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:3.8115,-2.2441,1.0088;1.408,-3.1638,1.7489;1.7044,-1.0826,2.1816;-3.9593,1.2924,-1.1851;1.3778,-1.7062,.0708;1.0666,1.5736,.3505;-4.1665,-1.1116,-1.1703;-4.6334,.2179,-.569;-2.6908,-1.2952,-.8369;-4.435,-1.121,-2.6754;-4.9998,-2.2302,-.5349;-1.6853,-1.2436,-1.7974;-2.2919,-1.4805,.4858;-3.7299,2.4026,-.3461;-.3479,-1.3872,-1.4579;-.9623,-1.6229,.8532;.0076,-1.5803,-.1357;-2.5514,2.1847,.568;-1.2874,2.0035,.0096;-2.7072,2.1234,1.9471;-.1919,1.7941,.8329;-1.6053,1.8964,2.7629;-.3445,1.7379,2.214;1.9064,-2.0259,1.2524;1.5133,2.2006,-.7784;1.2428,3.5378,-1.0461;2.3233,1.4608,-1.6297;1.7806,4.1237,-2.1829;2.8634,2.0637,-2.7563;2.5899,3.3935,-3.0432;-5.7181,.3247,-.7123;-4.4589,.2045,.514;-4.1342,-2.069,-3.1253;-5.5042,-.9987,-2.859;-3.9224,-.3222,-3.211;-4.678,-3.2083,-.8957;-6.0544,-2.1139,-.7928;-4.933,-2.24,.5537;-1.9251,-1.0919,-2.8406;-3.0286,-1.5104,1.2784;-3.5349,3.2511,-1.0066;-4.6216,2.654,.2414;.4154,-1.3471,-2.2248;-.7369,-1.7533,1.9013;-1.1691,2.0308,-1.0674;-3.6886,2.2562,2.386;-1.7281,1.8478,3.8373;.5178,1.5723,2.8474;.6239,4.1236,-.3781;2.5387,.4242,-1.4051;1.567,5.1641,-2.3916;3.498,1.4841,-3.4144;3.0069,3.8588,-3.9265; 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 3645.3496120039 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 4.849e-06 Time for diagonalization 0.846 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.942 sec Total time needed 1.807 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:3.8115,-2.2441,1.0088;1.408,-3.1638,1.7489;1.7044,-1.0826,2.1816;-3.9593,1.2924,-1.1851;1.3778,-1.7062,.0708;1.0666,1.5736,.3505;-4.1665,-1.1116,-1.1703;-4.6334,.2179,-.569;-2.6908,-1.2952,-.8369;-4.435,-1.121,-2.6754;-4.9998,-2.2302,-.5349;-1.6853,-1.2436,-1.7974;-2.2919,-1.4805,.4858;-3.7299,2.4026,-.3461;-.3479,-1.3872,-1.4579;-.9623,-1.6229,.8532;.0076,-1.5803,-.1357;-2.5514,2.1847,.568;-1.2874,2.0035,.0096;-2.7072,2.1234,1.9471;-.1919,1.7941,.8329;-1.6053,1.8964,2.7629;-.3445,1.7379,2.2141;1.9064,-2.0259,1.2524;1.5133,2.2006,-.7784;1.2428,3.5378,-1.0461;2.3233,1.4608,-1.6297;1.7806,4.1237,-2.1829;2.8634,2.0637,-2.7563;2.5899,3.3935,-3.0432;-5.7181,.3247,-.7123;-4.4589,.2045,.514;-4.1342,-2.069,-3.1253;-5.5042,-.9987,-2.859;-3.9224,-.3222,-3.211;-4.678,-3.2083,-.8957;-6.0544,-2.1139,-.7928;-4.933,-2.24,.5537;-1.9251,-1.0919,-2.8406;-3.0286,-1.5104,1.2784;-3.5349,3.2511,-1.0066;-4.6216,2.654,.2414;.4154,-1.3471,-2.2248;-.7369,-1.7533,1.9013;-1.1691,2.0308,-1.0674;-3.6886,2.2562,2.386;-1.7281,1.8478,3.8373;.5178,1.5723,2.8474;.6239,4.1236,-.3781;2.5386,.4242,-1.4051;1.567,5.1641,-2.3916;3.498,1.4841,-3.4144;3.0069,3.8588,-3.9265; 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:3.8115,-2.2441,1.0088;1.408,-3.1638,1.7489;1.7044,-1.0826,2.1816;-3.9593,1.2924,-1.1851;1.3778,-1.7062,.0708;1.0666,1.5736,.3505;-4.1665,-1.1116,-1.1703;-4.6334,.2179,-.569;-2.6908,-1.2952,-.8369;-4.435,-1.121,-2.6754;-4.9998,-2.2302,-.5349;-1.6853,-1.2436,-1.7974;-2.2919,-1.4805,.4858;-3.7299,2.4026,-.3461;-.3479,-1.3872,-1.4579;-.9623,-1.6229,.8532;.0076,-1.5803,-.1357;-2.5514,2.1847,.568;-1.2874,2.0035,.0096;-2.7072,2.1234,1.9471;-.1919,1.7941,.8329;-1.6053,1.8964,2.7629;-.3445,1.7379,2.214;1.9064,-2.0259,1.2524;1.5133,2.2006,-.7784;1.2428,3.5378,-1.0461;2.3233,1.4608,-1.6297;1.7806,4.1237,-2.1829;2.8634,2.0637,-2.7563;2.5899,3.3935,-3.0432;-5.7181,.3247,-.7123;-4.4589,.2045,.514;-4.1342,-2.069,-3.1253;-5.5042,-.9987,-2.859;-3.9224,-.3222,-3.211;-4.678,-3.2083,-.8957;-6.0544,-2.1139,-.7928;-4.933,-2.24,.5537;-1.9251,-1.0919,-2.8406;-3.0286,-1.5104,1.2784;-3.5349,3.2511,-1.0066;-4.6216,2.654,.2414;.4154,-1.3471,-2.2248;-.7369,-1.7533,1.9013;-1.1691,2.0308,-1.0674;-3.6886,2.2562,2.386;-1.7281,1.8478,3.8373;.5178,1.5723,2.8474;.6239,4.1236,-.3781;2.5387,.4242,-1.4051;1.567,5.1641,-2.3916;3.498,1.4841,-3.4144;3.0069,3.8588,-3.9265; 