Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 53 Cl O O N N N 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 H H 1 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 349.6858999999997 AuxInfo=1/0/N:25,24,15,16,23,19,12,14,10,18,13,17,26,8,9,7,22,11,21,20,1,4,6,5,3,2/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:54nClOONN2N2C3C3C3CC3C3CC3CCCCCC3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s2s9;s7;s3s10;s11s12;s8;s9;s2;s4s17;s3;s4s5;s1s20;s6s21;s22;s19;s23;s5s6;s10;s10;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s4;s19;s19;s23;s23;s24;s24;s24;s25;s25;s25;s26;/rC:-.1426,-.2583,-2.225;3.2252,1.648,1.0702;-4.4225,.7904,.1926;2.6965,-.0946,-1.2982;2.7873,-2.2297,-.4563;.9148,-3.6681,-.4921;-.9146,1.3942,1.4344;-.3067,2.524,.8699;1.0887,2.5823,.7226;-2.4089,1.2401,1.5413;1.8734,1.5147,1.1708;-.1012,.3506,1.865;-3.0162,.8428,.1946;1.2756,.4017,1.7499;-1.1189,3.6924,.3858;1.7208,3.785,.0817;4.0229,.5302,.7176;3.9997,.2498,-.7766;-4.9732,-.3281,.8555;2.0916,-1.2654,-1.058;.7441,-1.5067,-1.4147;.179,-2.7224,-1.0991;-1.2561,-3.0735,-1.3435;-6.4587,-.3746,.5828;-2.0148,-3.2106,-.0261;2.1653,-3.3701,-.219;-2.8848,2.1586,1.8942;-2.6298,.4734,2.2877;-.5552,-.5269,2.311;-2.5924,-.1197,-.1236;-2.7383,1.5775,-.5653;1.8668,-.4263,2.1188;-.7278,4.6358,.7706;-1.101,3.7696,-.7042;-2.1625,3.6346,.6854;1.6362,4.67,.7175;2.7774,3.6404,-.1266;1.2339,4.0325,-.8632;5.0435,.7905,1.0029;3.753,-.3636,1.2835;4.7115,-.5501,-.9857;4.3396,1.1298,-1.3226;2.138,.6609,-1.6607;-4.7978,-.2781,1.9376;-4.4974,-1.2532,.5009;-1.2865,-4.025,-1.8792;-1.7449,-2.3375,-1.9789;-6.6661,-.4797,-.4832;-6.9028,-1.2287,1.0949;-6.96,.5251,.9429;-3.059,-3.462,-.2132;-1.5874,-3.9977,.5947;-1.9905,-2.2819,.5454;2.7574,-4.1442,.2576; 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 1584 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 202 Dim 1209 ENuc 2691.3300517039 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 2.834e-06 Time for diagonalization 0.240 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.235 sec Total time needed 0.481 sec 17 8 8 7 7 7 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 1 1 349.6858999999997 AuxInfo=1/0/N:25,24,15,16,23,19,12,14,10,18,13,17,26,8,9,7,22,11,21,20,1,4,6,5,3,2/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:54nClOONN2N2C3C3C3CC3C3CC3CCCCCC3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s2s9;s7;s3s10;s11s12;s8;s9;s2;s4s17;s3;s4s5;s1s20;s6s21;s22;s19;s23;s5s6;s10;s10;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s4;s19;s19;s23;s23;s24;s24;s24;s25;s25;s25;s26;/rC:-.1426,-.2583,-2.225;3.2252,1.648,1.0702;-4.4225,.7904,.1926;2.6965,-.0946,-1.2982;2.7873,-2.2297,-.4563;.9148,-3.6681,-.4921;-.9146,1.3942,1.4344;-.3067,2.524,.8699;1.0887,2.5823,.7226;-2.4089,1.2401,1.5413;1.8734,1.5