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:3.1428,-3.2473,-.8766;3.8588,.08,-.3109;2.0085,.0133,2.2295;4.4331,-1.9439,2.0304;-2.0806,.0321,1.033;-.9439,.6993,-.7709;-5.6165,2.9936,-2.802;-4.2692,1.355,3.1203;-.2437,-2.4045,-.78;.9354,-1.5677,-.3913;-.3778,-1.3608,.3176;2.1071,-2.1285,.3598;-.3684,-3.838,-.3221;-.8455,-2.1696,-2.1436;-1.12,-.1069,.1041;3.0383,-1.0821,.9968;-2.9456,1.1449,.8775;-3.923,.9696,-.2636;-3.6758,1.2459,2.143;-4.2877,2.0857,-1.001;-4.4651,-.2786,-.5425;-5.2276,1.9524,-2.0159;-5.3753,-.4,-1.5812;-5.7676,.7087,-2.3145;-5.6966,4.2658,-2.3014;-5.2866,5.2942,-3.1377;-6.2225,4.5396,-1.0445;-5.401,6.609,-2.7095;-6.3167,5.8586,-.6245;-5.9083,6.8972,-1.4504;1.1887,-.8033,-1.1193;-.4797,-1.7806,1.3121;1.7736,-2.7966,1.1584;-1.4221,-4.1188,-.2781;.122,-4.5142,-1.0233;.0504,-4.0161,.6684;-.7093,-1.1532,-2.5061;-.3771,-2.8389,-2.8671;-1.915,-2.3873,-2.137;-2.378,2.073,.7514;-3.8368,3.0461,-.7814;-4.1868,-1.1506,.035;-5.7968,-1.3685,-1.8155;-6.4874,.6128,-3.1176;-4.8873,5.0654,-4.1179;-6.5584,3.7412,-.3947;-5.0847,7.4099,-3.3651;-6.7211,6.0719,.3566;-5.9892,7.9231,-1.1161; 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 5448.5211081111 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 6.907e-06 Time for diagonalization 0.427 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.372 sec Total time needed 0.807 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:3.1428,-3.2473,-.8766;3.8588,.08,-.3109;2.0085,.0133,2.2295;4.4331,-1.9439,2.0304;-2.0806,.0321,1.033;-.9439,.6993,-.7709;-5.6165,2.9936,-2.802;-4.2692,1.355,3.1203;-.2437,-2.4045,-.78;.9354,-1.5677,-.3913;-.3778,-1.3608,.3176;2.1071,-2.1285,.3598;-.3684,-3.838,-.3221;-.8455,-2.1696,-2.1436;-1.12,-.1069,.1041;3.0383,-1.0821,.9968;-2.9456,1.1449,.8775;-3.923,.9696,-.2636;-3.6758,1.2459,2.143;-4.2877,2.0857,-1.001;-4.4651,-.2786,-.5425;-5.2276,1.9524,-2.0159;-5.3753,-.4,-1.5812;-5.7676,.7087,-2.3145;-5.6966,4.2658,-2.3014;-5.2866,5.2942,-3.1377;-6.2225,4.5396,-1.0445;-5.401,6.609,-2.7095;-6.3167,5.8586,-.6245;-5.9083,6.8972,-1.4504;1.1887,-.8033,-1.1193;-.4797,-1.7806,1.3121;1.7736,-2.7966,1.1584;-1.4221,-4.1188,-.2781;.122,-4.5142,-1.0233;.0504,-4.0161,.6684;-.7093,-1.1532,-2.5061;-.3771,-2.8389,-2.8671;-1.915,-2.3873,-2.137;-2.378,2.073,.7514;-3.8368,3.0461,-.7814;-4.1868,-1.1506,.035;-5.7968,-1.3685,-1.8155;-6.4874,.6128,-3.1176;-4.8873,5.0654,-4.1179;-6.5584,3.7412,-.3947;-5.0847,7.4099,-3.3651;-6.7211,6.0719,.3566;-5.9892,7.9231,-1.1161; 