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 51 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 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 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 3 324.2442999999998 AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.1305,-2.0412,-1.6561;-.6238,-.0582,-.949;3.9307,1.817,.5972;-2.3357,-2.0362,.8528;-3.1997,-1.3526,-.1643;-1.9359,-2.0351,-.6168;-2.7775,-3.3658,1.4096;-1.582,-1.1932,1.851;-4.5092,-1.91,-.5878;-.7757,-1.2524,-1.0757;-5.6944,-1.5208,-.111;-6.972,-2.1199,-.6137;-5.8557,-.4728,.9464;1.3777,-1.4532,-2.044;2.2036,-1.0833,-.8442;2.6789,.2127,-.7029;2.485,-2.0345,.1338;3.4136,.5586,.4242;3.2315,-1.6806,1.2462;3.6924,-.3805,1.4043;3.1837,2.928,.3008;3.8904,4.0588,-.0879;1.8001,2.9688,.4307;3.2069,5.2369,-.3491;1.1299,4.1526,.1543;1.8242,5.2896,-.2359;-3.1413,-.2683,-.1352;-2.0552,-2.9917,-1.1149;-3.4839,-3.2189,2.2294;-1.924,-3.9198,1.8046;-3.2628,-3.9929,.6624;-1.3706,-.1877,1.4929;-.6343,-1.6611,2.1257;-2.1742,-1.0934,2.7626;-4.4888,-2.6909,-1.3429;-7.6247,-1.3515,-1.0361;-7.5329,-2.5856,.2006;-6.7993,-2.8743,-1.3809;-6.4396,-.8629,1.7837;-6.4104,.3869,.5613;-4.9083,-.1113,1.343;1.2145,-.5919,-2.6941;1.8705,-2.2266,-2.632;2.4625,.9482,-1.4685;2.1248,-3.0502,.0287;3.4518,-2.4184,2.006;4.2659,-.0992,2.2781;4.9681,4.0149,-.1816;1.2397,2.0963,.7415;3.7621,6.1153,-.6508;.0527,4.1819,.2532;1.293,6.2078,-.4475; 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 1560 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 188 Dim 1170 ENuc 2232.3990823707 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) 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 6.782e-06 Time for diagonalization 0.268 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.236 sec Total time needed 0.509 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 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 1 324.2442999999998 AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.1305,-2.0412,-1.6561;-.6238,-.0582,-.949;3.9307,1.817,.5972;-2.3357,-2.0362,.8528;-3.1997,-1.3526,-.1643;-1.9359,-2.0351,-.6168;-2.7775,-3.3658,1.4096;-1.582,-1.1932,1.851;-4.5092,-1.91,-.5878;-.7757,-1.2524,-1.0757;-5.6944,-1.5208,-.111;-6.972,-2.1199,-.6137;-5.8557,-.4728,.9464;1.3777,-1.4532,-2.044;2.2036,-1.0833,-.8442;2.6789,.2127,-.7029;2.485,-2.0345,.1338;3.4136,.5586,.4242;3.2315,-1.6806,1.2462;3.6924,-.3805,1.4043;3.1837,2.928,.3008;3.8904,4.0588,-.0879;1.8001,2.9688,.4307;3.2069,5.2369,-.3491;1.1299,4.1526,.1543;1.8242,5.2896,-.2359;-3.1413,-.2683,-.1352;-2.0552,-2.9917,-1.1149;-3.4839,-3.2189,2.2294;-1.924,-3.9198,1.8046;-3.2627,-3.9929,.6624;-1.3706,-.1877,1.4929;-.6343,-1.6611,2.1257;-2.1742,-1.0934,2.7626;-4.4888,-2.6909,-1.3429;-7.6247,-1.3515,-1.0361;-7.5329,-2.5856,.2006;-6.7993,-2.8743,-1.3809;-6.4396,-.8629,1.7837;-6.4104,.3869,.5613;-4.9083,-.1113,1.343;1.2145,-.5919,-2.6941;1.8705,-2.2266,-2.632;2.4625,.9482,-1.4685;2.1248,-3.0502,.0287;3.4518,-2.4184,2.006;4.2659,-.0992,2.2781;4.9681,4.0149,-.1816;1.2397,2.0963,.7415;3.7621,6.1153,-.6508;.0527,4.1819,.2532;1.293,6.2078,-.4475; 