Orca 5.0.2 RELEASE 1 2 3 4 5 17s13p8d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p4d1f 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 Br Br Br Br 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 H H H H H H H H H H H H H H H H H H H 1 1 1 1 2 2 2 3 4 4 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 5 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.7052,-1.5165,-.7738;1.2639,.8867,-1.1405;.2071,.2409,1.7369;3.1757,1.1481,1.3435;-1.7393,-2.8118,-.4392;-2.0111,-3.0839,1.7599;-2.1652,2.1681,-1.1131;-3.6858,-2.9403,-3.0959;1.151,-3.7773,.0112;1.0766,-2.2856,-.0786;.1893,-3.0176,.9049;2.1576,-1.3759,.4292;2.2846,-4.456,.7443;.6701,-4.5761,-1.1757;-1.2816,-2.9859,.807;1.7445,.102,.5577;-3.1279,-2.5194,-.5793;-3.4007,-1.0884,-.184;-3.426,-2.7577,-1.9924;-2.7363,-.0697,-.8514;-4.2363,-.8042,.8869;-2.8904,1.2444,-.4321;-4.3855,.5133,1.2927;-3.7109,1.5417,.6513;-2.4316,3.5061,-.9869;-1.4126,4.3317,-.5376;-3.6604,4.0313,-1.3656;-1.6242,5.7024,-.4753;-3.8633,5.401,-1.2861;-2.8488,6.2408,-.8438;.5796,-1.9281,-.9744;.5024,-2.9873,1.9426;2.5119,-1.7005,1.4112;3.1397,-4.6092,.0854;2.6258,-3.9026,1.6194;1.9579,-5.4371,1.0936;1.5189,-4.8043,-1.8227;.2367,-5.5249,-.8547;-.0663,-4.0555,-1.7834;-3.7436,-3.208,.0072;-2.0842,-.2847,-1.6901;-4.7536,-1.6008,1.4056;-5.0247,.7473,2.1338;-3.8278,2.5577,1.0049;-.4599,3.9067,-.2475;-4.4489,3.381,-1.7244;-.8265,6.3485,-.1319;-4.8197,5.8136,-1.5805;-3.0117,7.3092,-.791; 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 1715 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 322 Dim 1264 ENuc 5948.8709599465 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 6.539e-06 Time for diagonalization 0.373 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.323 sec Total time needed 0.703 sec 35 35 35 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.7052,-1.5165,-.7738;1.2639,.8867,-1.1405;.2071,.2409,1.7369;3.1757,1.1481,1.3435;-1.7393,-2.8118,-.4392;-2.0111,-3.0839,1.7599;-2.1652,2.1681,-1.1131;-3.6858,-2.9403,-3.0959;1.151,-3.7773,.0112;1.0766,-2.2856,-.0786;.1893,-3.0176,.9049;2.1576,-1.3759,.4292;2.2846,-4.456,.7443;.6701,-4.5761,-1.1757;-1.2816,-2.9859,.807;1.7445,.102,.5577;-3.1279,-2.5194,-.5793;-3.4007,-1.0884,-.184;-3.426,-2.7577,-1.9924;-2.7363,-.0697,-.8514;-4.2363,-.8042,.8869;-2.8904,1.2444,-.4321;-4.3855,.5133,1.2927;-3.7109,1.5417,.6513;-2.4316,3.5061,-.9869;-1.4126,4.3317,-.5376;-3.6604,4.0313,-1.3656;-1.6242,5.7024,-.4753;-3.8633,5.401,-1.2861;-2.8488,6.2408,-.8438;.5796,-1.9281,-.9744;.5024,-2.9873,1.9426;2.5119,-1.7005,1.4112;3.1397,-4.6092,.0854;2.6258,-3.9026,1.6194;1.9579,-5.4371,1.0936;1.5189,-4.8043,-1.8227;.2367,-5.5249,-.8547;-.0663,-4.0555,-1.7834;-3.7436,-3.208,.0072;-2.0842,-.2847,-1.6901;-4.7536,-1.6008,1.4056;-5.0247,.7473,2.1338;-3.8278,2.5577,1.0049;-.4599,3.9067,-.2475;-4.4489,3.381,-1.7244;-.8265,6.3485,-.1319;-4.8197,5.8136,-1.5805;-3.0117,7.3092,-.791; 