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:3.1428,-3.2473,-.8766;3.8588,.08,-.3109;2.0085,.0133,2.2295;4.4331,-1.9439,2.0304;-2.0806,.0321,1.033;-.9439,.6993,-.7709;-5.6165,2.9936,-2.802;-4.2692,1.355,3.1203;-.2437,-2.4045,-.78;.9354,-1.5677,-.3913;-.3778,-1.3608,.3176;2.1071,-2.1285,.3598;-.3684,-3.838,-.3221;-.8455,-2.1696,-2.1436;-1.12,-.1069,.1041;3.0383,-1.0821,.9968;-2.9456,1.1449,.8775;-3.923,.9696,-.2636;-3.6758,1.2459,2.143;-4.2877,2.0857,-1.001;-4.4651,-.2786,-.5425;-5.2276,1.9524,-2.0159;-5.3753,-.4,-1.5812;-5.7676,.7087,-2.3145;-5.6966,4.2658,-2.3014;-5.2866,5.2942,-3.1377;-6.2225,4.5396,-1.0445;-5.401,6.609,-2.7095;-6.3167,5.8586,-.6245;-5.9083,6.8972,-1.4504;1.1887,-.8033,-1.1193;-.4797,-1.7806,1.3121;1.7736,-2.7966,1.1584;-1.4221,-4.1188,-.2781;.122,-4.5142,-1.0233;.0504,-4.0161,.6684;-.7093,-1.1532,-2.5061;-.3771,-2.8389,-2.8671;-1.915,-2.3873,-2.137;-2.378,2.073,.7514;-3.8368,3.0461,-.7814;-4.1868,-1.1506,.035;-5.7968,-1.3685,-1.8155;-6.4874,.6128,-3.1176;-4.8873,5.0654,-4.1179;-6.5584,3.7412,-.3947;-5.0847,7.4099,-3.3651;-6.7211,6.0719,.3566;-5.9892,7.9231,-1.1161; 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 2647 GEPOL Volume 4402.0188 GEPOL Surface-area 2003.9119 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -11427.14543158 5448.52110811 -16875.66653969 -26727.57643986 9851.90990017 -0.03148282 -22834.81688433 11407.67145275 2.00170709 161.000278465279 161.000278465279 322.000556930558 -389.801828378666 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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4.9448 5.1671 5.2372 5.4002 5.5344 5.6435 5.6931 5.8507 6.0321 6.0885 6.1389 6.2809 6.3108 6.4086 6.4557 6.5306 6.6980 6.7782 6.8488 7.0063 7.0929 7.1466 7.2168 7.3480 7.4309 7.5321 7.5718 7.7090 7.7281 7.8188 7.9323 8.0169 8.0665 8.1525 8.1781 8.1971 8.3021 8.4752 8.5471 8.5649 8.6293 8.6902 8.7319 8.8257 8.9060 8.9168 9.0883 9.1235 9.2361 9.3281 9.4092 9.4547 9.4921 9.6248 9.6889 9.8937 9.9201 10.0300 10.1084 10.1956 10.2333 10.3096 10.4715 10.5099 10.7381 10.7962 10.8159 10.9995 11.0526 11.1202 11.3578 11.4053 11.4536 11.5819 11.6161 11.6649 11.7677 11.8415 11.9975 12.0343 12.1082 12.2532 12.3965 12.4629 12.5386 12.6748 12.7923 12.8536 12.9299 12.9901 13.0421 13.0992 13.1780 13.2419 13.4105 13.5318 13.6401 13.6690 13.7422 13.9040 13.9717 14.0201 14.1602 14.2073 14.2528 14.3861 14.3988 14.5988 14.6333 14.6559 14.7592 14.8951 14.9166 14.9836 15.1766 15.2669 15.3109 15.3789 15.5663 15.6892 15.7144 15.7849 15.8615 15.9645 16.0152 16.0778 16.1578 16.1996 16.2945 16.4228 16.5242 16.5279 16.6705 16.7845 16.8320 16.9443 17.0875 17.1932 17.3915 17.4606 17.5984 17.6765 17.7734 17.8995 18.1605 18.2521 18.3428 18.4697 18.5800 18.8153 18.9118 