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 49 50 51 52 Br F F 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 C 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 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 5 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:1.5115,-3.9752,1.6688;2.69,-2.4885,-.2309;2.2123,-4.4768,-.8774;-3.6755,1.4156,-.8216;.6161,-3.0565,-.7955;1.7252,3.2159,-1.493;-3.3359,.447,1.3578;-3.3104,1.7194,.5049;-2.2816,-.5117,.8163;-4.7406,-.1562,1.3442;-3.0054,.8477,2.7998;-2.6056,-1.69,.1506;-.9266,-.1991,.9358;-3.0972,2.253,-1.7993;-1.6242,-2.531,-.355;.0709,-1.0142,.4263;-.2941,-2.1885,-.2122;-1.6544,1.898,-2.049;-.6363,2.7521,-1.648;-1.3331,.6782,-2.643;.6929,2.3857,-1.8349;-.0076,.3306,-2.8409;1.0148,1.1768,-2.4298;1.7437,-3.4372,-.1969;1.6776,3.9142,-.318;2.1585,5.2157,-.331;1.2229,3.3406,.8633;2.182,5.9465,.8487;1.2391,4.0871,2.0321;1.7164,5.3911,2.0322;-4.0057,2.4589,.9272;-2.3089,2.1649,.5548;-4.7954,-1.051,1.9669;-5.4536,.5651,1.7476;-5.0856,-.4247,.3461;-3.7783,1.5081,3.1975;-2.0554,1.3774,2.8832;-2.9546,-.0288,3.4472;-3.6373,-1.9843,.0192;-.6224,.7124,1.4335;-3.6816,2.1077,-2.7105;-3.1874,3.3114,-1.5252;-1.8975,-3.4473,-.8626;1.1029,-.7077,.5252;-.8842,3.7054,-1.1952;-2.121,.005,-2.9585;.2408,-.6134,-3.3087;2.0522,.9019,-2.5741;2.5142,5.6504,-1.2566;.8654,2.319,.8781;2.5581,6.9613,.8364;.8819,3.6384,2.9501;1.7297,5.9674,2.9478; 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 1732 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 244 Dim 1269 ENuc 3553.9055467404 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 4.682e-06 Time for diagonalization 0.719 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.680 sec Total time needed 1.419 sec 35 9 9 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:1.5115,-3.9752,1.6688;2.69,-2.4885,-.2309;2.2123,-4.4768,-.8774;-3.6755,1.4156,-.8216;.6161,-3.0565,-.7955;1.7252,3.2159,-1.493;-3.3359,.447,1.3578;-3.3104,1.7194,.5049;-2.2816,-.5117,.8163;-4.7406,-.1562,1.3442;-3.0054,.8477,2.7998;-2.6056,-1.69,.1506;-.9266,-.1991,.9358;-3.0972,2.253,-1.7992;-1.6242,-2.531,-.355;.0709,-1.0142,.4263;-.2941,-2.1885,-.2122;-1.6544,1.898,-2.049;-.6363,2.7521,-1.648;-1.3331,.6782,-2.643;.6929,2.3857,-1.8349;-.0076,.3306,-2.8409;1.0148,1.1768,-2.4298;1.7437,-3.4372,-.1969;1.6776,3.9142,-.318;2.1585,5.2157,-.331;1.2229,3.3406,.8633;2.182,5.9465,.8487;1.2391,4.0871,2.0321;1.7164,5.3911,2.0322;-4.0057,2.4589,.9272;-2.3089,2.1649,.5548;-4.7954,-1.051,1.9669;-5.4536,.5651,1.7476;-5.0856,-.4247,.3461;-3.7783,1.5081,3.1975;-2.0554,1.3774,2.8832;-2.9546,-.0288,3.4472;-3.6373,-1.9843,.0192;-.6224,.7124,1.4335;-3.6816,2.1077,-2.7105;-3.1874,3.3114,-1.5252;-1.8975,-3.4473,-.8626;1.1029,-.7077,.5252;-.8842,3.7054,-1.1952;-2.121,.005,-2.9585;.2408,-.6134,-3.3087;2.0522,.9019,-2.5741;2.5142,5.6504,-1.2566;.8654,2.319,.8781;2.5581,6.9613,.8364;.8819,3.6384,2.9501;1.7297,5.9674,2.9478; 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" 