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:3.4241,-2.1273,-1.3786;3.3274,.9112,.2671;1.5316,-.3831,2.4898;4.3478,-1.5879,1.8714;-2.5303,-.9914,.8903;-1.4362,.6144,-.2162;-5.5889,2.8664,-2.369;-5.2797,-1.2512,2.7146;-.0605,-2.0536,-1.3544;.8782,-1.1946,-.5671;-.4552,-1.559,.0285;2.1395,-1.7225,.0499;.154,-3.5421,-1.4751;-.6791,-1.4437,-2.5871;-1.4799,-.5148,.2016;2.7935,-.7673,1.0613;-3.6473,-.1195,1.0173;-4.3477,.1054,-.3026;-4.5476,-.7745,1.9668;-4.6435,1.4028,-.69;-4.6673,-.9746,-1.1161;-5.2446,1.6225,-1.9225;-5.281,-.7391,-2.3365;-5.5634,.554,-2.7496;-4.8744,3.979,-1.9941;-3.4863,3.9871,-1.9257;-5.6046,5.132,-1.7453;-2.8349,5.1652,-1.5887;-4.9381,6.3058,-1.4237;-3.5531,6.3266,-1.3363;.9527,-.1784,-.9406;-.4684,-2.3353,.7858;1.9581,-2.6699,.5652;.8183,-3.77,-2.309;.5713,-3.9918,-.5743;-.7997,-4.0346,-1.6702;-.0584,-1.6716,-3.4549;-1.6709,-1.8613,-2.769;-.7721,-.361,-2.53;-3.3498,.8375,1.4587;-4.3932,2.2268,-.0338;-4.4415,-1.9879,-.8088;-5.534,-1.5698,-2.9813;-6.0312,.7351,-3.7088;-2.911,3.0916,-2.1258;-6.6852,5.1111,-1.8085;-1.7546,5.1712,-1.5287;-5.5094,7.2048,-1.233;-3.0366,7.2407,-1.0761; 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 5543.3877550000 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 6.702e-06 Time for diagonalization 0.480 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.331 sec Total time needed 0.827 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:3.4241,-2.1273,-1.3786;3.3274,.9112,.2671;1.5316,-.3831,2.4898;4.3478,-1.5879,1.8714;-2.5303,-.9914,.8903;-1.4362,.6144,-.2162;-5.5889,2.8664,-2.369;-5.2797,-1.2512,2.7146;-.0605,-2.0536,-1.3544;.8782,-1.1946,-.5671;-.4552,-1.559,.0285;2.1395,-1.7225,.0499;.154,-3.5421,-1.4751;-.6791,-1.4436,-2.5871;-1.4799,-.5148,.2016;2.7935,-.7673,1.0613;-3.6473,-.1195,1.0173;-4.3477,.1054,-.3026;-4.5476,-.7745,1.9668;-4.6435,1.4028,-.69;-4.6673,-.9746,-1.1161;-5.2446,1.6225,-1.9225;-5.281,-.7391,-2.3365;-5.5634,.554,-2.7496;-4.8744,3.979,-1.9941;-3.4863,3.9871,-1.9257;-5.6046,5.132,-1.7453;-2.8349,5.1652,-1.5887;-4.9381,6.3058,-1.4237;-3.5531,6.3266,-1.3363;.9527,-.1784,-.9406;-.4684,-2.3353,.7858;1.9581,-2.6699,.5652;.8183,-3.77,-2.309;.5713,-3.9918,-.5743;-.7997,-4.0346,-1.6702;-.0584,-1.6716,-3.4549;-1.6709,-1.8613,-2.769;-.7721,-.361,-2.53;-3.3498,.8375,1.4587;-4.3932,2.2268,-.0338;-4.4415,-1.9879,-.8088;-5.534,-1.5698,-2.9813;-6.0312,.7351,-3.7088;-2.911,3.0916,-2.1258;-6.6852,5.1111,-1.8085;-1.7546,5.1712,-1.5287;-5.5094,7.2048,-1.233;-3.0366,7.2407,-1.0761; 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" 