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" 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.7052,-1.5165,-.7738;1.2639,.8867,-1.1405;.2071,.2409,1.7369;3.1757,1.1481,1.3435;-1.7393,-2.8118,-.4392;-2.0111,-3.0839,1.7599;-2.1652,2.1681,-1.1131;-3.6858,-2.9403,-3.0959;1.151,-3.7773,.0112;1.0766,-2.2856,-.0786;.1893,-3.0176,.9049;2.1576,-1.3759,.4292;2.2846,-4.456,.7443;.6701,-4.5761,-1.1757;-1.2816,-2.9859,.807;1.7445,.102,.5577;-3.1279,-2.5194,-.5793;-3.4007,-1.0884,-.184;-3.426,-2.7577,-1.9924;-2.7363,-.0697,-.8514;-4.2363,-.8042,.8869;-2.8904,1.2444,-.4321;-4.3855,.5133,1.2927;-3.7109,1.5417,.6513;-2.4316,3.5061,-.9869;-1.4126,4.3317,-.5376;-3.6604,4.0313,-1.3656;-1.6242,5.7024,-.4753;-3.8633,5.401,-1.2861;-2.8488,6.2408,-.8438;.5796,-1.9281,-.9744;.5024,-2.9873,1.9426;2.5119,-1.7005,1.4112;3.1397,-4.6092,.0854;2.6258,-3.9026,1.6194;1.9579,-5.4371,1.0936;1.5189,-4.8043,-1.8227;.2367,-5.5249,-.8547;-.0663,-4.0555,-1.7834;-3.7436,-3.208,.0072;-2.0842,-.2847,-1.6901;-4.7536,-1.6008,1.4056;-5.0247,.7473,2.1338;-3.8278,2.5577,1.0049;-.4599,3.9067,-.2475;-4.4489,3.381,-1.7244;-.8265,6.3485,-.1319;-4.8197,5.8136,-1.5805;-3.0117,7.3092,-.791; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br O N C H 3.0600 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 2541 GEPOL Volume 4298.8252 GEPOL Surface-area 1820.5400 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -11427.14170730 5948.87095995 -17376.01266724 -27728.78927344 10352.77660619 -0.02936389 -22834.79351739 11407.65181009 2.00170849 161.000037020356 161.000037020356 322.000074040711 -389.802325310671 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 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1172 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 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 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 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5.0458 5.1009 5.2842 5.3691 5.4310 5.5546 5.8300 5.8956 5.9307 6.0394 6.1375 6.1739 6.2972 6.4427 6.5074 6.6406 6.6717 6.8507 6.9240 6.9532 7.1068 7.2485 7.3445 7.3622 7.4796 7.5867 7.6615 7.7711 7.8474 7.9219 8.0490 8.1116 8.1567 8.2046 8.2666 8.2854 8.4157 8.4412 8.5350 8.6143 8.6959 8.7670 8.7821 8.8841 8.9060 9.0689 9.1203 9.1993 9.2784 9.4161 9.5008 9.6827 9.7442 9.8771 9.9584 9.9944 10.0977 10.1495 10.2831 10.3000 10.3927 10.5905 10.6329 10.7228 10.8828 10.9320 11.0961 11.1868 11.2992 11.3680 11.3915 11.4240 11.6914 11.7217 11.7718 11.7948 11.9076 