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:2.2046,-3.3737,-2.3441;4.0929,-2.0618,-.9551;2.7339,-.7611,-1.9856;-3.4926,.7757,.6626;2.1688,-1.7628,-.0822;.6956,3.5651,.4627;-3.4697,-1.6178,.7789;-4.1179,-.3778,.1619;-1.9629,-1.617,.5406;-4.0758,-2.8439,.0856;-3.8169,-1.6691,2.2691;-1.0683,-2.1074,1.4893;-1.424,-1.1659,-.6636;-3.932,1.969,.0679;.2952,-2.1601,1.2454;-.0607,-1.1812,-.9202;.7931,-1.6976,.0412;-2.9316,3.0589,.3346;-1.5695,2.7788,.3033;-3.356,4.3626,.5707;-.6523,3.7957,.5255;-2.4282,5.3747,.7687;-1.0694,5.0976,.7598;2.8102,-1.8721,-1.2411;1.2547,2.5246,1.1486;.7253,2.0254,2.3331;2.4379,2.0088,.6331;1.3911,1.0023,2.9941;3.0987,.9981,1.314;2.5779,.4856,2.4946;-4.0506,-.4056,-.9349;-5.1905,-.3837,.4032;-5.16,-2.8711,.2182;-3.8704,-2.8438,-.9866;-3.6686,-3.7668,.5012;-3.525,-2.6159,2.7245;-4.8968,-1.5769,2.3987;-3.3448,-.8659,2.8361;-1.4209,-2.4706,2.4446;-2.0661,-.7761,-1.4425;-4.0419,1.8397,-1.0189;-4.9198,2.264,.4465;.9687,-2.558,1.9938;.2902,-.7822,-1.8609;-1.2201,1.7725,.1053;-4.4152,4.5877,.6019;-2.7646,6.387,.9521;-.3409,5.88,.9309;-.191,2.4244,2.749;2.842,2.4075,-.2892;.9751,.6142,3.9151;4.0225,.6037,.9109;3.0909,-.3097,3.019; 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 3574.6671590356 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 5.310e-06 Time for diagonalization 0.783 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.841 sec Total time needed 1.640 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:2.2046,-3.3737,-2.3441;4.0929,-2.0618,-.9551;2.7339,-.7611,-1.9856;-3.4926,.7757,.6626;2.1688,-1.7628,-.0822;.6956,3.5651,.4627;-3.4697,-1.6178,.7789;-4.1179,-.3778,.1619;-1.9629,-1.617,.5406;-4.0758,-2.8439,.0855;-3.8169,-1.6691,2.2691;-1.0683,-2.1074,1.4893;-1.424,-1.1659,-.6636;-3.932,1.969,.0679;.2952,-2.1601,1.2454;-.0607,-1.1812,-.9202;.7931,-1.6976,.0412;-2.9316,3.0589,.3346;-1.5695,2.7788,.3033;-3.356,4.3626,.5707;-.6523,3.7957,.5255;-2.4282,5.3747,.7687;-1.0694,5.0976,.7598;2.8102,-1.8721,-1.2411;1.2547,2.5246,1.1486;.7253,2.0254,2.3331;2.4379,2.0088,.6331;1.3911,1.0023,2.9941;3.0987,.9981,1.314;2.5779,.4856,2.4946;-4.0506,-.4056,-.9349;-5.1905,-.3837,.4032;-5.16,-2.8711,.2182;-3.8704,-2.8438,-.9865;-3.6686,-3.7668,.5012;-3.525,-2.6159,2.7245;-4.8968,-1.5769,2.3987;-3.3448,-.8659,2.8361;-1.4209,-2.4706,2.4446;-2.0662,-.7761,-1.4425;-4.0419,1.8397,-1.0189;-4.9198,2.264,.4465;.9687,-2.558,1.9938;.2902,-.7822,-1.8609;-1.2201,1.7725,.1053;-4.4152,4.5877,.6019;-2.7646,6.387,.9521;-.3409,5.88,.9309;-.191,2.4244,2.749;2.842,2.4075,-.2892;.9751,.6142,3.9151;4.0225,.6037,.9109;3.0909,-.3097,3.019; 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:2.2046,-3.3737,-2.3441;4.0929,-2.0618,-.9551;2.7339,-.7611,-1.9856;-3.4926,.7757,.6626;2.1688,-1.7628,-.0822;.6956,3.5651,.4627;-3.4697,-1.6178,.7789;-4.1179,-.3778,.1619;-1.9629,-1.617,.5406;-4.0758,-2.8439,.0856;-3.8169,-1.6691,2.2691;-1.0683,-2.1074,1.4893;-1.424,-1.1659,-.6636;-3.932,1.969,.0679;.2952,-2.1601,1.2454;-.0607,-1.1812,-.9202;.7931,-1.6976,.0412;-2.9316,3.0589,.3346;-1.5695,2.7788,.3033;-3.356,4.3626,.5707;-.6523,3.7957,.5255;-2.4282,5.3747,.7687;-1.0694,5.0976,.7598;2.8102,-1.8721,-1.2411;1.2547,2.5246,1.1486;.7253,2.0254,2.3331;2.4379,2.0088,.6331;1.3911,1.0023,2.9941;3.0987,.9981,1.314;2.5779,.4856,2.4946;-4.0506,-.4056,-.9349;-5.1905,-.3837,.4032;-5.16,-2.8711,.2182;-3.8704,-2.8438,-.9866;-3.6686,-3.7668,.5012;-3.525,-2.6159,2.7245;-4.8968,-1.5769,2.3987;-3.3448,-.8659,2.8361;-1.4209,-2.4706,2.4446;-2.0661,-.7761,-1.4425;-4.0419,1.8397,-1.0189;-4.9198,2.264,.4465;.9687,-2.558,1.9938;.2902,-.7822,-1.8609;-1.2201,1.7725,.1053;-4.4152,4.5877,.6019;-2.7646,6.387,.9521;-.3409,5.88,.9309;-.191,2.4244,2.749;2.842,2.4075,-.2892;.9751,.6142,3.9151;4.0225,.6037,.9109;3.0909,-.3097,3.019; 