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:2.4942,-1.5208,1.2723;3.7893,-1.9587,-1.0346;2.6058,-3.627,-.3882;-3.3365,.1368,1.3536;1.6801,-1.862,-1.3689;.3051,2.6222,-1.2838;-3.9154,-1.4662,-.3404;-4.1365,-.0541,.2102;-2.429,-1.651,-.6257;-4.7174,-1.5886,-1.6406;-4.4558,-2.4914,.6562;-1.665,-2.6392,-.0172;-1.7715,-.7915,-1.5094;-3.3161,1.4624,1.824;-.2986,-2.7649,-.244;-.4095,-.8802,-1.732;.3259,-1.8592,-1.0822;-2.6668,2.4158,.8515;-1.4277,2.1016,.2997;-3.3145,3.5812,.4586;-.8603,2.9472,-.6414;-2.7305,4.4289,-.4726;-1.4997,4.1171,-1.0284;2.6117,-2.2914,-.5169;1.4547,2.3824,-.5888;1.6685,2.8148,.7138;2.4584,1.7145,-1.2828;2.8964,2.5686,1.3151;3.6803,1.4876,-.6715;3.9066,1.9104,.6314;-3.8968,.6843,-.5653;-5.2007,.0802,.4556;-4.401,-.8654,-2.3935;-4.6081,-2.585,-2.0715;-5.781,-1.4242,-1.4544;-4.3643,-3.5102,.2754;-5.5175,-2.3072,.8304;-3.9548,-2.4507,1.6239;-2.1207,-3.3465,.6615;-2.3185,-.0122,-2.0248;-4.328,1.8166,2.0621;-2.7559,1.4405,2.7622;.2313,-3.5692,.2454;.081,-.1866,-2.4027;-.9166,1.1907,.5888;-4.2874,3.8196,.8713;-3.2411,5.3333,-.7773;-1.0441,4.7643,-1.7673;.901,3.3455,1.2622;2.2829,1.3887,-2.3006;3.0593,2.9061,2.3308;4.4596,.9749,-1.2201;4.859,1.7227,1.1091; 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 3679.6716593882 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 5.177e-06 Time for diagonalization 0.729 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.684 sec Total time needed 1.429 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:2.4942,-1.5208,1.2723;3.7893,-1.9587,-1.0346;2.6058,-3.627,-.3882;-3.3365,.1368,1.3536;1.6801,-1.862,-1.3689;.3051,2.6222,-1.2838;-3.9154,-1.4662,-.3404;-4.1365,-.0541,.2102;-2.429,-1.651,-.6257;-4.7174,-1.5886,-1.6406;-4.4558,-2.4914,.6562;-1.665,-2.6392,-.0172;-1.7715,-.7915,-1.5094;-3.3161,1.4624,1.824;-.2986,-2.7649,-.244;-.4095,-.8802,-1.732;.3259,-1.8592,-1.0822;-2.6668,2.4158,.8515;-1.4277,2.1016,.2997;-3.3145,3.5812,.4586;-.8603,2.9472,-.6414;-2.7305,4.4289,-.4726;-1.4997,4.1171,-1.0284;2.6117,-2.2914,-.5169;1.4547,2.3824,-.5888;1.6685,2.8148,.7138;2.4584,1.7145,-1.2828;2.8964,2.5686,1.3151;3.6803,1.4876,-.6715;3.9066,1.9104,.6314;-3.8968,.6843,-.5653;-5.2007,.0802,.4556;-4.401,-.8654,-2.3935;-4.6081,-2.585,-2.0715;-5.781,-1.4242,-1.4544;-4.3643,-3.5102,.2754;-5.5175,-2.3072,.8304;-3.9548,-2.4507,1.6239;-2.1207,-3.3465,.6615;-2.3185,-.0122,-2.0248;-4.328,1.8166,2.0621;-2.7559,1.4405,2.7622;.2313,-3.5692,.2454;.081,-.1866,-2.4027;-.9166,1.1907,.5888;-4.2874,3.8196,.8713;-3.2411,5.3333,-.7773;-1.0441,4.7643,-1.7673;.901,3.3455,1.2622;2.2829,1.3887,-2.3006;3.0593,2.9061,2.3308;4.4595,.9749,-1.2201;4.859,1.7227,1.1091; 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:2.4942,-1.5208,1.2723;3.7893,-1.9587,-1.0346;2.6058,-3.627,-.3882;-3.3365,.1368,1.3536;1.6801,-1.862,-1.3689;.3051,2.6222,-1.2838;-3.9154,-1.4662,-.3404;-4.1365,-.0541,.2102;-2.429,-1.651,-.6257;-4.7174,-1.5886,-1.6406;-4.4558,-2.4914,.6562;-1.665,-2.6392,-.0172;-1.7715,-.7915,-1.5094;-3.3161,1.4624,1.824;-.2986,-2.7649,-.244;-.4095,-.8802,-1.732;.3259,-1.8592,-1.0822;-2.6668,2.4158,.8515;-1.4277,2.1016,.2997;-3.3145,3.5812,.4586;-.8603,2.9472,-.6414;-2.7305,4.4289,-.4726;-1.4997,4.1171,-1.0284;2.6117,-2.2914,-.5169;1.4547,2.3824,-.5888;1.6685,2.8148,.7138;2.4584,1.7145,-1.2828;2.8964,2.5686,1.3151;3.6803,1.4876,-.6715;3.9066,1.9104,.6314;-3.8968,.6843,-.5653;-5.2007,.0802,.4556;-4.401,-.8654,-2.3935;-4.6081,-2.585,-2.0715;-5.781,-1.4242,-1.4544;-4.3643,-3.5102,.2754;-5.5175,-2.3072,.8304;-3.9548,-2.4507,1.6239;-2.1207,-3.3465,.6615;-2.3185,-.0122,-2.0248;-4.328,1.8166,2.0621;-2.7559,1.4405,2.7622;.2313,-3.5692,.2454;.081,-.1866,-2.4027;-.9166,1.1907,.5888;-4.2874,3.8196,.8713;-3.2411,5.3333,-.7773;-1.0441,4.7643,-1.7673;.901,3.3455,1.2622;2.2829,1.3887,-2.3006;3.0593,2.9061,2.3308;4.4596,.9749,-1.2201;4.859,1.7227,1.1091; 