12.1036 12.2268 12.3477 12.3855 12.5260 12.7018 12.7225 12.7596 12.7891 12.9096 12.9885 13.0299 13.1011 13.1288 13.1997 13.3456 13.5574 13.5838 13.7426 13.8083 13.8827 13.9624 13.9893 14.0611 14.1308 14.2452 14.3261 14.4681 14.5763 14.6081 14.7315 14.8478 14.9236 14.9740 15.1049 15.2022 15.2460 15.3165 15.4697 15.5567 15.6416 15.7004 15.7549 15.8535 15.9177 16.0074 16.0428 16.0885 16.1620 16.2799 16.3601 16.4314 16.6282 16.6937 16.8495 16.8572 16.9253 17.1133 17.1804 17.3221 17.4143 17.4596 17.6423 17.7082 17.8121 17.8837 18.1858 18.3376 18.4675 18.5804 18.6842 18.8526 19.0551 19.2373 19.5406 19.6075 19.6690 19.8340 19.9214 19.9442 19.9919 20.1810 20.2818 20.3524 20.4428 20.6324 20.6897 20.7295 20.8824 20.9908 21.1121 21.1910 21.3378 21.4685 21.6587 21.7540 21.8240 21.9742 22.0443 22.1768 22.3771 22.5073 22.6715 22.7719 22.9448 23.0328 23.0371 23.2245 23.4936 23.5264 23.6409 23.9384 23.9605 24.1589 24.3426 24.4939 24.6093 24.6985 24.7789 24.9304 25.0396 25.0577 25.2827 25.4256 25.4827 25.6482 25.7609 25.9278 26.1521 26.2998 26.4990 26.5775 26.7404 26.7891 26.9161 27.2209 27.3791 27.5227 27.5752 27.6473 27.8396 27.9507 28.0452 28.1669 28.2629 28.3896 28.5803 28.7312 28.8130 28.9081 29.1999 29.2418 29.3790 29.4549 29.5028 29.6161 29.7033 29.8015 29.9001 29.9758 30.2447 30.3813 30.4752 30.6268 30.8291 30.9602 31.1435 31.3261 31.3373 31.5755 31.7129 31.8356 32.0129 32.1212 32.2085 32.2925 32.4336 32.6190 32.7533 32.9203 32.9639 33.1068 33.1565 33.3632 33.6022 33.6245 33.7022 33.7684 34.0509 34.2018 34.2751 34.3260 34.5674 34.6554 34.7301 35.0118 35.0867 35.2467 35.3532 35.5808 35.6383 35.8075 35.8987 35.9904 36.1845 36.3011 36.3828 36.4238 36.5257 36.8172 36.8691 36.9785 37.0516 37.2857 37.3904 37.5122 37.5641 37.6879 37.8524 37.9724 38.0255 38.1590 38.2791 38.4084 38.4526 38.5588 38.6302 38.6843 38.7699 38.8466 38.9609 39.0177 39.1125 39.1712 39.3588 39.3795 39.4274 39.5045 39.5947 39.7806 39.9365 40.1107 40.1961 40.3203 40.3634 40.5102 40.6213 40.6424 40.7065 40.8739 41.0331 41.1088 41.1974 41.2547 41.3717 41.4668 41.5666 41.6449 41.7635 41.9765 42.0144 42.3132 42.3447 42.4926 42.5693 42.6474 42.7929 42.8676 42.9008 43.1526 43.1737 43.2410 43.4186 43.4778 43.5612 43.6634 43.7911 43.8377 43.8737 43.9638 44.1558 44.2624 44.4059 44.4769 44.5448 44.7178 44.7318 44.8090 44.9194 44.9279 45.0482 45.1729 45.4088 45.4756 45.5873 45.6273 45.6952 45.8742 46.0066 46.0681 46.1197 46.3444 46.4808 46.5335 46.5605 46.6127 46.7290 46.8272 46.9985 47.0968 47.1451 47.3536 47.4966 47.6475 47.6662 47.8546 47.9328 48.1041 48.1633 48.3293 48.4867 48.6383 48.7425 48.8110 48.9266 49.0071 49.0882 49.1928 49.4038 49.4311 49.5626 49.7103 49.9518 50.1054 50.1687 50.2166 