147,1.1708;-.1012,.3506,1.865;-3.0162,.8428,.1946;1.2756,.4017,1.7499;-1.1189,3.6924,.3858;1.7208,3.785,.0817;4.0229,.5302,.7176;3.9997,.2498,-.7766;-4.9732,-.3281,.8555;2.0916,-1.2654,-1.058;.7441,-1.5067,-1.4147;.179,-2.7224,-1.0991;-1.2561,-3.0735,-1.3435;-6.4587,-.3746,.5828;-2.0148,-3.2106,-.0261;2.1653,-3.3701,-.219;-2.8848,2.1586,1.8942;-2.6298,.4734,2.2877;-.5552,-.5269,2.311;-2.5924,-.1197,-.1236;-2.7383,1.5775,-.5653;1.8668,-.4263,2.1188;-.7278,4.6358,.7706;-1.101,3.7696,-.7042;-2.1625,3.6346,.6854;1.6362,4.67,.7175;2.7774,3.6404,-.1266;1.2339,4.0325,-.8632;5.0435,.7905,1.0029;3.753,-.3636,1.2835;4.7115,-.5501,-.9857;4.3396,1.1298,-1.3226;2.138,.6609,-1.6607;-4.7978,-.2781,1.9376;-4.4974,-1.2532,.5009;-1.2865,-4.025,-1.8792;-1.7449,-2.3375,-1.9789;-6.6661,-.4797,-.4832;-6.9028,-1.2287,1.0949;-6.96,.5251,.9429;-3.059,-3.462,-.2132;-1.5874,-3.9977,.5947;-1.9905,-2.2819,.5454;2.7574,-4.1442,.2576; 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" 349.6858999999997 AuxInfo=1/0/N:25,24,15,16,23,19,12,14,10,18,13,17,26,8,9,7,22,11,21,20,1,4,6,5,3,2/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:54nClOONN2N2C3C3C3CC3C3CC3CCCCCC3C3C3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s2s9;s7;s3s10;s11s12;s8;s9;s2;s4s17;s3;s4s5;s1s20;s6s21;s22;s19;s23;s5s6;s10;s10;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s4;s19;s19;s23;s23;s24;s24;s24;s25;s25;s25;s26;/rC:-.1426,-.2583,-2.225;3.2252,1.648,1.0702;-4.4225,.7904,.1926;2.6965,-.0946,-1.2982;2.7873,-2.2297,-.4563;.9148,-3.6681,-.4921;-.9146,1.3942,1.4344;-.3067,2.524,.8699;1.0887,2.5823,.7226;-2.4089,1.2401,1.5413;1.8734,1.5147,1.1708;-.1012,.3506,1.865;-3.0162,.8428,.1946;1.2756,.4017,1.7499;-1.1189,3.6924,.3858;1.7208,3.785,.0817;4.0229,.5302,.7176;3.9997,.2498,-.7766;-4.9732,-.3281,.8555;2.0916,-1.2654,-1.058;.7441,-1.5067,-1.4147;.179,-2.7224,-1.0991;-1.2561,-3.0735,-1.3435;-6.4587,-.3746,.5828;-2.0148,-3.2106,-.0261;2.1653,-3.3701,-.219;-2.8848,2.1586,1.8942;-2.6298,.4734,2.2877;-.5552,-.5269,2.311;-2.5924,-.1197,-.1236;-2.7383,1.5775,-.5653;1.8668,-.4263,2.1188;-.7278,4.6358,.7706;-1.101,3.7696,-.7042;-2.1625,3.6346,.6854;1.6362,4.67,.7175;2.7774,3.6404,-.1266;1.2339,4.0325,-.8632;5.0435,.7905,1.0029;3.753,-.3636,1.2835;4.7115,-.5501,-.9857;4.3396,1.1298,-1.3226;2.138,.6609,-1.6607;-4.7978,-.2781,1.9376;-4.4974,-1.2532,.5009;-1.2865,-4.025,-1.8792;-1.7449,-2.3375,-1.9789;-6.6661,-.4797,-.4832;-6.9028,-1.2287,1.0949;-6.96,.5251,.9429;-3.059,-3.462,-.2132;-1.5874,-3.9977,.5947;-1.9905,-2.2819,.5454;2.7574,-4.1442,.2576; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O N C H 2.3800 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 3081 GEPOL Volume 2751.7587 GEPOL Surface-area 1500.9196 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1554.03699513 2691.33005170 -4245.36704684 -7474.39902186 3229.03197503 -0.02629819 -3102.43238813 1548.39539300 2.00364352 100.999735749717 100.999735749717 201.999471499434 -128.881394090090 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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1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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9.3647 9.4486 9.5479 9.6181 9.7261 9.8192 10.0166 10.1706 10.2327 10.4567 10.4949 10.5876 10.6723 10.7515 10.8874 11.0494 11.1988 11.2573 11.4053 11.5408 11.6363 11.7940 11.9289 12.0279 12.0604 12.1625 12.2589 12.3009 12.3893 12.4612 12.5616 12.6603 12.7769 12.9295 13.0294 13.0808 13.1077 13.1877 13.3650 13.4914 13.6224 13.6610 13.6819 13.8090 13.9238 13.9942 14.0432 14.1248 14.2646 14.3209 14.3874 14.5025 14.5642 14.6229 14.7684 14.8464 14.8797 14.9989 15.0425 15.0573 15.1067 15.1726 15.3003 15.3604 15.4138 15.5728 15.5863 15.7617 15.8951 15.9283 16.0036 16.0752 16.1167 16.2334 16.3281 16.4683 16.5881 16.7230 16.7893 16.8604 17.0243 17.1578 17.2264 17.2971 17.4007 17.4629 17.6601 17.7900 17.9042 18.0176 18.1994 18.2598 18.3940 18.4417 18.5458 18.7409 18.8705 19.0410 19.1133 19.3018 19.5659 19.6452 19.7829 19.7921 19.8675 20.1032 20.2566 20.2875 20.3899 20.6900 20.8261 20.9264 21.0021 21.0552 21.2107 21.2260 21.3812 21.5062 21.6118 21.7128 22.1285 22.2205 22.3506 22.4479 22.5753 22.6233 22.7507 22.9905 23.1733 23.2970 23.4329 23.4852 23.6120 23.7760 23.8820 23.9930 24.1872 24.3047 24.4918 24.5728 24.6313 24.7521 24.8965 25.1718 25.2697 25.4079 25.4591 25.8015 25.9801 26.0371 26.1442 26.2929 26.3722 26.4830 26.6379 26.7723 26.8610 26.9995 27.1546 27.2167 27.4347 27.5582 27.6734 27.8094 28.1137 28.2170 28.2701 28.5219 28.7428 28.8383 28.9260 29.0375 29.1469 29.2105 29.3394 29.3950 29.5308 29.5849 29.7608 29.9212 30.1140 30.1559 30.3898 30.5805 30.6554 30.7469 30.8596 30.8917 30.9680 31.1573 31.3578 31.4884 31.6311 31.7128 31.7863 31.9189 31.9944 32.2011 32.2816 32.5251 32.6106 32.7164 32.7579 32.9792 33.1173 33.2146 33.3489 33.4294 33.4564 33.5048 33.6625 33.8563 34.0016 34.0962 34.2198 34.2487 34.4657 34.5627 34.6600 34.8199 34.8850 35.1452 35.2068 35.3638 35.4938 35.7446 35.7897 35.9848 36.0385 36.1183 36.4931 36.5899 36.6625 36.7655 36.9252 37.1242 37.1887 37.2908 37.3139 37.6290 38.0217 38.1083 38.1992 38.4433 38.4935 38.6067 38.7474 38.8621 39.0375 39.1671 39.3782 39.3988 39.5911 39.7748 39.8625 39.9779 40.0422 40.1761 40.4791 40.5721 40.7956 40.8821 40.9395 40.9940 41.2903 41.4130 41.5657 41.7083 41.7846 41.9971 42.0375 42.1009 42.2668 42.3978 42.4721 42.5718 42.6986 42.7373 42.9033 42.9937 43.0666 43.1785 43.3154 43.3286 43.3829 43.6065 43.7996 43.8817 43.9166 44.0758 44.1332 44.2103 44.3536 44.4304 44.5678 44.6980 44.9269 45.0231 45.0540 45.2541 45.4380 45.4579 