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:1.269,-3.4929,-1.4514;2.3824,-4.6148,.7221;2.173,-2.4762,.8502;-3.2402,.4579,-1.2506;.4454,-3.8389,1.1839;.6706,4.3407,.3724;-4.122,-.4441,.7926;-3.6956,.8153,.0331;-2.916,-1.3696,.9009;-5.3047,-1.0996,.0802;-4.5853,-.0166,2.1896;-2.8837,-2.6322,.3159;-1.7769,-.9503,1.5908;-2.5181,1.4758,-1.9052;-1.7596,-3.4423,.3998;-.6451,-1.7427,1.6887;-.6463,-2.9832,1.0747;-1.1596,1.6899,-1.2877;-.7997,2.9314,-.7828;-.2678,.6252,-1.1809;.4299,3.1058,-.159;.9538,.8072,-.5537;1.3113,2.0418,-.0283;1.5551,-3.6064,.4821;1.9346,4.8588,.4158;2.8329,4.7289,-.6371;2.27,5.594,1.5446;4.0776,5.3348,-.5429;3.5129,6.2059,1.6184;4.4247,6.0741,.5802;-4.5477,1.5069,-.0397;-2.9138,1.3368,.6002;-5.6555,-1.9815,.6193;-6.1387,-.3969,.033;-5.0769,-1.4024,-.9419;-5.4447,.6533,2.1192;-3.8086,.5079,2.7475;-4.8894,-.8827,2.7792;-3.7396,-3.0123,-.2238;-1.7525,.023,2.0644;-2.4131,1.1541,-2.9441;-3.0784,2.4199,-1.9157;-1.7598,-4.4239,-.0562;.2111,-1.3907,2.2483;-1.4845,3.7689,-.8556;-.5323,-.3478,-1.5767;1.6402,-.0232,-.4525;2.2615,2.1593,.4766;2.571,4.1685,-1.5258;1.5582,5.6903,2.3551;4.7773,5.2319,-1.3625;3.7696,6.7818,2.4983;5.3962,6.5461,.6435; 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 3466.6844942520 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 5.586e-06 Time for diagonalization 0.987 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.782 sec Total time needed 1.793 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:1.269,-3.4929,-1.4514;2.3824,-4.6148,.7221;2.173,-2.4762,.8502;-3.2402,.4579,-1.2506;.4454,-3.8389,1.1839;.6706,4.3407,.3724;-4.122,-.4441,.7926;-3.6956,.8153,.0331;-2.916,-1.3696,.9009;-5.3047,-1.0996,.0802;-4.5853,-.0166,2.1896;-2.8837,-2.6322,.3159;-1.7769,-.9503,1.5908;-2.5181,1.4758,-1.9052;-1.7596,-3.4423,.3998;-.645,-1.7427,1.6887;-.6463,-2.9832,1.0747;-1.1596,1.6899,-1.2877;-.7997,2.9315,-.7828;-.2678,.6252,-1.1809;.4299,3.1058,-.159;.9539,.8072,-.5537;1.3113,2.0418,-.0283;1.5551,-3.6064,.4821;1.9346,4.8588,.4158;2.8329,4.7289,-.6371;2.27,5.594,1.5446;4.0776,5.3348,-.5429;3.5129,6.2059,1.6184;4.4247,6.0741,.5802;-4.5477,1.5069,-.0397;-2.9138,1.3368,.6002;-5.6555,-1.9815,.6193;-6.1387,-.3969,.033;-5.0769,-1.4024,-.9419;-5.4447,.6533,2.1192;-3.8086,.5079,2.7475;-4.8894,-.8827,2.7792;-3.7396,-3.0123,-.2238;-1.7525,.023,2.0644;-2.4131,1.1541,-2.9441;-3.0784,2.4199,-1.9157;-1.7598,-4.4239,-.0562;.2111,-1.3907,2.2483;-1.4845,3.7689,-.8556;-.5323,-.3478,-1.5767;1.6402,-.0232,-.4525;2.2615,2.1593,.4766;2.571,4.1685,-1.5258;1.5582,5.6903,2.3551;4.7773,5.2319,-1.3625;3.7696,6.7818,2.4983;5.3962,6.5461,.6435; 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:1.269,-3.4929,-1.4514;2.3824,-4.6148,.7221;2.173,-2.4762,.8502;-3.2402,.4579,-1.2506;.4454,-3.8389,1.1839;.6706,4.3407,.3724;-4.122,-.4441,.7926;-3.6956,.8153,.0331;-2.916,-1.3696,.9009;-5.3047,-1.0996,.0802;-4.5853,-.0166,2.1896;-2.8837,-2.6322,.3159;-1.7769,-.9503,1.5908;-2.5181,1.4758,-1.9052;-1.7596,-3.4423,.3998;-.6451,-1.7427,1.6887;-.6463,-2.9832,1.0747;-1.1596,1.6899,-1.2877;-.7997,2.9314,-.7828;-.2678,.6252,-1.1809;.4299,3.1058,-.159;.9538,.8072,-.5537;1.3113,2.0418,-.0283;1.5551,-3.6064,.4821;1.9346,4.8588,.4158;2.8329,4.7289,-.6371;2.27,5.594,1.5446;4.0776,5.3348,-.5429;3.5129,6.2059,1.6184;4.4247,6.0741,.5802;-4.5477,1.5069,-.0397;-2.9138,1.3368,.6002;-5.6555,-1.9815,.6193;-6.1387,-.3969,.033;-5.0769,-1.4024,-.9419;-5.4447,.6533,2.1192;-3.8086,.5079,2.7475;-4.8894,-.8827,2.7792;-3.7396,-3.0123,-.2238;-1.7525,.023,2.0644;-2.4131,1.1541,-2.9441;-3.0784,2.4199,-1.9157;-1.7598,-4.4239,-.0562;.2111,-1.3907,2.2483;-1.4845,3.7689,-.8556;-.5323,-.3478,-1.5767;1.6402,-.0232,-.4525;2.2615,2.1593,.4766;2.571,4.1685,-1.5258;1.5582,5.6903,2.3551;4.7773,5.2319,-1.3625;3.7696,6.7818,2.4983;5.3962,6.5461,.6435; 