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 "WATER" 324.2442999999998 AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.1305,-2.0412,-1.6561;-.6238,-.0582,-.949;3.9307,1.817,.5972;-2.3357,-2.0362,.8528;-3.1997,-1.3526,-.1643;-1.9359,-2.0351,-.6168;-2.7775,-3.3658,1.4096;-1.582,-1.1932,1.851;-4.5092,-1.91,-.5878;-.7757,-1.2524,-1.0757;-5.6944,-1.5208,-.111;-6.972,-2.1199,-.6137;-5.8557,-.4728,.9464;1.3777,-1.4532,-2.044;2.2036,-1.0833,-.8442;2.6789,.2127,-.7029;2.485,-2.0345,.1338;3.4136,.5586,.4242;3.2315,-1.6806,1.2462;3.6924,-.3805,1.4043;3.1837,2.928,.3008;3.8904,4.0588,-.0879;1.8001,2.9688,.4307;3.2069,5.2369,-.3491;1.1299,4.1526,.1543;1.8242,5.2896,-.2359;-3.1413,-.2683,-.1352;-2.0552,-2.9917,-1.1149;-3.4839,-3.2189,2.2294;-1.924,-3.9198,1.8046;-3.2628,-3.9929,.6624;-1.3706,-.1877,1.4929;-.6343,-1.6611,2.1257;-2.1742,-1.0934,2.7626;-4.4888,-2.6909,-1.3429;-7.6247,-1.3515,-1.0361;-7.5329,-2.5856,.2006;-6.7993,-2.8743,-1.3809;-6.4396,-.8629,1.7837;-6.4104,.3869,.5613;-4.9083,-.1113,1.343;1.2145,-.5919,-2.6941;1.8705,-2.2266,-2.632;2.4625,.9482,-1.4685;2.1248,-3.0502,.0287;3.4518,-2.4184,2.006;4.2659,-.0992,2.2781;4.9681,4.0149,-.1816;1.2397,2.0963,.7415;3.7621,6.1153,-.6508;.0527,4.1819,.2532;1.293,6.2078,-.4475; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 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 3112 GEPOL Volume 2500.2972 GEPOL Surface-area 1477.1480 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1117.85532485 2232.39908237 -3350.25440722 -5954.91887504 2604.66446782 -0.02942075 -2230.66020179 1112.80487694 2.00453848 94.000156937738 94.000156937738 188.000313875475 -110.227544006946 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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15.7203 15.7700 15.8180 15.8679 15.9353 16.0197 16.0830 16.2788 16.2889 16.3617 16.4579 16.5053 16.6934 16.7928 16.8606 17.0262 17.0597 17.1806 17.2586 17.4103 17.6284 17.6962 17.8878 17.9453 17.9855 18.2507 18.4215 18.5005 18.7720 19.0140 19.1872 19.3142 19.4610 19.5154 19.6626 19.7452 19.8187 19.9536 20.0734 20.2410 20.4320 20.5034 20.5571 20.6505 20.7457 20.8577 20.9979 21.1946 21.2422 21.3470 21.4640 21.6759 21.7671 21.8916 21.9237 22.1039 22.3152 22.4805 22.5218 22.8192 23.0457 23.1217 23.2039 23.4018 23.5978 23.7399 23.8552 24.0121 24.1371 24.3219 24.4654 24.6130 24.6417 24.7931 24.9573 24.9975 25.1627 25.2678 25.4604 