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:3.4241,-2.1273,-1.3786;3.3274,.9112,.2671;1.5316,-.3831,2.4898;4.3478,-1.5879,1.8714;-2.5303,-.9914,.8903;-1.4362,.6144,-.2162;-5.5889,2.8664,-2.369;-5.2797,-1.2512,2.7146;-.0605,-2.0536,-1.3544;.8782,-1.1946,-.5671;-.4552,-1.559,.0285;2.1395,-1.7225,.0499;.154,-3.5421,-1.4751;-.6791,-1.4437,-2.5871;-1.4799,-.5148,.2016;2.7935,-.7673,1.0613;-3.6473,-.1195,1.0173;-4.3477,.1054,-.3026;-4.5476,-.7745,1.9668;-4.6435,1.4028,-.69;-4.6673,-.9746,-1.1161;-5.2446,1.6225,-1.9225;-5.281,-.7391,-2.3365;-5.5634,.554,-2.7496;-4.8744,3.979,-1.9941;-3.4863,3.9871,-1.9257;-5.6046,5.132,-1.7453;-2.8349,5.1652,-1.5887;-4.9381,6.3058,-1.4237;-3.5531,6.3266,-1.3363;.9527,-.1784,-.9406;-.4684,-2.3353,.7858;1.9581,-2.6699,.5652;.8183,-3.77,-2.309;.5713,-3.9918,-.5743;-.7997,-4.0346,-1.6702;-.0584,-1.6716,-3.4549;-1.6709,-1.8613,-2.769;-.7721,-.361,-2.53;-3.3498,.8375,1.4587;-4.3932,2.2268,-.0338;-4.4415,-1.9879,-.8088;-5.534,-1.5698,-2.9813;-6.0312,.7351,-3.7088;-2.911,3.0916,-2.1258;-6.6852,5.1111,-1.8085;-1.7546,5.1712,-1.5287;-5.5094,7.2048,-1.233;-3.0366,7.2407,-1.0761; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br O N C H 3.0600 1.5200 1.8900 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 2649 GEPOL Volume 4335.2403 GEPOL Surface-area 1982.4213 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -11427.12920764 5543.38775500 -16970.51696264 -26917.20346632 9946.68650368 -0.03642904 -22834.78693618 11407.65772854 2.00170688 161.000034209567 161.000034209567 322.000068419134 -389.800923110754 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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5.0292 5.1942 5.3162 5.5237 5.5610 5.6345 5.8423 5.8574 6.0443 6.1050 6.1617 6.2588 6.3246 6.4099 6.5277 6.6019 6.7825 6.8253 7.0090 7.0704 7.1057 7.1821 7.2977 7.3404 7.4558 7.5868 7.6599 7.6939 7.7524 7.8375 7.9016 8.0618 8.1098 8.1832 8.2119 8.2474 8.2886 8.4547 8.5158 8.6112 8.6542 8.7096 8.7802 8.8034 8.8485 9.0579 9.1153 9.1858 9.3429 9.3634 9.4054 9.5079 9.5585 9.6462 9.7626 9.8863 9.9932 10.0345 10.1269 10.1762 10.3017 10.3773 10.4284 10.4932 10.7767 10.8203 10.8798 11.0505 11.0939 11.2394 11.3102 11.3945 11.4501 11.5820 11.7232 11.7750 11.8949 11.9484 12.0165 12.0310 12.0577 12.2256 12.3878 12.4481 12.6024 12.7099 12.7640 12.8910 12.9332 12.9762 13.0650 13.1708 13.1857 13.3018 13.4717 13.6010 13.6424 13.7567 13.8710 13.9354 13.9715 14.0948 14.1812 14.2849 14.3457 14.4074 14.5635 14.6606 14.6997 14.7272 14.8729 14.9378 15.0656 15.1890 15.2131 15.2865 15.4245 15.5115 15.6281 15.6493 15.7549 15.8844 15.9387 16.0101 16.0786 16.1123 16.2701 16.3529 16.4513 16.5216 16.6126 16.6668 16.7495 16.8515 16.9129 17.0285 17.2353 17.3367 17.4358 17.5310 17.5581 17.7733 17.8455 17.9378 18.1117 18.1777 18.3473 