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:2.0758,-3.4503,1.3124;2.5127,-1.1931,-.0772;2.9394,-2.974,-1.1915;-4.2511,.8233,-1.04;.8891,-2.4246,-.974;.6086,3.2241,.3958;-4.1878,-.6346,.889;-4.2921,.8046,.3691;-2.8318,-1.1893,.4691;-5.3545,-1.465,.3538;-4.3059,-.5819,2.416;-1.6622,-.6709,1.0251;-2.6874,-2.1616,-.5164;-3.6313,1.9617,-1.6008;-.4013,-1.0653,.6079;-1.4362,-2.5833,-.9422;-.3011,-2.0198,-.3915;-2.1292,1.8591,-1.5455;-1.3945,2.6386,-.6623;-1.465,.9323,-2.3467;-.0168,2.4824,-.5665;-.0903,.7931,-2.2546;.6468,1.5581,-1.3599;2.0656,-2.4253,-.3557;1.8723,3.7107,.2191;2.336,4.1819,-1.0037;2.6727,3.7819,1.3523;3.6159,4.7128,-1.083;3.9444,4.3274,1.2598;4.4255,4.7888,.0421;-5.2323,1.2523,.7214;-3.4788,1.3994,.8021;-6.2984,-1.0351,.6943;-5.3936,-1.5053,-.7346;-5.3125,-2.4916,.7229;-4.1924,-1.5756,2.8519;-5.2876,-.2035,2.7077;-3.5615,.0691,2.876;-1.7125,.0927,1.7905;-3.5543,-2.6097,-.9817;-3.9646,2.0114,-2.6398;-3.9692,2.8828,-1.1105;.4602,-.5905,1.0535;-1.3481,-3.3329,-1.7186;-1.8924,3.3671,-.0324;-2.0235,.318,-3.0427;.4215,.0697,-2.8762;1.7175,1.4194,-1.283;1.7133,4.1428,-1.8884;2.2963,3.4171,2.3;3.9775,5.0752,-2.0367;4.5628,4.384,2.1464;5.421,5.2068,-.0288; 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 3556.8518460722 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 5.122e-06 Time for diagonalization 0.797 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.793 sec Total time needed 1.611 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:2.0758,-3.4504,1.3124;2.5127,-1.1931,-.0772;2.9394,-2.974,-1.1915;-4.2511,.8233,-1.04;.8891,-2.4246,-.974;.6086,3.2241,.3958;-4.1878,-.6346,.889;-4.2921,.8046,.3691;-2.8318,-1.1893,.4691;-5.3545,-1.465,.3538;-4.3059,-.5819,2.416;-1.6622,-.6709,1.0251;-2.6874,-2.1616,-.5164;-3.6313,1.9617,-1.6008;-.4013,-1.0653,.6079;-1.4362,-2.5833,-.9422;-.3011,-2.0198,-.3915;-2.1292,1.8591,-1.5455;-1.3945,2.6386,-.6623;-1.465,.9323,-2.3467;-.0168,2.4824,-.5665;-.0903,.7931,-2.2546;.6468,1.5581,-1.3599;2.0656,-2.4253,-.3557;1.8723,3.7107,.2191;2.336,4.1819,-1.0037;2.6727,3.7819,1.3523;3.6159,4.7128,-1.083;3.9444,4.3274,1.2598;4.4255,4.7888,.0421;-5.2323,1.2523,.7214;-3.4788,1.3994,.8021;-6.2984,-1.0351,.6943;-5.3936,-1.5053,-.7346;-5.3125,-2.4916,.7229;-4.1923,-1.5756,2.8519;-5.2876,-.2035,2.7077;-3.5615,.0691,2.876;-1.7125,.0927,1.7905;-3.5543,-2.6097,-.9817;-3.9646,2.0114,-2.6398;-3.9692,2.8828,-1.1105;.4602,-.5905,1.0535;-1.3481,-3.3329,-1.7186;-1.8924,3.3671,-.0324;-2.0235,.318,-3.0427;.4215,.0697,-2.8762;1.7175,1.4194,-1.283;1.7133,4.1428,-1.8884;2.2963,3.4171,2.3;3.9775,5.0752,-2.0367;4.5628,4.384,2.1464;5.421,5.2068,-.0288; 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:2.0758,-3.4503,1.3124;2.5127,-1.1931,-.0772;2.9394,-2.974,-1.1915;-4.2511,.8233,-1.04;.8891,-2.4246,-.974;.6086,3.2241,.3958;-4.1878,-.6346,.889;-4.2921,.8046,.3691;-2.8318,-1.1893,.4691;-5.3545,-1.465,.3538;-4.3059,-.5819,2.416;-1.6622,-.6709,1.0251;-2.6874,-2.1616,-.5164;-3.6313,1.9617,-1.6008;-.4013,-1.0653,.6079;-1.4362,-2.5833,-.9422;-.3011,-2.0198,-.3915;-2.1292,1.8591,-1.5455;-1.3945,2.6386,-.6623;-1.465,.9323,-2.3467;-.0168,2.4824,-.5665;-.0903,.7931,-2.2546;.6468,1.5581,-1.3599;2.0656,-2.4253,-.3557;1.8723,3.7107,.2191;2.336,4.1819,-1.0037;2.6727,3.7819,1.3523;3.6159,4.7128,-1.083;3.9444,4.3274,1.2598;4.4255,4.7888,.0421;-5.2323,1.2523,.7214;-3.4788,1.3994,.8021;-6.2984,-1.0351,.6943;-5.3936,-1.5053,-.7346;-5.3125,-2.4916,.7229;-4.1924,-1.5756,2.8519;-5.2876,-.2035,2.7077;-3.5615,.0691,2.876;-1.7125,.0927,1.7905;-3.5543,-2.6097,-.9817;-3.9646,2.0114,-2.6398;-3.9692,2.8828,-1.1105;.4602,-.5905,1.0535;-1.3481,-3.3329,-1.7186;-1.8924,3.3671,-.0324;-2.0235,.318,-3.0427;.4215,.0697,-2.8762;1.7175,1.4194,-1.283;1.7133,4.1428,-1.8884;2.2963,3.4171,2.3;3.9775,5.0752,-2.0367;4.5628,4.384,2.1464;5.421,5.2068,-.0288; 