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:2.4886,-1.7283,-2.3115;2.6253,-3.9464,-.8084;4.031,-2.4342,-.2269;-3.5204,.7339,.2569;2.003,-2.1804,.3903;.3339,3.5881,1.8476;-3.6828,-1.663,.4749;-4.0424,-.4188,-.3479;-2.1687,-1.8503,.4493;-4.4206,-2.8356,-.1744;-4.1985,-1.5236,1.9114;-1.3281,-1.0652,1.2433;-1.5559,-2.7756,-.3904;-3.6176,1.8917,-.5325;.0493,-1.1823,1.1823;-.1756,-2.9304,-.4506;.6213,-2.1151,.3327;-2.8606,3.0027,.1383;-1.5897,2.7584,.6524;-3.4113,4.2742,.2457;-.8847,3.7856,1.262;-2.6952,5.2947,.857;-1.4285,5.0598,1.3658;2.771,-2.6314,-.5977;1.2712,2.7693,1.2838;2.0926,2.0692,2.158;1.4638,2.6793,-.0901;3.1174,1.2818,1.6532;2.484,1.8765,-.5797;3.3151,1.176,.2836;-3.649,-.5338,-1.3688;-5.1373,-.3473,-.4325;-4.1656,-3.783,.3028;-5.4981,-2.6983,-.0712;-4.2117,-2.9293,-1.2415;-3.9877,-2.4282,2.4847;-5.2812,-1.3804,1.9095;-3.7642,-.6844,2.4525;-1.737,-.3397,1.9316;-2.1484,-3.4213,-1.0234;-3.197,1.7092,-1.5322;-4.6648,2.1873,-.6818;.6777,-.5518,1.7993;.2249,-3.6942,-1.1011;-1.1561,1.7685,.5802;-4.4047,4.4672,-.1403;-3.128,6.2831,.9415;-.8675,5.8508,1.8473;1.9348,2.1503,3.2264;.8372,3.2328,-.778;3.7596,.7434,2.3384;2.6331,1.8114,-1.6496;4.1152,.5614,-.1062; 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 3567.7789599925 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 5.183e-06 Time for diagonalization 0.739 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.700 sec Total time needed 1.454 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:2.4886,-1.7283,-2.3115;2.6253,-3.9464,-.8084;4.031,-2.4342,-.2269;-3.5204,.7339,.2569;2.003,-2.1804,.3903;.3339,3.5881,1.8476;-3.6828,-1.663,.4749;-4.0424,-.4188,-.3479;-2.1687,-1.8503,.4493;-4.4206,-2.8356,-.1744;-4.1985,-1.5236,1.9114;-1.3281,-1.0652,1.2433;-1.5559,-2.7756,-.3904;-3.6176,1.8917,-.5325;.0493,-1.1823,1.1823;-.1756,-2.9304,-.4506;.6213,-2.1151,.3327;-2.8606,3.0027,.1383;-1.5897,2.7584,.6524;-3.4113,4.2742,.2457;-.8847,3.7856,1.262;-2.6952,5.2947,.857;-1.4285,5.0598,1.3658;2.771,-2.6314,-.5977;1.2712,2.7693,1.2838;2.0926,2.0692,2.158;1.4638,2.6793,-.0901;3.1174,1.2818,1.6532;2.484,1.8765,-.5797;3.3151,1.176,.2836;-3.649,-.5338,-1.3688;-5.1373,-.3473,-.4325;-4.1656,-3.783,.3028;-5.4981,-2.6983,-.0712;-4.2117,-2.9293,-1.2415;-3.9877,-2.4282,2.4847;-5.2812,-1.3804,1.9095;-3.7642,-.6844,2.4525;-1.737,-.3397,1.9316;-2.1484,-3.4213,-1.0234;-3.197,1.7092,-1.5322;-4.6648,2.1873,-.6818;.6777,-.5518,1.7993;.2249,-3.6942,-1.1011;-1.1561,1.7685,.5802;-4.4047,4.4672,-.1403;-3.128,6.2831,.9415;-.8675,5.8508,1.8473;1.9348,2.1503,3.2264;.8372,3.2328,-.778;3.7596,.7434,2.3384;2.6331,1.8114,-1.6496;4.1152,.5614,-.1062; 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:2.4886,-1.7283,-2.3115;2.6253,-3.9464,-.8084;4.031,-2.4342,-.2269;-3.5204,.7339,.2569;2.003,-2.1804,.3903;.3339,3.5881,1.8476;-3.6828,-1.663,.4749;-4.0424,-.4188,-.3479;-2.1687,-1.8503,.4493;-4.4206,-2.8356,-.1744;-4.1985,-1.5236,1.9114;-1.3281,-1.0652,1.2433;-1.5559,-2.7756,-.3904;-3.6176,1.8917,-.5325;.0493,-1.1823,1.1823;-.1756,-2.9304,-.4506;.6213,-2.1151,.3327;-2.8606,3.0027,.1383;-1.5897,2.7584,.6524;-3.4113,4.2742,.2457;-.8847,3.7856,1.262;-2.6952,5.2947,.857;-1.4285,5.0598,1.3658;2.771,-2.6314,-.5977;1.2712,2.7693,1.2838;2.0926,2.0692,2.158;1.4638,2.6793,-.0901;3.1174,1.2818,1.6532;2.484,1.8765,-.5797;3.3151,1.176,.2836;-3.649,-.5338,-1.3688;-5.1373,-.3473,-.4325;-4.1656,-3.783,.3028;-5.4981,-2.6983,-.0712;-4.2117,-2.9293,-1.2415;-3.9877,-2.4282,2.4847;-5.2812,-1.3804,1.9095;-3.7642,-.6844,2.4525;-1.737,-.3397,1.9316;-2.1484,-3.4213,-1.0234;-3.197,1.7092,-1.5322;-4.6648,2.1873,-.6818;.6777,-.5518,1.7993;.2249,-3.6942,-1.1011;-1.1561,1.7685,.5802;-4.4047,4.4672,-.1403;-3.128,6.2831,.9415;-.8675,5.8508,1.8473;1.9348,2.1503,3.2264;.8372,3.2328,-.778;3.7596,.7434,2.3384;2.6331,1.8114,-1.6496;4.1152,.5614,-.1062; 