45.5910 45.6435 45.7320 45.9673 45.9899 46.1459 46.3909 46.4974 46.6228 46.6478 46.6921 47.0553 47.2142 47.3159 47.4202 47.6003 47.8190 48.0557 48.2017 48.2623 48.3642 48.4562 48.8101 48.8251 49.1048 49.2782 49.3419 49.5444 49.7873 49.8974 50.1205 50.2107 50.3238 50.6198 50.7931 50.8336 51.2509 51.4686 51.6164 51.7844 52.1124 52.2639 52.4583 52.5385 53.2297 53.3435 53.4312 53.7552 53.7783 54.1617 54.3231 54.4231 54.5870 54.8156 55.0324 55.0986 55.5364 55.7227 55.9193 56.2221 56.3310 56.5949 57.0061 57.0564 57.1711 57.5536 57.6410 57.8260 58.0502 58.1946 58.4213 58.5197 58.6296 59.1513 59.1966 59.4020 59.4223 59.6860 59.8038 59.9849 60.0543 60.2956 60.5087 60.6791 60.8508 60.9717 61.2687 61.5817 61.6240 61.7527 61.9449 62.0755 62.5201 62.7105 62.8398 62.9366 63.0127 63.3586 63.7988 63.9335 64.1434 64.5034 64.6970 65.0124 65.0406 65.3684 65.5710 65.8351 65.9740 66.1322 66.2533 66.4826 66.7899 66.9470 67.1511 67.3519 67.9624 68.1586 68.4250 68.5003 68.9586 69.3641 69.4865 69.9839 70.1010 70.5132 70.6965 70.8658 71.1015 71.1444 71.4043 71.6367 71.7715 71.8787 72.1146 72.3273 72.6159 72.7624 72.7810 72.9222 73.1265 73.2388 73.2991 73.5106 73.5931 73.9362 74.2295 74.4227 74.5271 74.6086 74.7319 74.9857 75.0112 75.1399 75.2263 75.6256 75.7620 75.8467 75.9494 76.0794 76.5676 76.9767 77.0840 77.1400 77.4163 77.5301 77.8043 77.9285 77.9932 78.1362 78.2858 78.5793 78.6731 78.9546 79.0533 79.3505 79.4612 79.6806 79.9091 80.0463 80.2108 80.2869 80.3696 80.4096 80.7145 80.7819 80.9805 81.0878 81.1758 81.1972 81.3570 81.5211 81.5704 81.6967 81.7184 81.9242 82.0090 82.1145 82.1586 82.1665 82.3290 82.5821 82.7133 82.8276 83.1131 83.1982 83.3873 83.5031 83.5440 83.6156 83.7642 83.9433 84.0919 84.1397 84.3367 84.5138 84.5878 84.8225 84.9347 85.0179 85.2134 85.2377 85.3232 85.3530 85.5319 85.7171 85.8804 85.9052 86.0611 86.1969 86.3013 86.4125 86.5384 86.5902 86.8062 86.9053 86.9826 87.0627 87.1560 87.3094 87.3863 87.5498 87.6835 87.7533 87.7756 87.8271 88.0579 88.1916 88.3714 88.4821 88.5667 88.5917 88.7606 88.8446 88.9854 89.1535 89.2410 89.3440 89.5132 89.6319 89.6731 89.8734 89.9389 90.0675 90.2476 90.3461 90.4717 90.6063 90.7103 90.9095 90.9299 91.1497 91.2323 91.3478 91.5124 91.7184 91.7722 91.9095 92.0861 92.2082 92.4261 92.5788 92.8170 92.9112 93.0880 93.1553 93.2380 93.3672 93.6613 93.7542 93.7951 94.0786 94.2296 94.3252 94.4764 94.6715 94.8733 94.9822 95.0249 95.3889 95.7115 95.8980 95.9063 96.1580 96.2598 96.3250 96.5467 96.6173 96.7409 96.8828 97.0725 97.1090 97.3634 97.4547 97.4756 97.7448 97.8690 97.9464 98.1745 98.3452 98.4491 98.4977 98.7084 98.7514 98.9396 99.0001 99.0133 99.2348 99.3315 99.4684 99.6519 99.8128 99.8881 100.0949 100.2723 100.3968 100.6017 100.6955 100.8347 100.8912 101.1972 101.2680 101.4078 101.4349 101.6697 101.7539 101.8582 