18.9989 19.2578 19.4511 19.5571 19.7632 19.8377 19.8823 19.9727 20.0664 20.1018 20.2846 20.3612 20.4503 20.5475 20.7322 20.8198 21.0399 21.1603 21.2657 21.3029 21.4076 21.5722 21.6807 21.8020 21.9055 22.0774 22.1305 22.2691 22.3968 22.5605 22.8495 22.9021 23.0301 23.1530 23.2952 23.3508 23.5477 23.6802 23.8670 23.9818 24.1389 24.2187 24.4073 24.6069 24.6641 24.7810 24.8245 24.9218 24.9794 25.1480 25.3832 25.4365 25.5196 25.6657 25.9092 26.0253 26.1570 26.2239 26.4631 26.4867 26.8713 26.8941 27.1187 27.1800 27.3099 27.4757 27.6025 27.6517 27.7264 27.9972 28.0369 28.2304 28.4707 28.6518 28.7465 28.9031 28.9628 29.0620 29.1582 29.2496 29.4606 29.4785 29.6856 29.8139 29.9310 29.9802 30.2018 30.2446 30.3092 30.4933 30.5914 30.7321 30.9710 31.1061 31.2822 31.3168 31.3830 31.5361 31.6961 31.8955 32.1053 32.2548 32.3664 32.5162 32.6673 32.6798 32.9333 33.0969 33.1346 33.2481 33.3774 33.5284 33.6324 33.7458 33.8832 33.9368 34.0052 34.1508 34.3129 34.4504 34.6732 34.8390 34.9731 35.0916 35.1911 35.3846 35.4994 35.6434 35.7154 35.7900 36.0454 36.1071 36.2355 36.5128 36.5683 36.5956 36.6925 36.9556 37.0369 37.1959 37.2551 37.4005 37.4303 37.6337 37.7221 37.8237 37.9588 38.0590 38.1941 38.2592 38.3679 38.4008 38.4181 38.5431 38.5804 38.6907 38.7899 38.8330 38.8860 38.9583 39.0674 39.1123 39.2523 39.4815 39.5318 39.5953 39.6551 39.8708 39.9083 39.9923 40.1344 40.2586 40.4012 40.4815 40.5356 40.6973 40.7352 40.8397 40.9562 41.0623 41.2205 41.2927 41.3984 41.4905 41.5953 41.6238 41.8083 41.9270 42.0867 42.2032 42.3049 42.3701 42.4479 42.6549 42.7397 42.9072 43.0283 43.1068 43.2477 43.3260 43.3858 43.5537 43.6499 43.7475 43.8311 43.9387 44.0897 44.1206 44.2914 44.3301 44.3753 44.5315 44.5605 44.6336 44.7590 44.8720 45.0287 45.0382 45.1458 45.3161 45.4409 45.5430 45.5640 45.6927 45.8065 45.9107 46.0319 46.0670 46.1971 46.2693 46.3271 46.5004 46.6037 46.6667 46.8229 46.9254 46.9453 47.0414 47.1390 47.1906 47.3300 47.4068 47.5027 47.5399 47.7378 47.8733 48.0187 48.0649 48.1996 48.2776 48.3635 48.5632 48.7188 48.7501 48.9116 49.0864 49.2836 49.3841 49.6220 49.6603 49.7377 49.9504 50.0994 50.2314 50.3863 50.6069 50.8837 51.0829 51.1091 51.2567 51.3801 51.5365 51.7467 51.7906 51.9150 52.1667 52.4465 52.5519 52.6544 52.8769 52.8917 53.0578 53.1166 53.1833 53.3343 53.5414 53.7013 53.8466 54.3868 54.6775 54.7926 54.8355 54.8790 54.9419 55.0464 55.3693 55.5014 55.7898 56.1042 56.1897 56.2517 56.4675 56.4905 56.5710 56.7460 56.9987 57.0951 57.2321 57.4601 57.6009 57.9301 57.9999 58.1055 58.3990 58.5244 58.9914 59.0495 59.3666 59.5695 59.7317 59.9630 60.2301 60.4421 60.8316 60.9587 61.0301 