18.6276 18.8481 18.9936 19.0865 19.2709 19.4317 19.4564 19.6166 19.7235 19.8566 19.9557 20.0802 20.1672 20.2873 20.3909 20.4501 20.5316 20.6511 20.7783 20.8230 20.8879 21.2256 21.3441 21.4143 21.5433 21.6955 21.7654 21.8409 21.9283 22.0102 22.1087 22.2414 22.4146 22.6110 22.8117 22.9184 23.0908 23.3259 23.4346 23.5376 23.6405 23.6637 23.7672 24.1162 24.2321 24.2902 24.4671 24.5850 24.7700 24.8467 25.0580 25.0927 25.1803 25.2699 25.4527 25.5184 25.6565 25.6650 25.8512 25.9338 26.1917 26.2735 26.4575 26.5676 26.8122 26.9828 27.2019 27.3344 27.4653 27.5852 27.7304 27.7796 27.9839 28.0407 28.1092 28.2120 28.4456 28.6190 28.6869 28.9739 29.0125 29.0666 29.2622 29.4220 29.4620 29.5692 29.7250 29.9018 29.9971 30.1055 30.1852 30.2939 30.4595 30.5824 30.6070 30.7266 30.9249 31.0893 31.3259 31.3725 31.4391 31.6653 31.7427 31.9167 32.0579 32.2573 32.5134 32.6124 32.7159 32.8042 32.9157 33.0677 33.2113 33.2866 33.4252 33.5645 33.7182 33.8384 33.9815 34.0649 34.1237 34.2523 34.3834 34.4900 34.6150 34.9523 35.0733 35.1193 35.1519 35.4055 35.5659 35.7189 35.8957 35.9473 36.0574 36.2367 36.3240 36.5498 36.6037 36.7031 36.8993 37.0734 37.1796 37.2370 37.3011 37.4245 37.5250 37.6312 37.7471 37.8013 38.0609 38.1905 38.2470 38.2748 38.3613 38.4273 38.5298 38.5769 38.6260 38.6629 38.7153 38.8023 38.9595 39.0642 39.1180 39.1706 39.3161 39.3742 39.5430 39.6811 39.7216 39.9274 39.9975 40.0856 40.2068 40.2607 40.3911 40.4217 40.6308 40.6932 40.8110 40.9284 41.1152 41.2383 41.3236 41.3961 41.4897 41.6403 41.6902 41.8040 41.9164 42.0398 42.0705 42.2261 42.2871 42.4200 42.5036 42.6891 42.8199 42.9954 43.1069 43.1985 43.3021 43.4180 43.4397 43.5496 43.6753 43.8207 43.9199 44.0249 44.1241 44.1304 44.3155 44.5095 44.5261 44.6497 44.6921 44.7590 44.8668 44.9651 45.0097 45.0593 45.2028 45.3169 45.4694 45.5374 45.7209 45.8425 45.8639 45.9497 46.1270 46.1396 46.1770 46.3724 46.4098 46.4809 46.6482 46.7080 46.8514 46.9854 47.0191 47.0959 47.2245 47.2386 47.3220 47.4065 47.5375 47.5849 47.8336 47.9754 48.0976 48.1226 48.2856 48.3854 48.5054 48.6045 48.7879 48.9661 49.1053 49.1874 49.2745 49.4333 49.5196 49.7550 49.8252 49.9270 50.2174 50.3362 50.5562 50.6422 50.9317 51.0109 51.1799 51.2181 51.4721 51.6792 51.7912 51.9863 52.1446 52.3259 52.5553 52.7038 52.7460 52.9144 52.9479 53.0942 53.1881 53.3226 53.3909 53.6861 53.7802 54.0825 54.4491 54.7032 54.8381 54.8914 54.9607 55.0344 55.2105 55.4337 55.5681 55.8108 56.0423 56.2155 56.3050 56.4989 56.6246 56.9259 57.0147 57.0866 57.2174 57.3929 57.4367 57.7377 57.9018 58.2138 58.2869 58.2996 58.6063 58.9572 59.2318 59.3268 59.6264 59.8230 59.9199 60.1946 60.4571 60.7302 60.9753 61.1727 61.3964 61.5501 62.2146 