50.4195 50.5337 50.7940 51.0230 51.1479 51.2943 51.4451 51.6155 51.7403 51.8112 52.0424 52.1753 52.2455 52.4672 52.5781 52.6584 52.8713 52.9367 53.1311 53.4761 53.5225 53.7114 53.8339 53.9594 54.1718 54.2010 54.5022 54.7111 55.0939 55.1965 55.3718 55.4390 55.5473 55.6505 55.7440 55.8499 56.0657 56.2520 56.4062 56.5407 56.8286 57.0745 57.1249 57.3015 57.3940 57.7677 57.7968 58.0387 58.4094 58.6125 58.7647 58.8351 59.2104 59.3807 59.5270 59.6070 59.8802 60.1109 60.1552 60.2915 60.6599 61.0301 61.1196 61.3592 61.6788 62.0375 62.3679 62.4137 62.7971 63.1230 63.4248 63.5052 63.7323 64.0643 64.1961 64.3459 64.6537 64.6855 64.7259 65.3243 65.5641 65.5817 66.0336 66.2547 66.4605 66.5083 66.7862 66.9278 67.0680 67.2079 67.2514 67.4693 67.9525 67.9693 68.3682 68.5559 68.7655 69.0648 69.3341 69.5244 69.7383 69.9534 70.4239 70.8261 71.2466 71.4263 71.6109 72.0963 72.4455 72.4574 72.5797 72.7353 72.9503 73.2236 73.4462 73.7070 73.8402 74.0173 74.1921 74.4714 74.5670 74.6122 74.9584 75.0120 75.2276 75.2533 75.5209 75.8782 76.0788 76.1610 76.5329 76.6247 76.8763 76.9515 77.0816 77.1633 77.3458 77.5593 77.5852 77.8239 78.0044 78.1250 78.2833 78.3301 78.5688 78.7743 78.8641 78.9504 79.1877 79.3034 79.5143 79.5762 79.6726 79.6877 79.8442 80.1280 80.1429 80.3757 80.5440 80.9072 81.1009 81.2522 81.3800 81.6392 81.6732 81.8329 81.8964 82.1691 82.2695 82.4663 82.5589 82.7426 82.8573 82.9780 83.0284 83.1534 83.3180 83.4584 83.4659 83.7553 83.9359 84.0693 84.2434 84.3362 84.6071 84.7038 84.7925 85.1389 85.2159 85.2674 85.3385 85.4541 85.5272 85.6520 85.7133 85.8640 85.9068 86.0277 86.0850 86.2935 86.4618 86.4854 86.5957 86.8097 86.9398 87.1210 87.3039 87.3701 87.5239 87.5782 87.7939 88.0623 88.2182 88.4360 88.4581 88.5679 88.7527 88.8743 88.9953 89.0373 89.2014 89.2158 89.2969 89.3401 89.5192 89.6725 89.7458 89.9129 90.0339 90.1952 90.2524 90.5590 90.6526 90.7819 90.9716 91.1122 91.3793 91.4914 91.5309 91.8326 91.9605 92.1655 92.2413 92.4134 92.5982 92.7087 92.7688 92.8156 92.9461 93.0120 93.1916 93.2333 93.3831 93.6110 93.6842 93.7234 93.8550 93.9569 94.1046 94.2409 94.3068 94.3898 94.6258 94.6468 94.6897 94.9015 95.0354 95.1979 95.3952 95.4447 95.5775 95.6922 95.7266 95.9268 96.1906 96.3533 96.3796 96.4773 96.5730 96.7352 96.9170 97.2416 97.3646 97.4327 97.6202 97.6399 97.9997 98.0718 98.1669 98.2407 98.4863 98.4950 98.6881 98.8247 98.9384 99.0409 99.2431 99.3590 99.4113 99.5883 99.7213 99.8192 99.9159 100.1263 100.3173 100.5949 100.7060 100.8683 101.1738 101.2607 101.4894 101.7991 102.0429 102.1439 102.3502 102.8115 103.0144 103.0396 103.1037 103.2944 103.6082 103.7652 103.8592 104.1055 104.2194 104.4296 104.6275 104.9066 105.1304 105.4266 105.4322 105.5602 105.5838 