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 3029 GEPOL Volume 3286.1054 GEPOL Surface-area 1718.7584 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.0s) Overall time for CPCM initialization 1.2s -3928.11237977 3645.34961200 -7573.46199178 -12688.81601534 5115.35402356 -0.02303435 -7846.90372425 3918.79134447 2.00237855 122.000238631056 122.000238631056 244.000477262112 -198.383088055945 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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156.1153 156.2843 156.6353 156.7108 157.2858 157.4345 157.5559 158.1183 158.4975 158.8640 159.2622 159.4374 159.7376 159.9255 160.1778 160.4838 160.7212 161.1723 162.2097 162.2989 162.5949 163.2375 163.5401 164.7304 165.2894 165.6495 167.1910 167.3456 169.1420 170.1964 171.1081 172.0211 172.8227 173.0779 174.5949 175.3801 175.8670 177.8381 178.0324 178.2171 181.1643 183.5128 186.2474 186.5361 186.9940 187.5322 188.2563 188.5154 188.6036 188.7257 188.8283 188.8413 190.0663 190.2867 190.6170 191.8708 192.2424 192.4680 193.6434 195.2279 195.7446 197.2787 199.4066 199.5252 201.9072 203.0804 203.6512 204.9461 205.4186 205.9175 206.8951 207.6575 208.0000 210.2273 228.2851 229.8427 232.4693 233.3977 239.5182 242.7207 244.1107 245.8852 247.8968 248.3702 619.3040 621.8227 624.3654 626.1823 629.0205 631.8642 632.4631 633.7298 634.3396 634.6836 635.3478 635.4707 636.6834 636.9141 637.0665 637.5577 639.3522 641.4004 642.9945 648.4223 651.2148 657.5506 657.6600 658.2795 1211.1174 1212.1282 1218.0158 1555.7600 1563.9397 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 -0.041980 -0.159754 -0.158957 -0.378420 -0.258412 -0.323816 0.399274 -0.088727 -0.053498 -0.367350 -0.337589 -0.163973 -0.279581 0.063045 -0.220449 -0.168257 0.291650 0.054047 -0.257164 -0.217424 0.322141 -0.101025 -0.288605 0.419569 0.328392 -0.206776 -0.276668 -0.144907 -0.116386 -0.189910 0.107269 0.102724 0.112050 0.102696 0.095621 0.108476 0.102823 0.101333 0.140939 0.138823 0.107873 0.098932 0.142482 0.127564 0.136481 0.140255 0.155932 0.139799 0.152181 0.136816 0.157444 0.156520 0.156474 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 35.0420 9.1598 9.1590 8.3784 8.2584 8.3238 5.6007 6.0887 6.0535 6.3673 6.3376 6.1640 6.2796 5.9370 6.2204 6.1683 5.7083 5.9460 6.2572 6.2174 5.6779 6.1010 6.2886 5.5804 5.6716 6.2068 6.2767 6.1449 6.1164 6.1899 0.8927 0.8973 0.8880 0.8973 0.9044 0.8915 0.8972 0.8987 0.8591 0.8612 0.8921 0.9011 0.8575 0.8724 0.8635 0.8597 0.8441 0.8602 0.8478 0.8632 0.8426 0.8435 0.8435 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 -0.0420 -0.1598 -0.1590 -0.3784 -0.2584 -0.3238 0.3993 -0.0887 -0.0535 -0.3673 -0.3376 -0.1640 -0.2796 0.0630 -0.2204 -0.1683 0.2917 0.0540 -0.2572 -0.2174 0.3221 -0.1010 -0.2886 0.4196 0.3284 -0.2068 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27 50 28 29 28 51 29 52 -0.034856455 -3928.147236230078 -82.98005 81.33890 -1.64115 37.34691 -36.80808 0.53884 -28.80451 28.71359 -0.09093 1.72973 4.39663