101.9208 102.1029 102.1298 102.2624 102.4531 102.5602 102.8158 102.8804 102.9608 103.0926 103.1418 103.3461 103.5235 103.6997 103.7640 103.9398 104.2413 104.2859 104.5500 104.5676 104.9161 105.1049 105.2264 105.3267 105.3485 105.6062 105.7938 105.8711 105.9755 106.1181 106.3735 106.5086 106.6243 106.8838 107.0322 107.1605 107.2008 107.4620 107.5924 107.6673 107.8538 107.9530 108.1399 108.2476 108.4372 108.6301 108.7518 108.8622 109.1239 109.2070 109.3118 109.4430 109.5104 109.6126 109.7962 109.9820 110.1155 110.1308 110.4048 110.4824 110.6539 110.7914 110.9680 110.9745 111.0922 111.2656 111.4247 111.5798 111.6536 111.8983 112.1284 112.2234 112.3257 112.4227 112.5414 112.6838 112.8033 112.9565 113.2116 113.2505 113.3407 113.4586 113.6158 113.7434 113.8015 114.0708 114.2570 114.4577 114.4974 114.6185 114.6967 114.8376 114.9278 115.1350 115.2872 115.3146 115.4681 115.6075 115.7268 115.9193 116.0705 116.1259 116.2625 116.3260 116.4946 116.7464 116.8219 117.0225 117.0610 117.3074 117.4309 117.4642 117.6567 117.8859 118.1187 118.1283 118.2198 118.4535 118.6627 118.7392 119.0366 119.0489 119.1733 119.2515 119.5374 119.7002 119.7815 120.1513 120.2647 120.3850 120.5587 120.6054 120.8948 121.0136 121.0369 121.3807 121.4548 121.5318 121.6046 121.8149 121.9469 122.1129 122.4517 122.5985 122.7435 122.8136 123.0245 123.1107 123.1348 123.3093 123.7186 123.8326 124.1008 124.2329 124.6137 124.6737 124.8105 125.0572 125.1587 125.5747 125.7954 126.0550 126.1848 126.2977 126.6026 126.9236 127.0515 127.2008 127.4466 127.6886 127.8763 127.9746 128.3468 128.6415 128.6789 128.8579 129.1779 129.2691 129.7186 130.1553 130.3517 130.6826 130.7792 131.0358 131.2026 131.2706 131.4948 131.7480 131.8226 132.1026 132.1859 132.2743 132.5214 132.7783 133.0564 133.2230 133.6455 133.7279 134.0510 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156.4247 156.7925 157.1346 157.3607 157.5072 157.8034 157.9719 158.3589 158.5987 158.7967 158.9595 159.1157 159.2500 159.7190 159.8755 160.1074 160.2536 160.6446 160.9405 160.9867 161.0946 161.9135 162.4297 163.1305 163.8967 164.4539 165.6129 166.0822 166.5875 166.7976 168.2985 169.0166 169.4813 170.6297 172.0843 174.3654 174.8833 175.9555 177.1007 178.5426 179.7185 180.6664 185.5036 187.3082 187.7996 189.0306 190.6051 191.2054 194.9663 196.1171 202.1597 202.8140 206.0112 206.9732 222.9205 224.5544 224.9380 228.1459 230.0788 297.7232 299.6927 313.8567 616.3627 621.2375 632.8156 633.3785 634.8277 636.1175 637.5803 638.5147 638.8620 640.3658 640.4329 640.7960 642.3867 642.7996 643.8674 646.3232 647.1470 648.5691 649.2654 658.3375 715.9897 886.1251 894.2792 904.7294 1209.2472 1213.0631 -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 52 53 Cl O O N N N C C C C C C C C C C C C C C C 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