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:2.7312,-2.8991,-1.8856;2.2836,-3.858,.5722;3.9841,-2.5374,.4579;-3.5542,.6271,1.4252;2.0364,-1.6492,.4991;.197,3.1613,-.9595;-3.6532,-1.4005,.1546;-4.0421,.0786,.2231;-2.1358,-1.5107,.2535;-4.132,-1.9501,-1.1933;-4.3722,-2.1668,1.2648;-1.3305,-.926,-.7257;-1.4979,-2.1521,1.3113;-3.8499,1.9869,1.6;.0519,-.982,-.6626;-.1133,-2.2261,1.3907;.6477,-1.6446,.3961;-3.0696,2.9071,.6927;-1.7733,2.5835,.3064;-3.6328,4.1055,.2659;-1.0537,3.4619,-.4925;-2.9022,4.9772,-.5279;-1.6069,4.6641,-.9096;2.727,-2.7039,.0655;1.1625,2.6588,-.136;2.1721,1.927,-.7507;1.1988,2.8954,1.2328;3.2135,1.4207,.0105;2.243,2.3714,1.9829;3.2511,1.6316,1.3826;-3.64,.6133,-.6474;-5.1371,.1703,.1745;-3.7008,-1.4154,-2.0405;-3.87,-3.004,-1.2976;-5.218,-1.87,-1.275;-5.4517,-2.0672,1.1381;-4.1283,-1.8041,2.2633;-4.14,-3.2327,1.2307;-1.7778,-.3998,-1.5596;-2.0722,-2.6074,2.1058;-4.9244,2.1799,1.4786;-3.6052,2.2193,2.6405;.6495,-.5025,-1.4256;.355,-2.7133,2.236;-1.3291,1.6472,.6226;-4.6472,4.3563,.5522;-3.3441,5.9091,-.8561;-1.0328,5.3372,-1.5337;2.1392,1.7589,-1.82;.4306,3.4813,1.7202;3.9936,.8475,-.4734;2.2656,2.5542,3.0495;4.0595,1.2265,1.9766; 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 3576.4236972376 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 5.180e-06 Time for diagonalization 1.021 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.815 sec Total time needed 1.855 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:2.7312,-2.8991,-1.8856;2.2836,-3.858,.5722;3.9841,-2.5374,.4579;-3.5542,.6271,1.4252;2.0364,-1.6492,.4991;.197,3.1613,-.9595;-3.6532,-1.4005,.1546;-4.0421,.0786,.2231;-2.1358,-1.5107,.2535;-4.132,-1.9501,-1.1933;-4.3722,-2.1668,1.2648;-1.3305,-.926,-.7257;-1.4979,-2.1521,1.3113;-3.8499,1.9869,1.6;.0519,-.982,-.6626;-.1133,-2.2261,1.3907;.6477,-1.6446,.3961;-3.0696,2.9071,.6927;-1.7733,2.5835,.3064;-3.6328,4.1055,.2659;-1.0537,3.4619,-.4925;-2.9022,4.9772,-.5279;-1.6069,4.6641,-.9096;2.727,-2.7039,.0655;1.1625,2.6588,-.136;2.1721,1.927,-.7507;1.1988,2.8954,1.2328;3.2135,1.4207,.0105;2.243,2.3714,1.9829;3.2511,1.6316,1.3826;-3.64,.6133,-.6474;-5.1371,.1703,.1745;-3.7008,-1.4154,-2.0405;-3.87,-3.004,-1.2976;-5.218,-1.87,-1.275;-5.4517,-2.0672,1.1381;-4.1283,-1.8041,2.2633;-4.14,-3.2327,1.2307;-1.7778,-.3998,-1.5596;-2.0722,-2.6074,2.1058;-4.9244,2.1799,1.4786;-3.6052,2.2193,2.6405;.6495,-.5025,-1.4256;.355,-2.7133,2.236;-1.3291,1.6472,.6226;-4.6472,4.3563,.5522;-3.3441,5.9091,-.8561;-1.0328,5.3372,-1.5337;2.1392,1.7589,-1.82;.4306,3.4813,1.7202;3.9936,.8475,-.4734;2.2656,2.5542,3.0495;4.0595,1.2265,1.9766; 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:2.7312,-2.8991,-1.8856;2.2836,-3.858,.5722;3.9841,-2.5374,.4579;-3.5542,.6271,1.4252;2.0364,-1.6492,.4991;.197,3.1613,-.9595;-3.6532,-1.4005,.1546;-4.0421,.0786,.2231;-2.1358,-1.5107,.2535;-4.132,-1.9501,-1.1933;-4.3722,-2.1668,1.2648;-1.3305,-.926,-.7257;-1.4979,-2.1521,1.3113;-3.8499,1.9869,1.6;.0519,-.982,-.6626;-.1133,-2.2261,1.3907;.6477,-1.6446,.3961;-3.0696,2.9071,.6927;-1.7733,2.5835,.3064;-3.6328,4.1055,.2659;-1.0537,3.4619,-.4925;-2.9022,4.9772,-.5279;-1.6069,4.6641,-.9096;2.727,-2.7039,.0655;1.1625,2.6588,-.136;2.1721,1.927,-.7507;1.1988,2.8954,1.2328;3.2135,1.4207,.0105;2.243,2.3714,1.9829;3.2511,1.6316,1.3826;-3.64,.6133,-.6474;-5.1371,.1703,.1745;-3.7008,-1.4154,-2.0405;-3.87,-3.004,-1.2976;-5.218,-1.87,-1.275;-5.4517,-2.0672,1.1381;-4.1283,-1.8041,2.2633;-4.14,-3.2327,1.2307;-1.7778,-.3998,-1.5596;-2.0722,-2.6074,2.1058;-4.9244,2.1799,1.4786;-3.6052,2.2193,2.6405;.6495,-.5025,-1.4256;.355,-2.7133,2.236;-1.3291,1.6472,.6226;-4.6472,4.3563,.5522;-3.3441,5.9091,-.8561;-1.0328,5.3372,-1.5337;2.1392,1.7589,-1.82;.4306,3.4813,1.7202;3.9936,.8475,-.4734;2.2656,2.5542,3.0495;4.0595,1.2265,1.9766; 