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:3.7496,-1.1904,-1.3607;3.2372,.6077,1.5698;1.0942,-1.5167,2.4329;4.0241,-2.4301,1.8188;-2.4899,-.7586,.2603;-1.2465,1.0799,-.04;-5.1107,2.968,-2.9937;-4.8262,-1.2857,2.5399;.3109,-.9297,-1.9243;1.0813,-.6096,-.6821;-.3475,-1.0738,-.5612;2.205,-1.4673,-.18;.5321,-2.2244,-2.6679;-.0418,.2189,-2.8365;-1.3659,-.1164,-.0942;2.6264,-1.2026,1.2767;-3.6077,.0405,.6488;-4.5004,.3125,-.5365;-4.2869,-.7174,1.7003;-4.3908,1.5444,-1.172;-5.3644,-.661,-1.0197;-5.1671,1.8036,-2.2945;-6.1316,-.3872,-2.1429;-6.0417,.8379,-2.7806;-4.4781,4.0633,-2.4583;-4.9867,4.6937,-1.331;-3.3542,4.5507,-3.1054;-4.35,5.8264,-.8466;-2.7341,5.6938,-2.6183;-3.2251,6.3304,-1.4874;1.2251,.4544,-.5235;-.5192,-2.1012,-.2605;1.9585,-2.5296,-.2604;1.3545,-2.1308,-3.3782;.7443,-3.0698,-2.0136;-.3645,-2.4777,-3.2362;-.133,1.1708,-2.3177;.7381,.3343,-3.5913;-.9807,.0261,-3.3587;-3.2776,.9818,1.0974;-3.7025,2.2848,-.7858;-5.4511,-1.6226,-.5291;-6.8146,-1.1352,-2.5233;-6.6461,1.0505,-3.6536;-5.8693,4.3059,-.8369;-2.9742,4.0459,-3.9849;-4.7401,6.3198,.0341;-1.8603,6.0825,-3.1251;-2.7359,7.2177,-1.1076; 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 5530.3789079668 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 7.047e-06 Time for diagonalization 0.403 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.347 sec Total time needed 0.757 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:3.7496,-1.1904,-1.3607;3.2372,.6077,1.5698;1.0942,-1.5167,2.4329;4.0241,-2.4301,1.8188;-2.4899,-.7586,.2603;-1.2465,1.0799,-.04;-5.1107,2.968,-2.9937;-4.8262,-1.2857,2.5399;.3109,-.9297,-1.9243;1.0813,-.6096,-.6821;-.3475,-1.0738,-.5612;2.205,-1.4673,-.18;.5321,-2.2244,-2.6679;-.0418,.2189,-2.8365;-1.3659,-.1164,-.0942;2.6264,-1.2026,1.2766;-3.6077,.0405,.6488;-4.5004,.3125,-.5365;-4.2869,-.7174,1.7003;-4.3908,1.5444,-1.172;-5.3644,-.661,-1.0197;-5.1671,1.8036,-2.2945;-6.1316,-.3872,-2.1429;-6.0417,.8379,-2.7806;-4.4781,4.0633,-2.4583;-4.9867,4.6937,-1.331;-3.3542,4.5507,-3.1054;-4.35,5.8264,-.8466;-2.7341,5.6938,-2.6183;-3.2251,6.3304,-1.4874;1.2251,.4544,-.5235;-.5192,-2.1012,-.2605;1.9585,-2.5296,-.2604;1.3545,-2.1308,-3.3782;.7443,-3.0698,-2.0136;-.3645,-2.4777,-3.2362;-.133,1.1708,-2.3177;.7381,.3343,-3.5913;-.9807,.0261,-3.3587;-3.2776,.9818,1.0974;-3.7025,2.2848,-.7858;-5.4511,-1.6226,-.5291;-6.8146,-1.1352,-2.5233;-6.6461,1.0505,-3.6536;-5.8693,4.3059,-.8369;-2.9742,4.0459,-3.9849;-4.7401,6.3198,.0341;-1.8603,6.0825,-3.1251;-2.7359,7.2177,-1.1076; 