61.4152 61.5282 62.3035 62.5042 62.7833 63.1383 63.2354 63.4738 63.6808 63.7598 63.9653 64.2017 64.3435 64.3932 64.7703 64.8870 65.0748 65.2675 65.6244 65.6902 65.9099 66.2167 66.3483 66.5705 67.1326 67.3557 67.6158 67.7699 67.8166 67.8917 68.1433 68.4833 68.6993 68.8267 69.0517 69.2589 69.5633 69.6661 69.9519 70.2001 71.1511 71.4366 71.5670 71.6847 72.0380 72.2594 72.5016 72.7163 73.0317 73.2577 73.4056 73.5261 73.6698 73.9203 73.9934 74.1422 74.4224 74.6657 74.9214 75.0273 75.2018 75.3990 75.7957 75.9888 76.0274 76.1697 76.3697 76.4386 76.5944 76.6878 76.8840 77.1300 77.3206 77.5797 77.7039 77.9742 78.0646 78.0855 78.2657 78.5138 78.6050 78.8415 78.9264 79.0341 79.0541 79.2513 79.3287 79.4967 79.6547 79.7580 79.9022 79.9437 79.9893 80.0733 80.2990 80.6029 80.6194 80.8916 81.1001 81.4518 81.5488 81.6564 81.8048 81.8630 82.1253 82.1815 82.3051 82.3749 82.5826 82.6486 82.7885 83.0215 83.1131 83.3421 83.5349 83.8164 83.8610 84.0220 84.0609 84.3863 84.4506 84.4685 84.6231 84.6745 84.9034 84.9992 85.1854 85.2921 85.4013 85.4758 85.5865 85.6466 85.7712 85.8124 85.9061 86.1310 86.2082 86.3508 86.4641 86.6197 86.7348 86.9173 87.0389 87.1395 87.3748 87.6022 87.8149 87.9218 88.1206 88.1749 88.3206 88.4932 88.5528 88.7023 88.8383 88.9582 89.0677 89.1651 89.2632 89.5034 89.5444 89.5865 89.6722 89.7600 89.9048 89.9509 90.2353 90.4676 90.5079 90.6263 90.7531 91.0070 91.3580 91.3720 91.4930 91.6301 91.8146 92.0756 92.2290 92.3755 92.4213 92.4964 92.6589 92.7026 92.7858 92.9290 93.1370 93.2158 93.2730 93.3445 93.4456 93.5959 93.7136 93.8373 93.9077 94.0188 94.1253 94.2379 94.5476 94.6500 94.6885 94.8605 94.9852 95.3163 95.4889 95.5145 95.5927 95.6311 95.7039 96.0581 96.1243 96.3486 96.4015 96.5203 96.7696 96.8001 96.9136 97.0842 97.2390 97.3672 97.6049 97.6526 97.7236 97.8153 97.9614 98.1491 98.2288 98.3501 98.4832 98.5079 98.7048 98.8149 98.9217 99.2261 99.2523 99.4741 99.5716 99.6812 99.8755 100.0593 100.1762 100.5579 100.7628 101.0832 101.1749 101.3294 101.5471 101.8172 102.2349 102.3419 102.3962 102.6150 102.8602 103.0038 103.0551 103.1987 103.4497 103.7384 103.8320 104.2315 104.2723 104.6216 104.8262 104.9402 105.0129 105.1461 105.3907 105.5142 105.5774 105.6581 105.7370 105.8048 105.9588 106.0085 106.3002 106.3348 106.4818 106.5608 106.6178 107.0112 107.1227 107.2820 107.4112 107.4702 107.6212 107.7028 107.9512 108.0010 108.0497 108.4098 108.8383 108.9135 109.1089 109.3440 109.5178 109.6796 109.9227 110.0188 110.1466 110.3337 110.4223 110.4277 110.8343 110.9058 110.9877 111.1193 111.2340 111.3952 111.5234 111.5940 112.0039 112.2868 112.4280 112.6541 112.7699 112.9417 