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 Br Br Br Br O O O N 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 1 1 1 1 2 2 2 3 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 5 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.4223,-2.1217,-1.3794;3.3349,.9097,.2743;1.5408,-.3939,2.4995;4.364,-1.5903,1.8792;-2.5344,-.9939,.8742;-1.4294,.6187,-.2096;-5.5868,2.8706,-2.3734;-5.2715,-1.2682,2.7059;-.0538,-2.0541,-1.3472;.8841,-1.194,-.5581;-.4514,-1.5565,.0331;2.1465,-1.7207,.0587;.1558,-3.544,-1.4639;-.6656,-1.4447,-2.5839;-1.4781,-.5109,.2007;2.8066,-.7696,1.0712;-3.6514,-.1235,1.006;-4.3562,.1051,-.3113;-4.5453,-.7819,1.961;-4.6436,1.4043,-.6996;-4.689,-.9727,-1.1225;-5.2508,1.629,-1.9286;-5.3072,-.7331,-2.3399;-5.5826,.5613,-2.7524;-4.8747,3.9794,-1.999;-3.4854,3.9942,-1.956;-5.6049,5.1263,-1.722;-2.8332,5.171,-1.6171;-4.9378,6.2992,-1.3989;-3.5517,6.3258,-1.3376;.9583,-.1781,-.9328;-.4688,-2.3309,.7924;1.9674,-2.6695,.572;.8048,-3.7811,-2.3074;.5868,-3.9921,-.5685;-.8026,-4.0361,-1.6388;-.0356,-1.6636,-3.4477;-1.6528,-1.868,-2.7785;-.7682,-.3627,-2.5245;-3.352,.8334,1.4468;-4.3829,2.2278,-.0466;-4.4697,-1.9881,-.8164;-5.5704,-1.5626,-2.9829;-6.0549,.7459,-3.7091;-2.91,3.1038,-2.1782;-6.6866,5.1005,-1.7656;-1.7516,5.1815,-1.577;-5.5095,7.1935,-1.1871;-3.0344,7.2396,-1.0767; 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 1715 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 322 Dim 1264 ENuc 5538.9310138434 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 6.738e-06 Time for diagonalization 0.423 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.363 sec Total time needed 0.795 sec 35 35 35 35 8 8 8 7 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 1 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.4223,-2.1217,-1.3794;3.3349,.9097,.2743;1.5408,-.3939,2.4995;4.364,-1.5903,1.8792;-2.5344,-.9939,.8742;-1.4294,.6187,-.2096;-5.5868,2.8706,-2.3734;-5.2715,-1.2682,2.7059;-.0538,-2.0541,-1.3472;.8841,-1.194,-.5581;-.4514,-1.5565,.0331;2.1465,-1.7207,.0587;.1558,-3.544,-1.4639;-.6656,-1.4447,-2.5839;-1.4781,-.5109,.2007;2.8066,-.7696,1.0712;-3.6514,-.1235,1.006;-4.3562,.1051,-.3113;-4.5453,-.7819,1.961;-4.6436,1.4043,-.6996;-4.689,-.9727,-1.1225;-5.2508,1.629,-1.9286;-5.3072,-.7331,-2.3399;-5.5826,.5613,-2.7524;-4.8747,3.9794,-1.999;-3.4854,3.9942,-1.956;-5.6049,5.1263,-1.722;-2.8332,5.171,-1.6171;-4.9378,6.2992,-1.3989;-3.5517,6.3258,-1.3376;.9583,-.1781,-.9328;-.4688,-2.3309,.7924;1.9674,-2.6695,.572;.8048,-3.7811,-2.3074;.5868,-3.9921,-.5685;-.8026,-4.0361,-1.6388;-.0356,-1.6636,-3.4477;-1.6528,-1.868,-2.7785;-.7682,-.3627,-2.5245;-3.352,.8334,1.4468;-4.3829,2.2278,-.0466;-4.4697,-1.9881,-.8164;-5.5704,-1.5626,-2.9829;-6.0549,.7459,-3.7091;-2.91,3.1038,-2.1782;-6.6866,5.1005,-1.7656;-1.7516,5.1815,-1.577;-5.5095,7.1935,-1.1871;-3.0344,7.2396,-1.0767; 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" 