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:1.5115,-3.9752,1.6688;2.69,-2.4885,-.2309;2.2123,-4.4768,-.8774;-3.6755,1.4156,-.8216;.6161,-3.0565,-.7955;1.7252,3.2159,-1.493;-3.3359,.447,1.3578;-3.3104,1.7194,.5049;-2.2816,-.5117,.8163;-4.7406,-.1562,1.3442;-3.0054,.8477,2.7998;-2.6056,-1.69,.1506;-.9266,-.1991,.9358;-3.0972,2.253,-1.7993;-1.6242,-2.531,-.355;.0709,-1.0142,.4263;-.2941,-2.1885,-.2122;-1.6544,1.898,-2.049;-.6363,2.7521,-1.648;-1.3331,.6782,-2.643;.6929,2.3857,-1.8349;-.0076,.3306,-2.8409;1.0148,1.1768,-2.4298;1.7437,-3.4372,-.1969;1.6776,3.9142,-.318;2.1585,5.2157,-.331;1.2229,3.3406,.8633;2.182,5.9465,.8487;1.2391,4.0871,2.0321;1.7164,5.3911,2.0322;-4.0057,2.4589,.9272;-2.3089,2.1649,.5548;-4.7954,-1.051,1.9669;-5.4536,.5651,1.7476;-5.0856,-.4247,.3461;-3.7783,1.5081,3.1975;-2.0554,1.3774,2.8832;-2.9546,-.0288,3.4472;-3.6373,-1.9843,.0192;-.6224,.7124,1.4335;-3.6816,2.1077,-2.7105;-3.1874,3.3114,-1.5252;-1.8975,-3.4473,-.8626;1.1029,-.7077,.5252;-.8842,3.7054,-1.1952;-2.121,.005,-2.9585;.2408,-.6134,-3.3087;2.0522,.9019,-2.5741;2.5142,5.6504,-1.2566;.8654,2.319,.8781;2.5581,6.9613,.8364;.8819,3.6384,2.9501;1.7297,5.9674,2.9478; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br F O C H 3.0600 1.7300 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 3009 GEPOL Volume 3264.7603 GEPOL Surface-area 1718.7553 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.0s) Overall time for CPCM initialization 1.1s -3928.11388316 3553.90554674 -7482.01942990 -12504.54525191 5022.52582201 -0.02463150 -7846.91238967 3918.79850650 2.00237710 122.000358667477 122.000358667477 244.000717334954 -198.384020249189 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 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 1264 1265 1266 1267 1268 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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23.0834 23.2001 23.3292 23.3937 23.4536 23.6690 23.7463 23.8483 24.0226 24.1195 24.2492 24.2854 24.4520 24.4852 24.6039 24.7699 24.9247 25.0660 25.2621 25.2863 25.3452 25.4243 25.5340 25.6318 25.7592 25.7947 25.9305 26.0097 26.1583 26.2817 26.3197 26.4976 26.7027 26.8797 26.9768 27.1205 27.2729 27.3643 27.4137 27.6994 27.8535 27.9242 27.9985 28.2733 28.4131 28.4538 28.7251 28.8780 28.9438 29.1279 29.2035 29.3404 29.4686 29.6459 29.6998 29.8183 29.8512 30.0485 30.1794 30.4145 30.4688 30.5768 30.6288 30.6960 30.8030 30.9832 31.1359 31.1899 31.4325 31.4669 31.5995 31.7937 31.9024 32.0360 32.0589 32.2493 32.3738 32.4391 32.5702 32.7022 32.7847 32.9321 33.0092 33.2789 33.4160 33.5083 33.6349 33.7475 33.9413 34.0081 34.1665 34.3719 34.4307 34.5883 34.8083 34.8323 35.0302 35.1849 35.2903 35.3818 35.4453 35.5568 35.7232 35.9089 35.9670 36.2501 36.3401 36.5373 36.5741 36.6853 36.8089 36.9642 37.1582 37.3104 37.3676 37.5885 37.6463 37.6871 37.8325 38.0067 38.0311 38.2556 38.3326 38.4720 38.6696 38.7332 38.8391 38.9980 39.0543 39.1822 39.3403 39.4233 39.4671 39.4741 39.7014 39.7853 39.8655 39.9546 40.0805 40.1367 40.3418 40.4756 40.5942 40.6568 40.7395 40.9156 41.1201 41.1996 41.2771 41.5353 41.6054 41.6476 41.8519 41.9304 41.9683 42.0944 42.3488 42.4867 42.7194 42.8396 42.9532 43.1111 43.1601 43.3024 43.4496 43.4753 43.6550 43.7914 43.8894 43.9941 44.1194 44.1547 44.3921 44.5068 44.6036 44.6763 44.8966 45.0024 45.0606 45.0987 45.3371 45.3988 45.5469 45.7585 45.8346 45.9910 46.1327 46.2318 46.3728 46.4950 46.5370 46.6394 46.7266 46.8410 46.9140 47.0500 47.3072 47.3884 47.5566 47.6318 47.7310 47.8162 47.8989 48.0753 48.2091 48.3496 48.4113 48.6409 48.7303 48.8388 48.9311 49.1369 49.2012 49.3662 49.4669 49.5681 49.7473 50.0979 50.1477 50.2907 50.3290 50.5223 50.8487 50.8991 51.0325 51.3066 51.3897 51.5109 51.5627 51.9303 