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:2.5492,-2.8361,1.158;2.4595,-.8719,-.6743;2.9263,-2.798,-1.4966;-4.39,.6559,-.677;.8833,-2.4033,-1.0276;.3703,3.806,-.5665;-3.9794,-.5982,1.337;-4.2233,.7817,.7164;-2.6714,-1.1363,.7711;-5.1703,-1.511,1.0449;-3.8788,-.4206,2.8558;-1.4649,-.5217,1.1039;-2.6155,-2.1897,-.1367;-3.9689,1.7735,-1.4272;-.2551,-.9139,.5549;-1.4149,-2.6071,-.693;-.2416,-1.9585,-.3547;-2.4726,1.7989,-1.6033;-1.6996,2.7792,-.9948;-1.846,.8001,-2.3462;-.3182,2.7751,-1.146;-.4682,.8026,-2.4898;.308,1.7897,-1.8961;2.1336,-2.1706,-.6373;1.5918,3.571,.0035;2.5969,4.5001,-.2229;1.815,2.4747,.8271;3.8348,4.3256,.3807;3.0617,2.3019,1.4091;4.0768,3.2238,1.1891;-5.1197,1.2347,1.1636;-3.3806,1.4399,.9617;-6.0759,-1.0823,1.4784;-5.3581,-1.6504,-.0194;-5.0324,-2.4982,1.4902;-3.6517,-1.3692,3.3444;-4.8255,-.0583,3.2614;-3.1091,.2946,3.1478;-1.4485,.3099,1.7967;-3.5156,-2.71,-.4334;-4.4547,1.6872,-2.4021;-4.3151,2.7126,-.9784;.6353,-.3754,.8396;-1.3979,-3.4262,-1.401;-2.17,3.5586,-.4061;-2.4361,.0255,-2.8207;.0157,.033,-3.0775;1.3825,1.7865,-2.0287;2.4094,5.3547,-.8609;1.021,1.7664,1.0227;4.6162,5.0543,.2072;3.2344,1.4429,2.0449;5.0469,3.0863,1.6483; 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 3618.3059953865 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 4.799e-06 Time for diagonalization 0.753 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.776 sec Total time needed 1.549 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:2.5492,-2.8361,1.158;2.4595,-.8719,-.6743;2.9263,-2.798,-1.4966;-4.39,.6559,-.677;.8833,-2.4033,-1.0276;.3703,3.806,-.5665;-3.9794,-.5982,1.337;-4.2233,.7817,.7164;-2.6714,-1.1363,.7711;-5.1703,-1.511,1.0449;-3.8788,-.4206,2.8558;-1.4649,-.5217,1.1039;-2.6155,-2.1897,-.1367;-3.9689,1.7735,-1.4272;-.2551,-.9139,.5549;-1.4149,-2.6071,-.693;-.2416,-1.9585,-.3547;-2.4726,1.7989,-1.6033;-1.6996,2.7792,-.9948;-1.846,.8001,-2.3462;-.3182,2.7751,-1.146;-.4682,.8026,-2.4898;.308,1.7897,-1.8961;2.1336,-2.1706,-.6373;1.5918,3.571,.0035;2.5969,4.5001,-.2229;1.815,2.4747,.8271;3.8348,4.3256,.3807;3.0617,2.3019,1.4091;4.0768,3.2238,1.1891;-5.1197,1.2347,1.1636;-3.3806,1.4399,.9617;-6.0759,-1.0823,1.4784;-5.3581,-1.6504,-.0194;-5.0324,-2.4982,1.4902;-3.6517,-1.3692,3.3444;-4.8255,-.0583,3.2614;-3.1091,.2946,3.1478;-1.4485,.3099,1.7967;-3.5156,-2.71,-.4334;-4.4547,1.6872,-2.4021;-4.3151,2.7126,-.9784;.6353,-.3754,.8396;-1.3979,-3.4262,-1.401;-2.17,3.5586,-.4061;-2.4361,.0255,-2.8207;.0157,.033,-3.0775;1.3825,1.7865,-2.0287;2.4094,5.3547,-.8609;1.021,1.7664,1.0227;4.6162,5.0543,.2072;3.2344,1.4429,2.0449;5.0469,3.0863,1.6483; 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:2.5492,-2.8361,1.158;2.4595,-.8719,-.6743;2.9263,-2.798,-1.4966;-4.39,.6559,-.677;.8833,-2.4033,-1.0276;.3703,3.806,-.5665;-3.9794,-.5982,1.337;-4.2233,.7817,.7164;-2.6714,-1.1363,.7711;-5.1703,-1.511,1.0449;-3.8788,-.4206,2.8558;-1.4649,-.5217,1.1039;-2.6155,-2.1897,-.1367;-3.9689,1.7735,-1.4272;-.2551,-.9139,.5549;-1.4149,-2.6071,-.693;-.2416,-1.9585,-.3547;-2.4726,1.7989,-1.6033;-1.6996,2.7792,-.9948;-1.846,.8001,-2.3462;-.3182,2.7751,-1.146;-.4682,.8026,-2.4898;.308,1.7897,-1.8961;2.1336,-2.1706,-.6373;1.5918,3.571,.0035;2.5969,4.5001,-.2229;1.815,2.4747,.8271;3.8348,4.3256,.3807;3.0617,2.3019,1.4091;4.0768,3.2238,1.1891;-5.1197,1.2347,1.1636;-3.3806,1.4399,.9617;-6.0759,-1.0823,1.4784;-5.3581,-1.6504,-.0194;-5.0324,-2.4982,1.4902;-3.6517,-1.3692,3.3444;-4.8255,-.0583,3.2614;-3.1091,.2946,3.1478;-1.4485,.3099,1.7967;-3.5156,-2.71,-.4334;-4.4547,1.6872,-2.4021;-4.3151,2.7126,-.9784;.6353,-.3754,.8396;-1.3979,-3.4262,-1.401;-2.17,3.5586,-.4061;-2.4361,.0255,-2.8207;.0157,.033,-3.0775;1.3825,1.7865,-2.0287;2.4094,5.3547,-.8609;1.021,1.7664,1.0227;4.6162,5.0543,.2072;3.2344,1.4429,2.0449;5.0469,3.0863,1.6483; 