105.7015 105.7748 105.9441 106.0936 106.2428 106.3365 106.4606 106.5837 106.7858 106.8624 107.0290 107.2332 107.2486 107.3819 107.5295 107.7480 107.7925 108.0313 108.2408 108.4221 108.7130 108.8843 109.0320 109.3351 109.4184 109.6116 109.7823 109.8560 110.0553 110.2614 110.3604 110.4707 110.5001 110.5888 110.8617 110.9235 111.1016 111.2355 111.5014 111.7811 111.9718 112.0952 112.2427 112.3371 112.5301 112.8662 112.9765 113.0641 113.1673 113.3068 113.4055 113.5062 113.6514 113.8640 114.1443 114.3089 114.4970 114.5353 114.6165 114.8068 114.9066 115.0143 115.2465 115.2790 115.6150 115.6331 115.8073 115.9630 116.1925 116.3316 116.5135 116.5419 116.5744 116.6513 116.9049 116.9239 117.0842 117.2046 117.2608 117.4094 117.5566 117.6948 117.7436 117.9229 117.9488 118.1290 118.2070 118.4015 118.5066 118.5542 118.6241 118.8096 118.8634 118.9962 119.1065 119.2643 119.3528 119.5208 119.7571 119.8341 120.0035 120.0883 120.2835 120.3379 120.5029 120.7780 120.7841 120.8889 121.0138 121.0989 121.2010 121.2605 121.6295 121.9104 122.0374 122.1377 122.3242 122.7533 122.9244 123.0409 123.1752 123.4048 123.8530 124.1112 124.4212 124.5575 124.7289 124.9871 125.1913 125.4759 125.6288 126.0995 126.3445 126.5976 126.6467 127.0417 127.0922 127.4856 127.5763 128.1711 128.2668 128.2753 128.6528 129.0226 129.1037 129.2901 129.4186 129.5618 129.6800 129.8887 130.1473 130.1794 130.3033 130.4856 130.6557 130.7685 131.1214 131.2921 131.5142 131.5952 131.8319 131.9377 132.2550 132.4600 132.5420 132.5805 132.7500 132.8647 133.3980 133.5362 133.5690 133.8920 134.2917 134.5838 135.0028 135.1148 135.2848 135.4099 135.8007 136.2183 136.3369 136.4464 136.9671 137.1306 137.3289 137.7892 138.0964 138.4910 138.6563 138.7926 139.2374 139.3613 139.5150 139.8860 140.3680 140.5173 140.9073 140.9370 141.2236 141.4438 141.9746 142.2463 142.3711 143.4485 143.4953 143.8175 144.3089 144.3518 144.4159 144.5232 144.6896 144.9285 145.2917 145.5029 145.7143 145.9840 146.1102 146.4526 146.7253 146.9074 147.1777 147.4402 147.9204 147.9731 148.2305 148.3669 148.5025 148.7458 149.0983 149.3739 149.9321 150.0120 150.0984 150.4145 150.8757 151.1646 151.6156 151.9276 152.1777 152.3410 152.5302 153.0794 153.8252 154.4779 154.6464 154.8047 155.1978 155.5772 155.6736 156.2740 156.5930 156.9929 157.2807 157.5012 157.7979 157.9264 158.0685 158.8117 159.2392 159.5272 159.6885 159.9949 160.2577 160.9270 161.1323 161.5923 161.8735 162.6572 162.8445 163.9743 165.1636 166.2428 167.0620 167.9523 169.1393 169.8261 172.3650 172.5126 172.8367 173.2544 174.5415 175.8385 177.2899 177.8664 178.9451 181.8457 182.0354 185.4896 186.9979 187.6503 187.8260 188.3220 190.1065 191.7724 193.1483 193.6915 196.0810 196.3525 198.9921 201.9213 