52.1228 52.2767 52.4026 52.7371 52.9411 53.0537 53.1891 53.2837 53.4645 54.0101 54.1607 54.3002 54.5155 54.7751 54.9275 55.0461 55.2494 55.5290 55.7414 55.8553 56.0915 56.1378 56.2362 56.5555 56.8826 56.9303 57.0984 57.1167 57.4178 57.5938 57.6508 57.9173 58.2190 58.2308 58.4724 58.5945 58.9594 59.0581 59.1772 59.4210 59.7756 59.8200 60.1413 60.2082 60.4056 60.6589 61.0457 61.2152 61.4543 61.6389 61.7742 62.0372 62.2471 62.7917 62.8822 63.1212 63.2432 63.5260 63.6268 63.9434 64.0701 64.3374 64.4069 64.6413 64.8012 65.1120 65.2276 65.4046 65.6103 65.7784 65.9132 66.0636 66.2805 66.5224 66.5963 66.6699 66.8966 66.9471 67.0809 67.3894 67.4518 67.6218 67.9464 68.0019 68.4478 68.6743 68.7399 68.9402 69.0872 69.2751 69.2868 69.6106 69.7991 70.1420 70.6248 71.0062 71.1847 71.5269 71.8960 72.0635 72.3611 72.9209 73.2473 73.5596 73.6221 73.9351 74.3033 74.4891 74.6589 74.8549 74.9072 75.0522 75.2020 75.3234 75.5601 75.8467 75.9609 76.0581 76.3019 76.4755 76.6399 76.7039 76.8473 76.9088 77.1025 77.2924 77.5071 77.5896 77.6269 77.9316 78.1768 78.2163 78.2607 78.3778 78.4447 78.5086 78.6970 78.8659 78.9368 79.2008 79.2996 79.3728 79.4486 79.6211 79.6910 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111.0831 111.3469 111.5362 111.7418 111.8336 111.9565 112.2290 112.4929 112.6184 112.8665 113.0006 113.1766 113.3017 113.3988 113.5417 113.6873 113.7054 114.0528 114.0707 114.3961 114.5027 114.5765 114.7898 114.9855 115.0292 115.2606 115.4205 115.5263 115.6912 115.8777 116.0555 116.2898 116.3873 116.5709 116.6558 116.8405 116.8680 117.0634 117.1568 117.2634 117.3396 117.5482 117.7022 117.8124 117.9204 117.9833 118.1469 118.1826 118.2268 118.4555 118.5180 118.5571 118.6902 118.7983 118.8611 119.0640 119.1374 119.3231 119.3419 119.4221 119.4692 119.6971 119.7353 119.8390 120.1032 120.2259 120.4155 120.4894 120.5576 120.6355 120.8876 121.0513 121.1272 121.2502 121.3411 121.5801 121.6888 122.0348 122.1334 122.2339 122.5375 122.6637 122.9031 123.0705 123.1396 123.4824 123.6955 123.8242 124.2957 124.6562 124.7348 125.0726 125.2476 125.3964 125.4443 125.8611 126.0136 126.1957 126.4587 126.8984 127.2586 127.3615 127.6120 127.8686 128.2032 128.4400 128.6764 128.9340 129.3009 129.3554 129.3871 129.8011 129.9115 130.1761 130.2534 130.4782 130.6932 130.7720 131.0185 131.1470 131.2773 131.4627 131.6673 131.7475 131.8347 131.9317 132.0600 132.2928 132.3544 132.6075 132.8035 132.9262 133.0429 133.1494 133.2301 133.3390 133.5628 133.7497 133.8115 134.2943 134.5229 134.6906 135.0757 135.2676 135.4700 135.6144 135.9199 136.2181 136.5335 136.6816 136.7999 136.9364 137.2600 137.6133 137.9322 138.0465 138.3587 138.4987 138.7258 138.9511 139.0040 139.1299 139.4466 139.7187 140.0980 140.5554 140.8327 141.0670 141.3882 141.6286 141.6825 142.4640 143.0691 143.8725 143.9005 144.2039 144.4405 144.5366 144.7701 145.0237 145.3207 145.4004 145.5406 145.8716 146.2523 146.4391 146.5377 147.0612 147.3858 147.4841 147.5546 147.9493 147.9662 148.2919 148.5016 148.6603 148.8171 149.0012 149.2877 149.5181 149.6170 149.7695 149.8783 150.1752 150.3775 150.7805 151.0372 151.2737 151.4240 151.6221 152.2808 152.7352 152.8867 153.1080 153.4220 153.8399 154.2724 154.4369 154.7246 154.9620 155.2645 155.6333 155.8918 156.1806 156.4600 156.9857 157.2779 157.4774 157.5021 158.0722 158.3288 158.5180 159.2546 159.7811 159.9146 160.1050 160.3965 160.7393 