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 2999 GEPOL Volume 3258.9400 GEPOL Surface-area 1671.7420 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 3.1s) Overall time for CPCM initialization 3.6s -3928.11525366 3466.68449425 -7394.79974791 -12330.48928416 4935.68953625 -0.02221656 -7846.91309171 3918.79783805 2.00237762 121.999949510802 121.999949510802 243.999899021603 -198.381849393639 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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155.9695 156.3591 156.5449 156.9525 157.1173 157.2830 157.5534 157.9358 158.2660 158.5983 159.1381 159.5550 159.9872 160.0191 160.3297 160.3605 160.6315 161.3681 161.6172 162.0994 162.3931 163.5817 164.2846 164.7602 165.6927 167.1583 167.9381 168.9333 169.8122 170.2351 171.3219 171.8822 172.4557 172.6351 172.6889 174.1313 175.7595 177.0157 177.4943 178.1793 180.9865 183.2321 185.0546 185.5416 186.8137 187.4492 188.3318 188.4244 188.5738 188.6127 188.6601 189.5534 189.6161 189.9926 191.1139 191.3074 192.3102 193.9978 194.6207 195.3513 195.6490 196.1554 197.7374 199.8265 200.2773 201.8038 202.4053 204.3536 204.4568 206.6089 206.7938 207.0557 208.0022 209.9953 228.2077 229.7938 231.5132 232.5903 239.8529 241.7791 244.8841 245.3519 247.2272 247.9982 618.0584 621.4942 622.6135 625.0449 628.0955 631.5076 632.0120 633.6336 633.7981 634.3915 635.0518 635.2109 635.9163 636.7201 637.1130 637.9288 638.8054 640.1292 642.6904 648.2828 651.3767 657.2034 657.5001 658.1050 1209.3905 1211.2930 1214.9967 1556.3213 1559.2381 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 -0.083526 -0.147769 -0.157278 -0.366754 -0.273859 -0.328096 0.404461 -0.097110 -0.074019 -0.372075 -0.334679 -0.168477 -0.189369 0.069025 -0.144821 -0.200387 0.178485 0.028687 -0.246589 -0.237934 0.292500 -0.123410 -0.205328 0.434955 0.299284 -0.201844 -0.256369 -0.143150 -0.119161 -0.187469 0.106852 0.106853 0.109858 0.102874 0.098976 0.104010 0.101001 0.109109 0.144399 0.139261 0.111374 0.093910 0.147180 0.148087 0.128919 0.124908 0.144088 0.155667 0.155572 0.144873 0.159213 0.157628 0.157465 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 35.0835 9.1478 9.1573 8.3668 8.2739 8.3281 5.5955 6.0971 6.0740 6.3721 6.3347 6.1685 6.1894 5.9310 6.1448 6.2004 5.8215 5.9713 6.2466 6.2379 5.7075 6.1234 6.2053 5.5650 5.7007 6.2018 6.2564 6.1431 6.1192 6.1875 0.8931 0.8931 0.8901 0.8971 0.9010 0.8960 0.8990 0.8909 0.8556 0.8607 0.8886 0.9061 0.8528 0.8519 0.8711 0.8751 0.8559 0.8443 0.8444 0.8551 0.8408 0.8424 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 -0.0835 -0.1478 -0.1573 -0.3668 -0.2739 -0.3281 0.4045 -0.0971 -0.0740 -0.3721 -0.3347 -0.1685 -0.1894 0.0690 -0.1448 -0.2004 0.1785 0.0287 -0.2466 -0.2379 0.2925 -0.1234 -0.2053 0.4350 0.2993 -0.2018 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27 29 27 50 28 29 28 51 29 52 -0.030549307 -3928.145802967820 -45.28056 44.43993 -0.84063 66.10886 -65.04351 1.06535 18.73634 -18.50269 0.23365 1.37703 3.50014