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 3000 GEPOL Volume 3258.8714 GEPOL Surface-area 1705.1148 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.0s -3928.11299001 3618.30599539 -7546.41898540 -12633.50015062 5087.08116523 -0.02378772 -7846.90927987 3918.79628986 2.00237744 121.999968760515 121.999968760515 243.999937521030 -198.385314959486 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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156.0853 156.5287 156.8572 157.0193 157.3136 157.6172 157.6753 157.9801 158.3362 158.6290 159.2962 159.8535 159.9303 160.0934 160.2515 160.3805 160.7377 161.4074 161.6619 162.3773 162.5006 163.3003 164.3150 164.6983 165.8044 165.9199 167.0027 167.3523 169.4033 169.7028 171.3318 172.2611 172.7471 172.9924 174.5347 175.1176 175.6947 177.4339 177.6777 177.9033 180.9505 183.2744 185.3175 185.4983 187.2930 187.3269 188.2608 188.3442 188.5096 188.5917 188.6575 189.0867 189.9519 190.0165 190.6035 190.9250 192.1032 192.3002 194.5836 196.0367 196.2868 197.1920 197.8827 200.2028 201.3457 202.1163 203.5959 203.9856 205.2212 206.4991 206.7425 206.9428 208.3626 209.6818 228.2830 230.0508 232.2340 232.7476 239.7536 241.9337 244.8758 245.5278 247.4345 249.1600 618.4414 621.7793 625.1025 625.8458 628.9404 631.6464 632.2186 633.7991 634.1941 634.6932 635.3388 635.4408 636.6335 636.8684 636.9872 638.2089 639.1973 641.0013 642.8589 648.4711 651.2341 657.5700 657.6731 658.3050 1211.2040 1211.8075 1215.1291 1557.2980 1559.6124 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 -0.082480 -0.154831 -0.147114 -0.374873 -0.255659 -0.333719 0.394112 -0.091148 -0.035474 -0.361875 -0.337421 -0.290101 -0.180118 0.061862 -0.144162 -0.200518 0.244244 0.073495 -0.257865 -0.282808 0.285223 -0.097729 -0.212723 0.428111 0.247528 -0.211994 -0.159918 -0.142768 -0.190052 -0.157779 0.106310 0.103794 0.102698 0.095167 0.112454 0.108707 0.102805 0.101126 0.143367 0.141572 0.106810 0.098785 0.144915 0.143601 0.131443 0.140126 0.154253 0.149009 0.144660 0.170539 0.156867 0.152077 0.157471 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 35.0825 9.1548 9.1471 8.3749 8.2557 8.3337 5.6059 6.0911 6.0355 6.3619 6.3374 6.2901 6.1801 5.9381 6.1442 6.2005 5.7558 5.9265 6.2579 6.2828 5.7148 6.0977 6.2127 5.5719 5.7525 6.2120 6.1599 6.1428 6.1901 6.1578 0.8937 0.8962 0.8973 0.9048 0.8875 0.8913 0.8972 0.8989 0.8566 0.8584 0.8932 0.9012 0.8551 0.8564 0.8686 0.8599 0.8457 0.8510 0.8553 0.8295 0.8431 0.8479 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 -0.0825 -0.1548 -0.1471 -0.3749 -0.2557 -0.3337 0.3941 -0.0911 -0.0355 -0.3619 -0.3374 -0.2901 -0.1801 0.0619 -0.1442 -0.2005 0.2442 0.0735 -0.2579 -0.2828 0.2852 -0.0977 -0.2127 0.4281 0.2475 -0.2120 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27 50 28 29 28 51 29 52 -0.034142213 -3928.147132223735 -64.51415 63.67514 -0.83902 45.58119 -45.19038 0.39080 -1.33082 2.03283 0.70201 1.16168 2.95275