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 2961 GEPOL Volume 3199.7402 GEPOL Surface-area 1610.9366 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.8s) Overall time for CPCM initialization 0.9s -3928.11357847 3679.67165939 -7607.78523786 -12757.00791624 5149.22267839 -0.02159801 -7846.88976934 3918.77619087 2.00238273 121.999981398106 121.999981398106 243.999962796212 -198.384061581359 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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156.2109 156.5485 156.9215 156.9809 157.2254 157.4664 157.7586 158.0364 158.6022 158.6760 159.1244 159.3689 159.8169 160.0697 160.5061 160.6818 160.8072 161.0444 161.7367 163.0687 163.2062 163.3170 164.2498 164.5216 165.5898 166.2107 166.6340 166.8195 168.9891 170.6788 171.4016 171.6749 172.8586 173.7053 174.8206 175.0784 176.1073 177.1273 177.7420 178.3693 181.2457 184.1660 185.4522 185.9311 187.2967 188.0316 188.3807 188.4252 188.6223 188.6938 188.7425 189.2789 189.7770 190.0477 191.0822 191.3210 192.0003 192.3311 194.6679 195.5851 196.0596 196.2212 198.0045 200.2836 201.4190 202.0389 203.7040 204.5941 204.9269 206.3529 207.0418 207.5732 208.2269 211.4483 228.2168 230.2061 232.3383 232.7496 239.8484 241.9174 244.8305 245.4746 247.4376 248.0646 620.3678 620.8275 622.1160 624.7159 628.3564 631.5610 632.3535 633.5101 634.1603 634.6589 635.0624 635.7156 636.2028 636.5871 637.3145 637.5096 639.1442 640.5025 642.3756 648.3166 651.3859 657.4364 657.5953 658.5148 1211.6943 1211.9388 1217.0904 1558.2424 1560.3411 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 -0.076069 -0.152826 -0.160907 -0.367434 -0.258238 -0.329768 0.399600 -0.084075 -0.073967 -0.336220 -0.371597 -0.192422 -0.219047 0.067810 -0.139132 -0.215833 0.226144 -0.003640 -0.233485 -0.176005 0.286477 -0.129831 -0.231865 0.438403 0.335759 -0.212120 -0.279511 -0.141518 -0.118284 -0.193199 0.105274 0.105968 0.101343 0.107753 0.103835 0.106138 0.101993 0.100682 0.144383 0.138059 0.093817 0.109538 0.145383 0.152456 0.128759 0.140226 0.157321 0.145451 0.151768 0.149195 0.156750 0.148793 0.147916 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 35.0761 9.1528 9.1609 8.3674 8.2582 8.3298 5.6004 6.0841 6.0740 6.3362 6.3716 6.1924 6.2190 5.9322 6.1391 6.2158 5.7739 6.0036 6.2335 6.1760 5.7135 6.1298 6.2319 5.5616 5.6642 6.2121 6.2795 6.1415 6.1183 6.1932 0.8947 0.8940 0.8987 0.8922 0.8962 0.8939 0.8980 0.8993 0.8556 0.8619 0.9062 0.8905 0.8546 0.8475 0.8712 0.8598 0.8427 0.8545 0.8482 0.8508 0.8433 0.8512 0.8521 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 -0.0761 -0.1528 -0.1609 -0.3674 -0.2582 -0.3298 0.3996 -0.0841 -0.0740 -0.3362 -0.3716 -0.1924 -0.2190 0.0678 -0.1391 -0.2158 0.2261 -0.0036 -0.2335 -0.1760 0.2865 -0.1298 -0.2319 0.4384 0.3358 -0.2121 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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 1.0605 1.1404 1.1012 0.9533 0.9786 0.9143 1.1701 0.8946 0.9865 0.9274 0.8767 0.9246 0.8934 0.9881 0.9810 1.3753 1.3335 0.9838 0.9922 0.9856 1.0005 0.9925 0.9957 1.4921 0.9659 1.4978 0.9959 0.9043 1.0250 0.9754 1.3822 0.9540 1.3619 0.9879 1.3608 1.3800 1.3491 0.9799 1.4232 0.9891 1.4063 1.4351 0.9827 0.9847 1.3519 1.3281 1.4190 0.9700 1.4187 0.9903 1.4175 0.9787 1.3722 0.9947 0.9971 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 -0.034286672 -3928.147865139450 -69.50100 67.57174 -1.92926 28.35406 -27.64624 0.70783 -12.00293 12.30643 0.30350 2.07730 5.28008