25.6380 25.7192 25.9769 26.1830 26.2595 26.5232 26.6758 26.8845 27.1022 27.1727 27.2293 27.3920 27.5562 27.6086 27.6807 27.7989 28.1030 28.2500 28.4344 28.4795 28.6894 28.7269 28.8062 28.8593 28.9971 29.0325 29.2134 29.3893 29.4153 29.5266 29.6245 29.7169 29.9327 29.9871 30.0413 30.1661 30.2945 30.4336 30.5512 30.5815 30.8654 30.9832 31.1889 31.2954 31.4513 31.5309 31.6619 31.7406 31.8669 32.0904 32.2208 32.3011 32.5279 32.5811 32.6217 32.8913 32.9640 33.2557 33.3132 33.4221 33.4709 33.6000 33.7971 33.9958 34.1912 34.2597 34.3201 34.5405 34.6824 34.8120 35.1027 35.1666 35.2162 35.3531 35.4776 35.5868 35.7689 35.9443 35.9949 36.0214 36.2434 36.5130 36.6342 36.7240 36.9077 36.9673 37.0640 37.2301 37.3237 37.4171 37.5152 37.6818 37.9374 37.9652 38.0855 38.1443 38.2554 38.3822 38.4324 38.5702 38.7253 38.8448 38.9002 39.0154 39.0672 39.2252 39.3295 39.5516 39.6314 39.8753 39.9631 40.1120 40.1698 40.4347 40.6561 40.6858 40.8605 41.0097 41.1618 41.2554 41.3931 41.5127 41.5809 41.8163 41.9532 42.0605 42.0970 42.2739 42.4178 42.4999 42.5931 42.7400 42.8254 42.9009 43.0070 43.1245 43.2421 43.3218 43.4249 43.5526 43.7418 43.8492 43.8784 44.0021 44.2152 44.3273 44.5165 44.6819 44.7296 44.9827 45.0649 45.2406 45.3121 45.4566 45.5981 45.7995 45.8800 45.9003 46.0671 46.2478 46.4255 46.4596 46.4838 46.6563 46.7940 46.8858 47.0718 47.2113 47.3388 47.4418 47.7885 47.8825 48.0110 48.1097 48.2407 48.5148 48.6977 48.8051 48.8760 49.0936 49.3379 49.4455 49.5816 49.6545 49.8943 50.0630 50.1611 50.4337 50.6282 50.8343 51.3461 51.3711 51.5517 51.7314 52.0222 52.4787 52.6125 52.8237 52.9015 52.9866 53.1878 53.5464 53.6530 53.7513 54.5007 54.8032 54.9971 55.0879 55.4283 55.7221 55.9523 56.3014 56.4208 56.6253 56.9213 56.9699 57.1157 57.3068 57.4471 57.7827 57.9446 57.9617 58.1709 58.4577 58.7003 58.8803 59.1369 59.5536 59.9256 59.9463 60.1073 60.2891 60.3732 60.7552 60.8556 60.9654 61.2651 61.6800 62.2703 62.4208 62.8182 62.9928 63.1246 63.3167 63.5650 63.7587 63.8557 64.2046 64.5918 64.6651 64.9652 65.2497 65.4000 65.5958 66.0054 66.1248 66.4310 66.7464 66.8836 67.0664 67.2453 67.5419 67.7217 67.8883 68.1674 68.3544 68.4659 68.8057 69.0942 69.5906 69.6467 69.8878 70.1477 70.4302 70.7609 70.9405 71.2648 71.6401 71.7302 71.8649 72.0861 72.7973 72.8759 73.0630 73.1851 73.4219 73.4557 73.7301 74.1643 74.2804 74.4757 74.6677 74.7785 74.8192 75.1429 75.2142 75.3370 75.5255 75.9632 76.0679 76.2637 76.3791 76.6062 76.6738 76.7918 76.8525 77.3148 77.4248 77.5274 77.6441 77.7892 77.9946 78.1867 78.3042 78.3798 78.5432 78.7203 78.8587 78.9612 79.0886 79.1795 79.3221 79.4034 79.5080 79.6007 79.6073 79.7181 79.7341 79.8769 80.1104 80.3570 80.4766 80.5514 80.7167 80.8088 80.9364 81.2185 81.4703 81.5786 81.6905 81.8209 82.0374 82.1292 