205.9520 207.1592 207.4676 210.3547 211.9002 213.1160 213.6057 605.4589 618.6179 621.4025 625.1873 627.5327 631.2474 631.6216 632.1659 632.4711 633.9604 634.5293 635.3315 636.6171 636.7700 637.4559 640.7942 643.3056 643.5913 647.7530 650.9016 657.4242 658.1295 877.3549 1199.6198 1212.8346 1216.0622 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 Br Br Br Br 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 H H H H H H H H H H H H H H H H H H H -0.082477 -0.016963 -0.014973 -0.008216 -0.268682 -0.424850 -0.297935 -0.085355 0.103575 -0.110493 -0.110337 -0.153086 -0.268579 -0.258938 0.362499 0.061027 0.394559 0.053560 -0.234774 -0.294528 -0.201704 0.288943 -0.128723 -0.197465 0.253399 -0.208598 -0.186460 -0.142294 -0.143807 -0.168332 0.124173 0.115558 0.165894 0.098546 0.092447 0.109045 0.096174 0.105002 0.093269 0.139062 0.125172 0.144228 0.159591 0.152771 0.135141 0.158191 0.158844 0.158699 0.158201 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 Br Br Br Br 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 H H H H H H H H H H H H H H H H H H H 35.0825 35.0170 35.0150 35.0082 8.2687 8.4248 8.2979 7.0854 5.8964 6.1105 6.1103 6.1531 6.2686 6.2589 5.6375 5.9390 5.6054 5.9464 6.2348 6.2945 6.2017 5.7111 6.1287 6.1975 5.7466 6.2086 6.1865 6.1423 6.1438 6.1683 0.8758 0.8844 0.8341 0.9015 0.9076 0.8910 0.9038 0.8950 0.9067 0.8609 0.8748 0.8558 0.8404 0.8472 0.8649 0.8418 0.8412 0.8413 0.8418 35.0000 35.0000 35.0000 35.0000 8.0000 8.0000 8.0000 7.0000 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 -0.0825 -0.0170 -0.0150 -0.0082 -0.2687 -0.4248 -0.2979 -0.0854 0.1036 -0.1105 -0.1103 -0.1531 -0.2686 -0.2589 0.3625 0.0610 0.3946 0.0536 -0.2348 -0.2945 -0.2017 0.2889 -0.1287 -0.1975 0.2534 -0.2086 -0.1865 -0.1423 -0.1438 -0.1683 0.1242 0.1156 0.1659 0.0985 0.0924 0.1090 0.0962 0.1050 0.0933 0.1391 0.1252 0.1442 0.1596 0.1528 0.1351 0.1582 0.1588 0.1587 0.1582 1.1819 1.2232 1.2234 1.2258 2.1231 2.0818 2.0874 3.1079 3.8660 3.7239 3.8893 4.0556 3.9084 3.9050 4.1868 4.3057 3.7704 3.5873 4.0694 4.0403 3.9699 3.7419 3.9204 3.9233 3.7039 3.9806 3.9512 3.9113 3.8938 3.8928 1.0321 1.0226 0.9947 1.0059 1.0041 1.0023 1.0024 1.0005 1.0127 1.0137 1.0310 1.0070 0.9901 0.9994 1.0115 0.9963 0.9897 0.9898 0.9902 1.1819 1.2232 1.2234 1.2258 2.1231 2.0818 2.0874 3.1079 3.8660 3.7239 3.8893 4.0556 3.9084 3.9050 4.1868 4.3057 3.7704 3.5873 4.0694 4.0403 3.9699 3.7419 3.9204 3.9233 3.7039 3.9806 3.9512 3.9113 3.8938 3.8928 1.0321 1.0226 0.9947 1.0059 1.0041 1.0023 1.0024 1.0005 1.0127 1.0137 1.0310 1.0070 0.9901 0.9994 1.0115 0.9963 0.9897 0.9898 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 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