113.0263 113.0674 113.2960 113.3442 113.5081 113.7033 113.7699 113.8600 113.9368 113.9915 114.2362 114.2988 114.5154 114.6934 114.9253 115.0184 115.1832 115.2251 115.3195 115.4946 115.6724 115.7887 115.8413 116.0764 116.1934 116.2334 116.4634 116.5840 116.5917 116.6981 116.9623 117.1267 117.2393 117.3175 117.3947 117.6512 117.7748 117.8973 117.9550 117.9960 118.1075 118.2083 118.2653 118.3960 118.4850 118.6036 118.8392 118.8708 119.0619 119.2686 119.3275 119.4820 119.5832 119.7860 120.0037 120.2646 120.3028 120.4018 120.4620 120.6525 120.7746 120.8700 121.1231 121.1425 121.3642 121.4730 121.7277 121.8002 122.0221 122.1061 122.3862 122.6753 122.9243 123.0840 123.4536 123.8073 124.1967 124.4568 124.6593 124.8398 124.9771 125.2527 125.6869 125.8525 126.0949 126.1770 126.3796 126.4218 127.0028 127.1327 127.3774 127.6301 127.9124 128.0223 128.3115 128.9260 129.0378 129.1935 129.3097 129.3533 129.4777 129.5618 129.8509 129.9677 130.1939 130.3024 130.5167 130.5261 130.8107 130.9251 131.0969 131.2602 131.4543 131.7715 131.9353 131.9988 132.2348 132.2901 132.3868 132.6168 132.8849 132.9620 133.4174 133.5951 134.0157 134.1811 134.2648 134.6343 134.8849 135.0588 135.3853 135.5043 135.6942 136.4076 136.4863 136.7228 136.9894 137.2748 137.9637 138.1013 138.2030 138.6423 138.8521 139.1902 139.3072 139.4015 139.4431 139.6905 140.3608 140.7221 141.1295 141.3293 141.5912 141.9158 142.2810 142.7900 142.9442 143.2944 143.7082 144.0494 144.2623 144.2965 144.4232 144.5981 144.7579 144.8291 145.4812 145.6806 145.9755 146.2357 146.2814 146.5221 147.0394 147.2750 147.5410 147.6963 147.7948 148.1245 148.3081 148.4849 148.6219 149.0162 149.4706 149.8861 150.0123 150.1402 150.3222 150.6787 151.0002 151.1881 151.6647 152.2501 152.3431 152.5285 152.9430 153.4280 154.0768 154.4292 154.8201 154.8785 155.7743 155.8283 155.8836 156.0570 156.6865 156.9525 157.2090 157.3583 157.9714 158.1247 158.9101 159.2039 159.5976 159.7344 160.2093 160.3781 160.8172 161.1418 161.7716 161.9143 162.2287 162.5206 163.2170 164.3105 165.6418 166.9047 168.0780 169.2044 170.3044 171.6076 172.1968 172.9552 173.1873 174.5764 175.7052 177.6837 178.1122 179.0668 180.8196 182.4665 185.2858 186.5634 187.1475 187.4800 189.0973 189.4323 192.1343 192.4820 193.2604 195.1757 196.2114 199.0543 202.2608 205.0625 206.5670 207.1932 209.7586 211.3182 211.7502 212.8330 605.0534 618.0583 620.8526 625.5472 627.2497 630.7124 631.6758 631.8976 632.7462 634.0646 634.3198 635.1590 636.6814 636.8099 637.4338 639.8836 641.9445 642.9477 648.0669 650.8629 657.3131 658.0595 876.3085 1200.8127 1213.1256 1214.8791 