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 2982 GEPOL Volume 3255.5085 GEPOL Surface-area 1693.1778 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.1s -3928.11266644 3556.85184607 -7484.96451251 -12511.05722640 5026.09271389 -0.02286711 -7846.90444034 3918.79177390 2.00237851 122.000268369663 122.000268369663 244.000536739327 -198.384861566724 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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155.9321 156.4035 156.4893 156.8610 157.1984 157.2716 157.5799 157.9057 158.2133 158.4715 159.2230 159.8347 159.9380 160.0598 160.1784 160.4088 160.6515 161.3050 161.9373 162.2515 162.4191 163.5338 164.4230 164.7336 165.8306 166.4452 166.6712 167.2759 169.1817 169.7464 171.3554 171.7433 172.4659 172.9610 174.2796 174.9152 175.5017 177.1047 177.8362 178.2233 181.1354 183.5908 185.0615 185.3632 187.1916 187.5754 188.3285 188.3713 188.5487 188.5877 188.6324 189.2801 189.6123 190.0036 190.4908 191.0975 192.1811 192.4134 194.6216 195.4088 196.2651 197.2428 197.7976 200.1612 201.3122 202.8320 203.3683 203.8063 205.0389 206.5030 206.7225 207.2677 208.3055 209.5609 228.3131 230.0886 232.2494 232.8033 239.7340 241.9953 244.8379 245.4637 247.4555 248.1189 618.3384 621.8747 624.8989 626.4387 628.9356 631.5973 632.3431 633.7487 634.1641 635.0233 635.2471 635.5999 636.6086 636.7735 636.8750 638.1679 639.1601 640.9559 642.7352 648.3735 651.1406 657.4875 657.6589 658.2672 1211.2533 1211.9164 1215.5651 1557.1779 1559.4647 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 -0.080455 -0.157691 -0.148909 -0.377861 -0.258836 -0.330615 0.389702 -0.089535 -0.040069 -0.358466 -0.338698 -0.272549 -0.181446 0.055160 -0.118395 -0.194245 0.207225 0.091999 -0.289493 -0.289984 0.326686 -0.072811 -0.243722 0.427790 0.317386 -0.214124 -0.264932 -0.141694 -0.115879 -0.190065 0.107112 0.104354 0.103008 0.094420 0.112613 0.108559 0.103030 0.101583 0.140808 0.138966 0.107153 0.100480 0.144887 0.144461 0.130559 0.138110 0.154353 0.149722 0.155312 0.142909 0.157983 0.156886 0.157258 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 35.0805 9.1577 9.1489 8.3779 8.2588 8.3306 5.6103 6.0895 6.0401 6.3585 6.3387 6.2725 6.1814 5.9448 6.1184 6.1942 5.7928 5.9080 6.2895 6.2900 5.6733 6.0728 6.2437 5.5722 5.6826 6.2141 6.2649 6.1417 6.1159 6.1901 0.8929 0.8956 0.8970 0.9056 0.8874 0.8914 0.8970 0.8984 0.8592 0.8610 0.8928 0.8995 0.8551 0.8555 0.8694 0.8619 0.8456 0.8503 0.8447 0.8571 0.8420 0.8431 0.8427 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 -0.0805 -0.1577 -0.1489 -0.3779 -0.2588 -0.3306 0.3897 -0.0895 -0.0401 -0.3585 -0.3387 -0.2725 -0.1814 0.0552 -0.1184 -0.1942 0.2072 0.0920 -0.2895 -0.2900 0.3267 -0.0728 -0.2437 0.4278 0.3174 -0.2141 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50 28 29 28 51 29 52 -0.032650700 -3928.145317140121 -59.03644 58.19433 -0.84211 56.81960 -56.01826 0.80135 -10.48617 10.70037 0.21420 1.18203 3.00447