82.2011 82.2326 82.3921 82.5338 82.6484 82.7495 82.9134 83.1206 83.2036 83.3706 83.4140 83.5278 83.6777 83.8384 83.9066 84.1613 84.2540 84.4444 84.5198 84.6112 84.7157 84.9017 84.9698 85.0789 85.2040 85.2382 85.2786 85.4443 85.6016 85.6855 85.7822 85.8864 86.0455 86.0734 86.2017 86.2658 86.2899 86.5691 86.6781 86.7639 86.9302 86.9768 87.2348 87.4385 87.5516 87.6966 87.8004 87.9229 87.9932 88.1236 88.2174 88.4188 88.4612 88.5615 88.8201 88.8574 88.9304 89.1343 89.1709 89.3203 89.4233 89.5163 89.7206 89.9900 90.1819 90.2616 90.2849 90.4588 90.4868 90.6249 90.9430 91.1124 91.2323 91.3986 91.5899 91.7624 92.0078 92.0636 92.2694 92.3404 92.4564 92.5272 92.6593 92.7549 92.8789 93.0447 93.1575 93.2048 93.2827 93.3085 93.3451 93.5200 93.5504 93.6332 93.6939 93.9116 94.1124 94.1961 94.2661 94.3617 94.5593 94.7005 94.7409 94.9178 95.0006 95.1698 95.2271 95.2988 95.3509 95.5253 95.7068 95.7413 95.8954 96.0782 96.2630 96.4474 96.7418 96.7977 96.8572 96.9273 97.1124 97.1707 97.2891 97.4094 97.4849 97.7005 97.7746 98.0063 98.1695 98.2900 98.3477 98.4635 98.5515 98.7189 98.9051 99.0482 99.1694 99.2377 99.3113 99.4806 99.6081 99.6783 99.7635 100.1262 100.2520 100.3976 100.5926 100.6398 100.8654 100.9912 101.0797 101.3068 101.5230 101.7164 101.8326 101.8592 102.1641 102.6097 102.6134 102.7014 102.8334 102.9484 103.2431 103.4470 103.7817 103.8557 104.0412 104.2047 104.3538 104.5256 104.5982 104.6989 104.8848 105.0690 105.2586 105.4349 105.5102 105.6444 105.8053 105.8558 105.9060 105.9992 106.1830 106.2814 106.4742 106.5523 106.5915 106.7557 106.9540 107.0241 107.1694 107.2721 107.5442 107.6592 107.7260 107.8305 108.0058 108.1783 108.3652 108.6265 108.8648 108.9495 109.1300 109.2862 109.4732 109.5353 109.6171 109.6909 109.8900 109.9443 110.1046 110.2293 110.3638 110.5169 110.5589 110.7817 110.9363 111.0992 111.2717 111.4154 111.5709 111.8768 111.9263 112.0857 112.3333 112.5119 112.6035 112.8448 113.2864 113.3147 113.3711 113.6202 113.7024 113.8898 113.9019 114.2332 114.3350 114.5224 114.5641 114.7698 114.9337 115.0276 115.0749 115.2543 115.3107 115.5402 115.6269 115.8975 116.0648 116.0875 116.3253 116.3498 116.5155 116.6891 116.7818 116.9773 117.1461 117.1916 117.2698 117.3288 117.4411 117.5950 117.6679 117.7577 117.9322 117.9911 118.0515 118.2808 118.4986 118.5433 118.5907 118.7862 118.8194 118.9567 119.0138 119.2653 119.3561 119.4065 119.5196 119.5970 120.0902 120.1440 120.3536 120.4096 120.6315 120.6885 120.7218 120.9869 121.2664 121.4141 121.6241 121.7209 122.0842 122.1210 122.2458 122.5479 122.7375 122.9107 122.9254 123.2446 123.3825 123.6921 124.0705 124.1497 124.6223 124.8690 125.0453 125.3028 125.3203 125.7266 125.9614 126.0619 126.4499 126.4801 126.7133 126.7813 127.7253 127.9080 128.1805 128.4645 128.8072 