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 -0.080560 -0.010191 -0.011972 -0.001707 -0.275894 -0.424201 -0.324379 -0.086112 0.098514 -0.081678 -0.144738 -0.167012 -0.263539 -0.261634 0.371496 0.036583 0.406290 0.033391 -0.227265 -0.206517 -0.233732 0.284061 -0.121131 -0.227274 0.296517 -0.254831 -0.206156 -0.115718 -0.137396 -0.189233 0.118034 0.118567 0.168790 0.108683 0.099922 0.092397 0.097838 0.102768 0.098853 0.141624 0.143393 0.148049 0.158786 0.148440 0.146113 0.157967 0.158123 0.159664 0.158005 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 35.0806 35.0102 35.0120 35.0017 8.2759 8.4242 8.3244 7.0861 5.9015 6.0817 6.1447 6.1670 6.2635 6.2616 5.6285 5.9634 5.5937 5.9666 6.2273 6.2065 6.2337 5.7159 6.1211 6.2273 5.7035 6.2548 6.2062 6.1157 6.1374 6.1892 0.8820 0.8814 0.8312 0.8913 0.9001 0.9076 0.9022 0.8972 0.9011 0.8584 0.8566 0.8520 0.8412 0.8516 0.8539 0.8420 0.8419 0.8403 0.8420 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 -0.0806 -0.0102 -0.0120 -0.0017 -0.2759 -0.4242 -0.3244 -0.0861 0.0985 -0.0817 -0.1447 -0.1670 -0.2635 -0.2616 0.3715 0.0366 0.4063 0.0334 -0.2273 -0.2065 -0.2337 0.2841 -0.1211 -0.2273 0.2965 -0.2548 -0.2062 -0.1157 -0.1374 -0.1892 0.1180 0.1186 0.1688 0.1087 0.0999 0.0924 0.0978 0.1028 0.0989 0.1416 0.1434 0.1480 0.1588 0.1484 0.1461 0.1580 0.1581 0.1597 0.1580 1.1840 1.2235 1.2262 1.2297 2.1180 2.0889 2.0883 3.1131 3.8676 3.7425 3.8601 4.0713 3.8986 3.8968 4.1871 4.3498 3.7205 3.6080 4.0736 3.9887 3.9516 3.7323 3.9096 4.0066 3.6810 4.0159 3.9198 3.8796 3.8856 3.9112 1.0443 1.0241 0.9932 1.0029 1.0057 1.0040 1.0169 1.0037 1.0020 1.0196 1.0062 1.0123 0.9893 1.0052 1.0084 0.9967 0.9890 0.9900 0.9907 1.1840 1.2235 1.2262 1.2297 2.1180 2.0889 2.0883 3.1131 3.8676 3.7425 3.8601 4.0713 3.8986 3.8968 4.1871 4.3498 3.7205 3.6080 4.0736 3.9887 3.9516 3.7323 3.9096 4.0066 3.6810 4.0159 3.9198 3.8796 3.8856 3.9112 1.0443 1.0241 0.9932 1.0029 1.0057 1.0040 1.0169 1.0037 1.0020 1.0196 1.0062 1.0123 0.9893 1.0052 1.0084 0.9967 0.9890 0.9900 0.9907 -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 1.0547 1.0971 1.0861 1.1180 1.1384 0.8621 1.9476 0.9724 0.9306 3.0559 0.9634 0.8533 0.9479 0.9469 0.9414 0.8890 0.9653 1.0019 1.0168 0.9789 0.9966 0.9864 0.9943 0.9863 0.9849 0.9869 0.9929 0.8804 0.9341 0.9862 1.3954 1.3273 1.3726 0.9548 1.4288 0.9934 1.3815 1.4377 0.9823 0.9816 1.3846 1.3496 1.4323 0.9833 1.4196 0.9691 1.4047 0.9779 1.4134 0.9758 0.9819 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 -0.029380732 -11427.174812311165 -174.97885 174.53746 -0.44139 55.72305 -56.59209 -0.86905 -47.24230 46.43921 -0.80309 1.26294 3.21013