 102.7683 103.2011 103.2241 103.3124 103.4207 103.5599 103.6754 103.8500 104.1882 104.3938 104.5780 104.7605 104.8634 105.0648 105.1807 105.3965 105.4880 105.7236 105.9207 106.0048 106.0670 106.2617 106.3071 106.4198 106.5536 106.8295 107.0444 107.1403 107.2144 107.2788 107.4180 107.5202 107.5545 107.7879 108.0133 108.4330 108.4834 108.8296 108.8531 108.9470 109.1368 109.3125 109.4055 109.5297 109.5997 109.6369 109.9014 109.9633 110.1117 110.1952 110.3628 110.5524 110.5951 110.8000 110.9030 111.1461 111.2665 111.4492 111.4945 111.7141 111.7602 111.9497 112.0180 112.0783 112.4689 112.5324 112.7226 112.8733 112.9844 113.2643 113.4186 113.5649 113.7792 113.8327 114.0062 114.3063 114.4215 114.5638 114.6350 114.6844 114.7976 115.0151 115.2541 115.3214 115.4683 115.6342 115.8150 115.8656 116.0279 116.0802 116.2982 116.4510 116.6165 116.7599 116.8203 116.9821 117.1849 117.2509 117.3437 117.4476 117.5297 117.5634 117.8097 118.0306 118.0861 118.1356 118.2879 118.3926 118.5982 118.6777 118.7440 119.0726 119.1162 119.2458 119.3874 119.7927 119.9239 119.9648 120.0894 120.3531 120.4111 120.6209 120.6548 120.7317 120.9107 121.2101 121.5011 121.7962 122.0334 122.2148 122.5901 122.6813 122.7339 123.0153 123.2953 123.4834 123.6401 123.7910 124.2058 124.4375 124.5235 124.7962 125.0790 125.3227 125.6734 125.8786 126.0513 126.2456 126.7626 126.8149 126.9909 127.2516 127.3710 127.7597 128.1354 128.3740 128.6910 128.9018 128.9775 129.2256 129.2752 129.3995 129.5247 129.5981 129.8282 130.1451 130.2199 130.3412 130.4301 130.5526 130.9073 131.1305 131.3067 131.6446 131.8597 131.9497 132.1488 132.2375 132.3143 132.5347 132.8934 133.1458 133.4662 133.5461 133.6497 133.8836 134.1268 134.3966 134.4853 134.6349 134.9217 135.2010 135.4996 135.6895 135.9446 136.2638 136.4481 136.6165 137.2451 137.5588 138.0971 138.4415 138.6548 139.0296 139.1449 139.2222 139.6714 140.0256 140.3106 140.4181 140.4575 140.8072 141.0113 141.3087 141.6876 141.8060 142.0002 142.2122 142.5284 142.8021 143.0378 143.2162 143.5067 143.6645 143.7574 144.3151 144.5823 144.6863 144.9094 144.9789 145.0369 145.1906 145.5323 145.7397 145.8763 146.2269 146.4195 146.5735 146.8634 146.8941 147.2814 147.5181 147.6309 147.8267 148.0521 148.1579 148.4823 148.7834 148.9694 149.1024 149.3184 149.5133 149.8042 149.8829 149.9208 150.1934 150.5171 150.7950 150.9571 151.3204 151.3547 151.4319 151.7312 151.8076 151.9436 152.2542 152.7510 152.8532 152.9869 153.2614 153.4552 153.5854 154.1198 154.2869 154.6531 154.9512 155.2700 155.4142 156.4099 156.7612 156.9219 157.2292 157.5883 157.8352 158.0150 158.0522 158.1156 158.8766 159.1305 159.2448 159.5915 159.7635 159.9467 159.9769 160.8685 160.9295 161.1391 161.5380 162.0160 162.7169 162.7561 163.1546 164.2969 164.9767 167.1397 168.0940 168.4948 169.1526 169.5782 171.9118 172.1769 173.2454 176.3230 178.5011 178.6929 179.4928 182.0158 184.6425 184.9548 186.0174 186.7507 188.6070 188.6349 188.8812 189.3008 192.6151 193.9494 196.2125 199.1069 201.3479 204.1022 204.7807 206.8511 620.2423 621.5230 621.9917 628.1788 630.5986 632.7406 634.6979 634.8400 636.2009 636.9062 638.2651 638.7389 639.7139 642.1967 642.3879 643.2073 644.9120 647.6065 650.4507 651.2080 652.0748 659.4635 1199.7711 1205.1831 1209.8896 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 -0.283407 -0.480406 -0.278349 0.134461 0.019359 -0.123284 -0.261424 -0.287376 -0.274979 0.419490 -0.034885 -0.224241 -0.252977 0.069181 -0.114406 -0.257189 -0.037135 0.168108 0.001331 0.000640 -0.191928 -0.192536 -0.151497 -0.152389 -0.167333 0.092870 0.087331 0.094966 0.087943 0.097967 0.098433 0.092997 0.094187 0.118802 0.088425 0.093726 0.092726 0.095312 0.095728 0.089538 0.117225 0.119874 0.159577 0.174925 0.103733 0.105589 0.138885 0.141176 0.156816 0.156709 0.157706 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 8.2834 8.4804 8.2783 5.8655 5.9806 6.1233 6.2614 6.2874 6.2750 5.5805 6.0349 6.2242 6.2530 5.9308 6.1144 6.2572 6.0371 5.8319 5.9987 5.9994 6.1919 6.1925 6.1515 6.1524 6.1673 0.9071 0.9127 0.9050 0.9121 0.9020 0.9016 0.9070 0.9058 0.8812 0.9116 0.9063 0.9073 0.9047 0.9043 0.9105 0.8828 0.8801 0.8404 0.8251 0.8963 0.8944 0.8611 0.8588 0.8432 0.8433 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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1.0008 1.0089 1.0083 0.9958 0.9965 0.9973 0.9976 1.0087 1.0089 0.9973 1.0142 0.9942 1.0093 1.0036 1.0043 1.0040 0.9907 0.9910 0.9903 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 1.1942 0.8612 1.8764 1.1329 1.0520 0.8715 0.8864 0.9443 0.9397 0.9392 0.9741 1.0036 1.0287 1.0236 0.9963 0.9856 0.9906 0.9942 0.9870 0.9906 1.8491 0.9857 0.9657 0.9641 0.9997 0.9806 0.9823 0.9822 0.9845 1.0042 0.9030 1.0288 0.9840 1.2120 1.6883 1.6652 0.9406 0.9697 0.9601 0.8514 1.0145 0.9898 1.3660 1.3531 1.4411 0.9931 1.4370 0.9940 1.4045 0.9819 1.4076 0.9818 0.9793 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 -0.022149481 -1079.776417095364 22.94481 -22.47749 0.46732 20.11515 -20.19347 -0.07831 -5.48055 4.90307 -0.57748 0.74699 1.89871