62.5894 62.8403 63.0271 63.3592 63.5482 63.8041 63.8472 63.9389 64.1076 64.5217 64.5683 64.7538 64.8784 64.9996 65.3677 65.4480 65.8315 65.9205 66.2642 66.3697 66.6010 67.1429 67.3200 67.4771 67.6553 67.8634 68.0960 68.2152 68.4790 68.6603 68.9789 69.3425 69.4604 69.5647 69.7981 69.8468 70.2005 71.3195 71.6355 71.6576 72.0050 72.1336 72.2190 72.7135 72.7328 73.0871 73.2407 73.5090 73.6043 73.7105 73.8938 74.1441 74.3070 74.4516 74.6060 75.0009 75.0960 75.2058 75.4387 75.6280 76.0049 76.1454 76.2157 76.3470 76.5020 76.5698 76.7699 76.8442 77.1753 77.3119 77.6016 77.6908 77.9452 78.1248 78.2754 78.3666 78.5406 78.8055 78.8212 78.9578 79.0815 79.1521 79.2553 79.4387 79.5895 79.6683 79.8141 79.8623 79.9505 80.0093 80.3154 80.4753 80.5582 80.7109 80.8836 81.2394 81.2971 81.5525 81.6684 81.7525 82.0164 82.1379 82.2285 82.3045 82.4143 82.5235 82.6743 82.9636 83.1155 83.2973 83.4277 83.6112 83.7543 83.8961 84.1049 84.1974 84.4145 84.4543 84.5365 84.5810 84.8890 84.9135 85.0263 85.1447 85.3603 85.4409 85.4861 85.7076 85.7225 85.7563 85.8896 86.0136 86.1251 86.2574 86.3382 86.5515 86.6565 86.7866 86.9358 87.0969 87.3542 87.4296 87.7195 87.8043 87.9067 88.1695 88.2492 88.3536 88.4619 88.6465 88.7542 88.8665 88.9495 89.2356 89.3159 89.4869 89.5837 89.6327 89.7081 89.8458 89.8968 89.9294 90.0694 90.2133 90.4781 90.6444 90.8185 90.9754 91.1567 91.2967 91.4829 91.6396 91.7609 91.8962 91.9735 92.1375 92.3475 92.5927 92.6395 92.6794 92.8166 92.8984 92.9505 93.0928 93.1849 93.3821 93.4424 93.5106 93.5890 93.7104 93.7987 93.9985 94.0368 94.1043 94.4316 94.5845 94.6743 94.8042 94.9401 95.1115 95.2149 95.3733 95.5392 95.5574 95.6241 95.7762 95.9766 96.0441 96.3349 96.5104 96.5903 96.7904 96.8832 96.9843 97.1342 97.2286 97.3349 97.3636 97.5409 97.8184 97.9473 98.0109 98.0473 98.1824 98.3805 98.4436 98.6262 98.7576 98.9236 99.0242 99.1354 99.3122 99.4305 99.6064 99.7758 99.9497 100.0530 100.2012 100.5172 100.8316 101.0302 101.1153 101.3700 101.5896 101.8278 102.0325 102.3649 102.4701 102.6841 102.9282 103.0879 103.1711 103.3799 103.6746 103.7237 103.8915 104.2548 104.3210 104.5293 104.8050 104.9382 104.9986 105.2343 105.4240 105.4721 105.5666 105.6364 105.8119 105.8275 105.9663 106.1215 106.2118 106.3618 106.4259 106.5479 106.7911 107.0547 107.1567 107.4339 107.5550 107.6455 107.6988 107.8298 107.9226 108.1322 108.3331 108.4430 108.9042 109.1306 109.2026 109.3117 109.5639 109.8107 109.9261 110.1288 110.2731 110.3918 110.4850 110.5841 110.8488 110.9402 111.0438 111.2010 111.4187 111.5173 111.5672 111.7723 112.0007 112.4420 112.5113 112.7034 112.7768 112.9505 113.0847 113.1990 113.2609 113.3983 113.4988 113.6633 113.7344 113.8892 114.0600 114.1823 