129.0263 129.1132 129.2964 129.3200 129.5293 129.6909 129.7203 129.8772 129.9424 130.2895 130.3822 130.5094 130.6022 130.7767 131.0686 131.1255 131.2227 131.3539 131.6153 131.7601 131.7968 131.9573 132.1150 132.2230 132.5308 132.8906 133.0811 133.4408 133.6172 133.7748 133.8101 134.2950 134.4433 134.6910 135.1149 135.2081 135.2534 135.3928 135.7305 135.9747 135.9905 136.3574 136.6276 137.1236 137.5171 138.0359 138.0992 138.5218 138.7587 138.9598 139.2317 139.5383 139.6233 139.9520 139.9882 140.4577 140.5744 140.9878 141.3699 141.5127 141.6345 141.9198 142.4125 142.6772 143.0294 143.2146 143.7220 144.2191 144.4032 144.4882 144.5652 144.6280 144.8700 145.1032 145.1586 145.4389 145.5320 145.7487 145.8909 145.9472 146.1248 146.3456 146.4393 146.7878 147.0960 147.3025 147.5785 147.8270 147.9057 148.0889 148.2032 148.2831 148.3548 148.5259 148.8773 149.1052 149.3174 149.4428 149.5119 149.9411 149.9678 150.3228 150.4754 150.5165 150.7048 151.1100 151.6533 151.7144 151.8281 151.9140 152.3471 152.4977 152.8012 152.9535 153.4149 153.6798 154.0172 154.4476 154.5842 154.7041 154.8169 155.4155 156.1561 156.2558 156.5918 156.7772 156.8185 156.8905 157.1899 157.6961 157.9804 158.0979 158.1863 158.7096 159.1264 159.7392 159.9023 160.0202 160.2262 160.3941 160.8071 161.3986 161.7900 161.9140 162.7042 163.5599 164.2012 164.5591 166.5838 167.0841 168.7151 170.1702 171.1556 171.9890 172.8186 172.9789 174.3794 176.0966 177.8834 178.1725 179.6990 180.5033 182.0391 185.3015 186.2702 186.7672 187.5193 189.1249 189.3219 192.1030 192.4098 193.4513 194.9612 196.3688 199.2094 202.1664 204.6996 206.5730 206.8423 617.9525 620.1506 622.5285 627.8668 630.8119 631.0349 631.8598 634.0699 634.3112 635.1498 635.5558 636.7640 637.6653 638.7874 640.1837 642.5912 643.0940 644.9712 648.2013 650.8557 651.1153 657.2342 658.0420 1199.9955 1209.9062 1214.7442 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 51 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 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 -0.289726 -0.494407 -0.340049 0.143027 -0.009370 -0.115766 -0.274184 -0.291631 -0.268399 0.410770 -0.034874 -0.230925 -0.251480 0.096056 0.042106 -0.229309 -0.271297 0.301713 -0.105256 -0.256552 0.311815 -0.263822 -0.202533 -0.120338 -0.154370 -0.195496 0.098717 0.094019 0.097331 0.100246 0.092659 0.090454 0.098786 0.099992 0.124037 0.095143 0.094560 0.090113 0.096255 0.101725 0.087491 0.116892 0.127484 0.146788 0.142639 0.160944 0.149247 0.146971 0.157498 0.161131 0.162178 0.160996 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 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 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 8.2897 8.4944 8.3400 5.8570 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