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 2965 GEPOL Volume 3225.5933 GEPOL Surface-area 1641.3746 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -3928.11378643 3567.77895999 -7495.89274642 -12532.70952634 5036.81677991 -0.02093555 -7846.88581748 3918.77203105 2.00238385 122.000071271835 122.000071271835 244.000142543671 -198.380544939648 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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156.2426 156.4807 156.7735 157.0049 157.2022 157.3651 157.3874 157.9120 158.1502 158.6492 159.0708 159.1899 159.6291 160.0861 160.1530 160.6757 161.0500 161.3195 162.1205 162.5604 162.9339 163.2540 163.4813 164.6149 166.2740 166.5029 166.5968 167.2201 169.7023 170.1292 171.3616 172.3265 172.8066 173.1022 174.7168 175.1979 175.4103 176.5229 177.2960 178.3565 180.8048 183.8031 185.2706 185.4536 187.2826 187.6155 188.2990 188.3617 188.5365 188.6167 189.2535 189.3195 189.5418 190.0022 190.9041 191.6458 192.1472 192.3321 194.6176 195.3252 195.4917 196.2207 197.9393 200.1977 201.3191 202.3532 203.7648 205.0461 206.0153 206.4997 206.7487 207.0047 208.2743 210.6018 228.1915 230.0791 232.1562 232.7687 239.7693 241.8630 244.7065 245.3123 247.2624 247.9206 618.7634 620.7894 621.0057 625.0718 628.5255 631.2473 632.2043 633.4871 634.1150 634.5272 634.9321 635.7157 636.2096 636.3856 636.9462 637.3237 639.0132 639.2100 643.2129 648.5011 650.9827 657.2899 657.3783 658.3718 1211.6942 1212.4572 1215.1047 1558.0519 1559.9969 -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 -0.084815 -0.157538 -0.150770 -0.360659 -0.249733 -0.328635 0.367691 -0.061645 -0.018351 -0.350643 -0.353813 -0.239716 -0.226346 0.080965 -0.196079 -0.130921 0.195120 -0.021957 -0.205385 -0.211767 0.283452 -0.114832 -0.254618 0.432286 0.313563 -0.271934 -0.202319 -0.121308 -0.121140 -0.189502 0.101773 0.099591 0.115942 0.104564 0.099147 0.107893 0.101087 0.100061 0.144230 0.143488 0.095648 0.088041 0.170959 0.143673 0.147636 0.139331 0.155758 0.143816 0.142514 0.152516 0.154232 0.149856 0.149593 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 35.0848 9.1575 9.1508 8.3607 8.2497 8.3286 5.6323 6.0616 6.0184 6.3506 6.3538 6.2397 6.2263 5.9190 6.1961 6.1309 5.8049 6.0220 6.2054 6.2118 5.7165 6.1148 6.2546 5.5677 5.6864 6.2719 6.2023 6.1213 6.1211 6.1895 0.8982 0.9004 0.8841 0.8954 0.9009 0.8921 0.8989 0.8999 0.8558 0.8565 0.9044 0.9120 0.8290 0.8563 0.8524 0.8607 0.8442 0.8562 0.8575 0.8475 0.8458 0.8501 0.8504 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 -0.0848 -0.1575 -0.1508 -0.3607 -0.2497 -0.3286 0.3677 -0.0616 -0.0184 -0.3506 -0.3538 -0.2397 -0.2263 0.0810 -0.1961 -0.1309 0.1951 -0.0220 -0.2054 -0.2118 0.2835 -0.1148 -0.2546 0.4323 0.3136 -0.2719 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27 29 27 50 28 29 28 51 29 52 -0.031770245 -3928.145556676642 -69.73395 67.88668 -1.84727 29.77254 -29.85373 -0.08120 31.69210 -32.52913 -0.83702 2.02968 5.15904