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 3001 GEPOL Volume 3261.1284 GEPOL Surface-area 1692.0993 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.4s) Overall time for CPCM initialization 1.6s -3928.11559690 3576.42369724 -7504.53929414 -12550.40811314 5045.86881900 -0.02287685 -7846.91750521 3918.80190831 2.00237667 122.000056358400 122.000056358400 244.000112716800 -198.383746245569 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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155.2955 156.3554 156.4788 156.7822 156.9275 157.3882 157.5343 157.8524 158.0504 158.4609 158.7059 159.1259 159.3948 159.9144 160.1268 160.4756 160.7528 160.8519 161.1281 161.7719 162.6844 162.8424 163.3273 163.8035 164.2023 165.8546 166.5964 168.8255 169.2312 170.5021 170.6000 171.5373 171.6841 172.1902 172.9133 173.2182 174.6868 176.1832 177.1289 177.7636 178.6060 180.9500 183.4971 185.5903 186.4517 187.0140 187.6903 188.3459 188.4658 188.6144 188.6434 188.9492 189.3949 189.9311 190.0960 191.3945 191.5203 192.2696 194.3940 194.8274 195.1949 195.9570 196.1346 197.7345 199.7365 200.2924 201.7330 202.5309 204.3498 204.8236 206.9579 207.0721 207.5168 208.1332 210.2693 228.2034 229.8135 231.5017 232.6797 239.9607 241.8383 244.9856 245.1709 247.0066 247.5846 619.6242 621.1645 622.1774 625.6719 628.1500 631.3921 632.3962 633.6624 634.3534 634.7278 635.1663 635.5827 636.1764 636.2661 637.1270 637.5559 638.9057 640.5554 642.0766 648.3478 651.3994 657.2467 657.4621 658.5028 1210.8191 1212.4704 1215.6711 1556.9463 1560.3697 -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 -0.087550 -0.155755 -0.150161 -0.368154 -0.275513 -0.328337 0.393587 -0.092363 -0.042992 -0.333734 -0.370594 -0.245191 -0.169884 0.064707 -0.181392 -0.173656 0.216923 0.054234 -0.283094 -0.237611 0.337608 -0.105304 -0.268054 0.435927 0.319036 -0.266045 -0.201494 -0.132909 -0.149367 -0.179794 0.111950 0.110736 0.101930 0.109248 0.103341 0.102144 0.098596 0.109645 0.138040 0.145073 0.096401 0.106053 0.155405 0.149759 0.138335 0.139381 0.156856 0.143457 0.144382 0.153008 0.149269 0.158145 0.155775 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 35.0875 9.1558 9.1502 8.3682 8.2755 8.3283 5.6064 6.0924 6.0430 6.3337 6.3706 6.2452 6.1699 5.9353 6.1814 6.1737 5.7831 5.9458 6.2831 6.2376 5.6624 6.1053 6.2681 5.5641 5.6810 6.2660 6.2015 6.1329 6.1494 6.1798 0.8881 0.8893 0.8981 0.8908 0.8967 0.8979 0.9014 0.8904 0.8620 0.8549 0.9036 0.8939 0.8446 0.8502 0.8617 0.8606 0.8431 0.8565 0.8556 0.8470 0.8507 0.8419 0.8442 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 -0.0875 -0.1558 -0.1502 -0.3682 -0.2755 -0.3283 0.3936 -0.0924 -0.0430 -0.3337 -0.3706 -0.2452 -0.1699 0.0647 -0.1814 -0.1737 0.2169 0.0542 -0.2831 -0.2376 0.3376 -0.1053 -0.2681 0.4359 0.3190 -0.2660 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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 1.0687 1.1105 1.1455 0.9316 0.9877 0.7410 1.1900 0.9347 0.9674 0.9247 0.8801 0.9314 0.8959 0.9931 0.9783 1.3356 1.3503 0.9822 0.9927 0.9860 0.9931 0.9926 1.0024 1.5022 0.9990 1.4742 0.9709 0.8993 1.0321 0.9630 1.3562 0.9740 1.4603 0.9765 1.3609 1.3844 1.3457 0.9733 1.4328 0.9895 1.3923 1.4248 0.9815 0.9865 1.3297 1.3440 1.4090 1.0020 1.4152 0.9754 1.3788 0.9971 1.4204 0.9773 0.9886 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 -0.032450271 -3928.148047170608 -72.61590 70.51630 -2.09960 46.22087 -45.68195 0.53891 24.79211 -24.59471 0.19740 2.17663 5.53255