160.8532 161.9943 162.3611 162.5326 162.6988 163.6378 164.2742 164.5641 165.6515 166.0437 167.3859 167.6455 169.4583 169.8777 171.2088 171.7894 172.9382 173.2806 174.3280 174.7106 175.7147 176.7093 177.4713 178.1159 180.7695 183.2541 185.2275 185.5704 187.0983 187.4086 188.3434 188.3770 188.5207 188.5763 188.6554 189.4372 189.7694 190.0016 190.7248 191.2974 192.3311 192.5880 194.6352 195.9418 195.9806 197.0198 197.7384 200.1155 201.2734 202.0825 202.9917 203.6321 204.5829 206.1531 206.3805 206.9420 208.0781 209.6179 228.1308 229.9549 232.0215 232.6714 239.7316 241.8718 244.6303 245.2724 247.0785 247.8532 618.6932 621.5279 624.2834 625.2606 628.6729 631.3887 632.1250 633.8396 634.1840 634.8206 635.2760 635.4172 636.4561 636.7678 636.8654 637.9166 639.0780 641.0102 643.2433 648.5012 651.3603 657.4937 657.5899 658.2582 1211.0504 1211.3480 1215.0966 1556.8996 1559.0401 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 Br F F 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 C H H H H H H H H H H H H H H H H H H H H H H H -0.075886 -0.158859 -0.149477 -0.374492 -0.264750 -0.332555 0.389957 -0.085108 -0.031912 -0.361745 -0.338036 -0.183968 -0.242924 0.057082 -0.156420 -0.157615 0.163379 0.071652 -0.210199 -0.280062 0.285641 -0.101328 -0.257338 0.419868 0.251593 -0.215465 -0.157832 -0.141398 -0.190878 -0.159735 0.108712 0.094652 0.112923 0.102980 0.095700 0.104099 0.100355 0.109294 0.140470 0.153088 0.108505 0.098556 0.147627 0.155828 0.144506 0.138557 0.154209 0.143673 0.144577 0.160508 0.157167 0.155293 0.157533 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 Br F F 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 C H H H H H H H H H H H H H H H H H H H H H H H 35.0759 9.1589 9.1495 8.3745 8.2648 8.3326 5.6100 6.0851 6.0319 6.3617 6.3380 6.1840 6.2429 5.9429 6.1564 6.1576 5.8366 5.9283 6.2102 6.2801 5.7144 6.1013 6.2573 5.5801 5.7484 6.2155 6.1578 6.1414 6.1909 6.1597 0.8913 0.9053 0.8871 0.8970 0.9043 0.8959 0.8996 0.8907 0.8595 0.8469 0.8915 0.9014 0.8524 0.8442 0.8555 0.8614 0.8458 0.8563 0.8554 0.8395 0.8428 0.8447 0.8425 35.0000 9.0000 9.0000 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 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 1.0000 1.0000 1.0000 -0.0759 -0.1589 -0.1495 -0.3745 -0.2648 -0.3326 0.3900 -0.0851 -0.0319 -0.3617 -0.3380 -0.1840 -0.2429 0.0571 -0.1564 -0.1576 0.1634 0.0717 -0.2102 -0.2801 0.2856 -0.1013 -0.2573 0.4199 0.2516 -0.2155 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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 1.0755 1.1036 1.1535 0.9482 0.9698 0.8443 1.1880 0.9366 0.9431 0.9157 0.8785 0.9041 0.9246 0.9910 0.9948 1.3270 1.3320 1.0024 0.9916 0.9894 0.9877 0.9819 0.9940 1.4790 0.9876 1.4821 0.9889 0.9049 0.9831 1.0233 1.4178 0.9859 1.3290 0.9748 1.3481 1.3313 1.3499 0.9808 1.4125 1.0093 1.4021 1.3824 0.9939 0.9999 1.3973 1.3413 1.4283 0.9845 1.4228 0.9594 1.4058 0.9791 1.4177 0.9796 0.9838 0 23 1 23 2 23 3 7 3 13 4 16 4 23 5 20 5 24 6 7 6 8 6 9 6 10 7 30 7 31 8 11 8 12 9 32 9 33 9 34 10 35 10 36 10 37 11 14 11 38 12 15 12 39 13 17 13 40 13 41 14 16 14 42 15 16 15 43 17 18 17 19 18 20 18 44 19 21 19 45 20 22 21 22 21 46 22 47 24 25 24 26 25 27 25 48 26 28 26 49 27 29 27 50 28 29 28 51 29 52 -0.033214456 -3928.147097619560 -50.45805 49.28272 -1.17533 76.77929 -75.42969 1.34960 -7.64065 8.48936 0.84871 1.98069 5.03452