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 2994 GEPOL Volume 3251.4707 GEPOL Surface-area 1716.6388 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.1s) Overall time for CPCM initialization 1.2s -3928.11486317 3574.66715904 -7502.78202221 -12547.07351795 5044.29149574 -0.02427345 -7846.90401283 3918.78914966 2.00237974 122.000156816859 122.000156816859 244.000313633718 -198.382150587958 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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156.1840 156.4018 156.8094 156.9761 157.1100 157.2794 157.4634 157.6954 158.1856 158.4147 158.6962 159.1091 159.5360 159.8616 160.2554 160.7749 161.1208 161.6936 162.0519 162.3250 163.2221 163.4663 163.8068 164.6584 166.0345 166.6665 166.7708 167.1482 169.8788 170.5110 171.0765 172.0069 173.1621 173.3357 174.7649 175.0560 175.3975 176.4165 177.3238 178.4173 180.9098 184.1597 185.3888 185.4571 187.3590 187.5950 188.3146 188.3731 188.5504 188.6401 188.9799 189.3206 189.6340 190.0267 191.0760 191.9166 192.2122 192.3436 194.6234 195.5740 195.6821 196.2257 197.9363 200.2074 201.3990 202.0651 203.9301 205.2321 205.7813 206.5561 206.7238 207.0033 208.3347 209.5843 228.1882 230.0186 232.0802 232.7322 239.8070 241.9910 244.9118 245.3499 247.2229 247.7885 618.7670 621.1943 622.8030 625.1358 628.4891 631.4937 632.4833 633.1270 634.1979 634.7231 635.1988 635.7898 635.9069 636.5138 637.1014 637.5080 639.0444 639.7326 643.6952 648.0105 651.0573 657.3738 657.4179 658.4913 1212.2645 1213.4319 1215.2122 1557.8344 1561.2627 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 -0.077915 -0.151376 -0.162303 -0.366663 -0.259440 -0.327458 0.344569 -0.046526 -0.042335 -0.324985 -0.378104 -0.140917 -0.273762 0.088290 -0.210760 -0.096862 0.184126 0.003951 -0.174592 -0.217786 0.239227 -0.121858 -0.237544 0.433234 0.300712 -0.182890 -0.257363 -0.153996 -0.107942 -0.202063 0.104433 0.102868 0.103610 0.101509 0.104733 0.099177 0.100178 0.111802 0.143444 0.140440 0.090400 0.091659 0.148260 0.147885 0.138068 0.138489 0.156333 0.144763 0.150470 0.142331 0.156927 0.149595 0.153957 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 35.0779 9.1514 9.1623 8.3667 8.2594 8.3275 5.6554 6.0465 6.0423 6.3250 6.3781 6.1409 6.2738 5.9117 6.2108 6.0969 5.8159 5.9960 6.1746 6.2178 5.7608 6.1219 6.2375 5.5668 5.6993 6.1829 6.2574 6.1540 6.1079 6.2021 0.8956 0.8971 0.8964 0.8985 0.8953 0.9008 0.8998 0.8882 0.8566 0.8596 0.9096 0.9083 0.8517 0.8521 0.8619 0.8615 0.8437 0.8552 0.8495 0.8577 0.8431 0.8504 0.8460 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 -0.0779 -0.1514 -0.1623 -0.3667 -0.2594 -0.3275 0.3446 -0.0465 -0.0423 -0.3250 -0.3781 -0.1409 -0.2738 0.0883 -0.2108 -0.0969 0.1841 0.0040 -0.1746 -0.2178 0.2392 -0.1219 -0.2375 0.4332 0.3007 -0.1829 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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 1.0740 1.1477 1.0897 0.9604 0.9836 0.8609 1.1765 0.9275 0.9579 0.9256 0.9130 0.9246 0.8873 0.9960 0.9829 1.3317 1.3359 0.9875 0.9871 0.9883 0.9887 0.9927 1.0036 1.4806 0.9734 1.4869 0.9993 0.9638 0.9708 0.9698 1.3697 1.0019 1.3609 0.9506 1.3617 1.3836 1.4045 0.9533 1.4419 0.9865 1.3937 1.4207 0.9822 0.9844 1.3396 1.3651 1.3975 0.9772 1.4213 0.9944 1.3827 0.9892 1.3555 0.9934 1.0045 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 -0.032406064 -3928.147269238427 -67.17503 64.86152 -2.31351 41.64476 -41.98983 -0.34506 43.60799 -43.41345 0.19455 2.34718 5.96606