114.3263 114.4172 114.6713 114.8041 114.9652 115.0860 115.2282 115.4332 115.5574 115.6596 115.7584 115.9354 116.0537 116.1915 116.2563 116.3460 116.4980 116.5217 116.7211 116.7768 117.0901 117.1763 117.3546 117.4424 117.5493 117.6365 117.7884 117.9103 118.0101 118.1576 118.2580 118.2935 118.4124 118.4938 118.5304 118.6338 118.8643 119.0192 119.1116 119.1618 119.3630 119.5211 119.5342 120.0152 120.0853 120.3038 120.3963 120.4291 120.4989 120.7076 120.8148 120.8776 121.2310 121.3645 121.4857 121.5402 121.7964 122.0471 122.1452 122.3683 122.6085 122.7301 123.1231 123.2257 123.6955 123.7795 124.2517 124.5131 124.6367 124.9851 125.0927 125.3925 125.7663 125.9269 125.9735 126.2226 126.4142 126.5657 126.9044 127.2657 127.3964 127.8001 127.9407 128.1220 128.3655 128.8449 129.1791 129.2373 129.3094 129.3943 129.4776 129.6997 129.7893 129.9442 130.2303 130.3833 130.5602 130.6497 130.8127 130.9272 131.1331 131.4221 131.5043 131.6819 132.0453 132.1006 132.3409 132.3580 132.5821 132.7687 132.9301 133.1800 133.4930 133.6762 134.0548 134.2196 134.3216 134.6495 134.9039 135.0690 135.4261 135.6026 135.7041 136.3402 136.4941 137.0836 137.3110 137.4016 137.9310 138.2631 138.4245 138.7864 138.9524 139.1583 139.4305 139.5658 139.6946 139.9249 140.4859 140.6212 141.2090 141.3794 141.9578 142.1733 142.4188 142.9053 143.1495 143.4319 143.8022 144.1397 144.2824 144.4261 144.4534 144.5613 144.8165 145.2064 145.3802 145.6526 145.8296 146.2849 146.6351 146.7653 147.1579 147.3729 147.6228 147.7492 147.9168 148.1358 148.3888 148.5429 148.6064 149.0899 149.4998 149.8432 150.1885 150.2200 150.4307 150.7940 151.0346 151.2755 151.7093 152.2519 152.2927 152.4242 152.9124 153.3739 154.1202 154.5047 154.8686 154.9504 155.7875 155.8664 155.9875 156.0908 156.6323 156.9877 157.2551 157.3501 157.9110 158.1573 159.1277 159.2506 159.6955 159.8716 160.2381 160.3445 160.6773 160.9510 161.8700 162.1765 162.3562 162.5868 163.1926 164.4000 165.4086 166.9040 167.8133 169.2118 170.2131 171.4873 172.1657 172.6582 172.8215 174.4604 175.3266 177.6175 177.8999 178.9478 180.7994 182.5657 185.3925 186.3946 187.0195 187.4430 189.0430 189.3044 192.0650 192.3032 193.2201 194.8072 196.5985 199.0294 202.2995 204.8991 206.5257 207.0692 209.8003 211.2538 211.7355 212.8392 605.3361 617.9798 621.1032 625.6504 627.5427 630.5366 631.5016 631.8774 632.4937 634.0897 634.2352 635.1442 636.7147 636.7916 637.7578 639.8407 642.4597 643.4004 648.3526 651.0900 657.3157 658.0478 876.1122 1200.8423 1212.8539 1214.7804 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 -0.084134 -0.013693 -0.013069 -0.002353 -0.272358 -0.449627 -0.334389 -0.099784 0.102441 -0.086894 -0.146870 -0.153731 -0.264811 -0.263704 0.394640 0.036407 0.417773 0.028845 -0.219024 -0.221468 -0.261730 0.316802 -0.110731 -0.238737 0.312080 -0.214713 -0.261447 -0.139899 -0.117849 -0.193332 0.114902 0.121655 0.168180 0.098848 0.093977 0.109358 0.103915 0.101596 0.095480 0.143512 0.149041 0.149254 0.162547 0.150946 0.159234 0.147954 0.162421 0.161286 0.161256 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 35.0841 35.0137 35.0131 35.0024 8.2724 8.4496 8.3344 7.0998 5.8976 6.0869 6.1469 6.1537 6.2648 6.2637 5.6054 5.9636 5.5822 5.9712 6.2190 6.2215 6.2617 5.6832 6.1107 6.2387 5.6879 6.2147 6.2614 6.1399 6.1178 6.1933 0.8851 0.8783 0.8318 0.9012 0.9060 0.8906 0.8961 0.8984 0.9045 0.8565 0.8510 0.8507 0.8375 0.8491 0.8408 0.8520 0.8376 0.8387 0.8387 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 -0.0841 -0.0137 -0.0131 -0.0024 -0.2724 -0.4496 -0.3344 -0.0998 0.1024 -0.0869 -0.1469 -0.1537 -0.2648 -0.2637 0.3946 0.0364 0.4178 0.0288 -0.2190 -0.2215 -0.2617 0.3168 -0.1107 -0.2387 0.3121 -0.2147 -0.2614 -0.1399 -0.1178 -0.1933 0.1149 0.1217 0.1682 0.0988 0.0940 0.1094 0.1039 0.1016 0.0955 0.1435 0.1490 0.1493 0.1625 0.1509 0.1592 0.1480 0.1624 0.1613 0.1613 1.1801 1.2220 1.2250 1.2299 2.1327 2.0550 2.0804 3.1104 3.8666 3.7454 3.8596 4.0585 3.8961 3.8999 4.1612 4.3601 3.7104 3.5757 4.0810 3.9553 3.9618 3.6942 3.8896 4.0075 3.6571 3.9155 4.0142 3.8808 3.8708 3.9078 1.0465 1.0238 0.9935 1.0051 1.0031 1.0031 1.0040 1.0017 1.0138 1.0170 1.0040 1.0115 0.9877 1.0048 0.9989 1.0079 0.9891 0.9879 0.9894 1.1801 1.2220 1.2250 1.2299 2.1327 2.0550 2.0804 3.1104 3.8666 3.7454 3.8596 4.0585 3.8961 3.8999 4.1612 4.3601 3.7104 3.5757 4.0810 3.9553 3.9618 3.6942 3.8896 4.0075 3.6571 3.9155 4.0142 3.8808 3.8708 3.9078 1.0465 1.0238 0.9935 1.0051 1.0031 1.0031 1.0040 1.0017 1.0138 1.0170 1.0040 1.0115 0.9877 1.0048 0.9989 1.0079 0.9891 0.9879 0.9894 -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 1.0464 1.0936 1.0870 1.1220 1.1596 0.8607 1.9059 0.9705 0.9219 3.0553 0.9594 0.8596 0.9450 0.9426 0.9440 0.8915 0.9649 0.9993 1.0158 0.9841 0.9945 0.9946 0.9868 0.9866 0.9865 0.9945 0.9855 0.8756 0.9363 0.9837 1.3694 1.3263 1.3609 0.9632 1.4306 0.9995 1.3743 1.4302 0.9833 0.9835 1.3471 1.3798 1.4179 0.9679 1.4289 0.9865 1.4122 0.9768 1.4028 0.9786 0.9828 0 11 1 15 2 15 3 15 4 14 4 16 5 14 6 21 6 24 7 18 8 9 8 10 8 12 8 13 9 10 9 11 9 30 10 14 10 31 11 15 11 32 12 33 12 34 12 35 13 36 13 37 13 38 16 17 16 18 16 39 17 19 17 20 19 21 19 40 20 22 20 41 21 23 22 23 22 42 23 43 24 25 24 26 25 27 25 44 26 28 26 45 27 29 27 46 28 29 28 47 29 48 -0.030117110 -11427.159324746928 -157.34919 157.75942 0.41023 36.51640 -36.97818 -0.46177 -55.44993 54.25164 -1.19829 1.34811 3.42663