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.4223,-2.1217,-1.3794;3.3349,.9097,.2743;1.5408,-.3939,2.4995;4.364,-1.5903,1.8792;-2.5344,-.9939,.8742;-1.4294,.6187,-.2096;-5.5868,2.8706,-2.3734;-5.2715,-1.2682,2.7059;-.0538,-2.0541,-1.3472;.8841,-1.194,-.5581;-.4514,-1.5565,.0331;2.1465,-1.7207,.0587;.1558,-3.544,-1.4639;-.6656,-1.4447,-2.5839;-1.4781,-.5109,.2007;2.8066,-.7696,1.0712;-3.6514,-.1235,1.006;-4.3562,.1051,-.3113;-4.5453,-.7819,1.961;-4.6436,1.4043,-.6996;-4.689,-.9727,-1.1225;-5.2508,1.629,-1.9286;-5.3072,-.7331,-2.3399;-5.5826,.5613,-2.7524;-4.8747,3.9794,-1.999;-3.4854,3.9942,-1.956;-5.6049,5.1263,-1.722;-2.8332,5.171,-1.6171;-4.9378,6.2992,-1.3989;-3.5517,6.3258,-1.3376;.9583,-.1781,-.9328;-.4688,-2.3309,.7924;1.9674,-2.6695,.572;.8048,-3.7811,-2.3074;.5868,-3.9921,-.5685;-.8026,-4.0361,-1.6388;-.0356,-1.6636,-3.4477;-1.6528,-1.868,-2.7785;-.7682,-.3627,-2.5245;-3.352,.8334,1.4468;-4.3829,2.2278,-.0466;-4.4697,-1.9881,-.8164;-5.5704,-1.5626,-2.9829;-6.0549,.7459,-3.7091;-2.91,3.1038,-2.1782;-6.6866,5.1005,-1.7656;-1.7516,5.1815,-1.577;-5.5095,7.1935,-1.1871;-3.0344,7.2396,-1.0767; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br O N C H 3.0600 1.6280 1.8900 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 2653 GEPOL Volume 4362.3804 GEPOL Surface-area 1987.0473 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -11427.14515546 5538.93101384 -16966.07616930 -26908.27185779 9942.19568848 -0.03095034 -22834.81157399 11407.66641853 2.00170751 161.000036933520 161.000036933520 322.000073867039 -389.801204101317 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 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1172 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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149.0548 149.4877 149.8105 150.0866 150.1930 150.4010 150.6740 150.9684 151.2524 151.6788 152.2089 152.2938 152.4120 152.9100 153.3226 154.0351 154.4942 154.8971 154.9377 155.7270 155.8302 155.9647 156.0945 156.6972 157.0116 157.2399 157.3122 157.9354 158.1040 159.0600 159.2465 159.6266 159.8389 160.2408 160.3512 160.6826 160.9314 161.9174 162.1731 162.4321 162.6019 163.1930 164.4327 165.4522 167.0089 167.9605 169.2191 170.2623 171.7237 172.3479 172.7595 172.9591 174.5455 175.4102 177.6953 177.9076 179.0792 181.0114 182.5795 185.4076 186.4270 186.9940 187.4657 189.1144 189.4396 192.1736 192.4068 193.2790 195.0127 196.6778 199.0871 202.3850 204.9911 206.5374 207.0713 209.7684 211.2114 211.7108 212.8305 605.2546 618.0760 621.0984 625.6439 627.4540 630.6614 631.5485 631.9218 632.4873 634.0780 634.2464 635.1693 636.7069 636.7730 637.7165 639.7499 642.5868 643.4179 648.2002 650.9466 657.3285 658.0713 876.1914 1200.8686 1212.9227 1214.9941 -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 Br Br Br Br O O O N 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 -0.082968 -0.012175 -0.013288 -0.000627 -0.269513 -0.424770 -0.323636 -0.086264 0.100690 -0.086921 -0.148942 -0.156358 -0.264345 -0.260861 0.378563 0.036879 0.402364 0.034506 -0.224676 -0.211736 -0.260404 0.306448 -0.107863 -0.234583 0.302951 -0.210328 -0.255105 -0.137323 -0.115623 -0.187873 0.114872 0.118921 0.166379 0.099215 0.091811 0.109191 0.103392 0.099752 0.095659 0.139738 0.144530 0.146427 0.158923 0.148194 0.156965 0.145161 0.159120 0.157701 0.157830 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 Br Br Br Br O O O N 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 35.0830 35.0122 35.0133 35.0006 8.2695 8.4248 8.3236 7.0863 5.8993 6.0869 6.1489 6.1564 6.2643 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