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:3.7496,-1.1904,-1.3607;3.2372,.6077,1.5698;1.0942,-1.5167,2.4329;4.0241,-2.4301,1.8188;-2.4899,-.7586,.2603;-1.2465,1.0799,-.04;-5.1107,2.968,-2.9937;-4.8262,-1.2857,2.5399;.3109,-.9297,-1.9243;1.0813,-.6096,-.6821;-.3475,-1.0738,-.5612;2.205,-1.4673,-.18;.5321,-2.2244,-2.6679;-.0418,.2189,-2.8365;-1.3659,-.1164,-.0942;2.6264,-1.2026,1.2767;-3.6077,.0405,.6488;-4.5004,.3125,-.5365;-4.2869,-.7174,1.7003;-4.3908,1.5444,-1.172;-5.3644,-.661,-1.0197;-5.1671,1.8036,-2.2945;-6.1316,-.3872,-2.1429;-6.0417,.8379,-2.7806;-4.4781,4.0633,-2.4583;-4.9867,4.6937,-1.331;-3.3542,4.5507,-3.1054;-4.35,5.8264,-.8466;-2.7341,5.6938,-2.6183;-3.2251,6.3304,-1.4874;1.2251,.4544,-.5235;-.5192,-2.1012,-.2605;1.9585,-2.5296,-.2604;1.3545,-2.1308,-3.3782;.7443,-3.0698,-2.0136;-.3645,-2.4777,-3.2362;-.133,1.1708,-2.3177;.7381,.3343,-3.5913;-.9807,.0261,-3.3587;-3.2776,.9818,1.0974;-3.7025,2.2848,-.7858;-5.4511,-1.6226,-.5291;-6.8146,-1.1352,-2.5233;-6.6461,1.0505,-3.6536;-5.8693,4.3059,-.8369;-2.9742,4.0459,-3.9849;-4.7401,6.3198,.0341;-1.8603,6.0825,-3.1251;-2.7359,7.2177,-1.1076; 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 2616 GEPOL Volume 4390.0140 GEPOL Surface-area 1996.9381 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -11427.14572478 5530.37890797 -16957.52463275 -26891.58616258 9934.06152983 -0.02894275 -22834.81081351 11407.66508873 2.00170768 160.999986229411 160.999986229411 321.999972458823 -389.799338949605 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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149.0471 149.3810 149.8243 150.0093 150.1118 150.5208 150.7083 150.9241 151.1144 151.5687 152.0213 152.2264 152.6205 152.8207 153.4045 154.1289 154.4761 154.8012 154.9927 155.4135 155.7945 155.9751 156.4645 156.8219 157.0364 157.2530 157.4385 157.5131 157.9502 158.8341 159.2742 159.5900 159.6528 159.9442 160.1690 160.4357 160.7147 161.7412 162.0408 162.2615 162.8022 163.7567 164.5059 165.1442 166.5854 168.1472 168.5134 170.1645 171.8450 172.4153 172.6633 174.0698 174.6499 175.9718 176.9619 178.4242 179.0663 181.8968 182.5015 184.8999 185.5809 186.5921 187.6006 189.2292 189.9104 191.3366 192.5238 193.8760 196.0492 196.2862 198.8206 201.1701 204.8318 206.6263 206.7246 209.7774 211.3118 211.7664 212.8336 605.0432 619.5564 619.9734 625.6035 627.2367 630.6344 631.8043 631.9971 632.8139 634.0226 634.4641 635.2933 636.5103 636.8591 637.4823 639.8066 642.0439 642.8159 647.9946 650.7997 657.1882 658.1005 876.5675 1200.5749 1213.1256 1215.3774 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 -0.081413 -0.009762 -0.013146 -0.000831 -0.268823 -0.436906 -0.322276 -0.087201 0.098215 -0.089027 -0.168075 -0.159197 -0.262094 -0.265425 0.414807 0.036619 0.395676 -0.024476 -0.221352 -0.172736 -0.219160 0.300739 -0.117680 -0.238193 0.253774 -0.187339 -0.211140 -0.144231 -0.137421 -0.164098 0.116117 0.119539 0.169275 0.099071 0.092459 0.108556 0.095242 0.100369 0.104128 0.133722 0.136107 0.141375 0.158809 0.146613 0.156084 0.147937 0.159535 0.158175 0.159060 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 35.0814 35.0098 35.0131 35.0008 8.2688 8.4369 8.3223 7.0872 5.9018 6.0890 6.1681 6.1592 6.2621 6.2654 5.5852 5.9634 5.6043 6.0245 6.2214 6.1727 6.2192 5.6993 6.1177 6.2382 5.7462 6.1873 6.2111 6.1442 6.1374 6.1641 0.8839 0.8805 0.8307 0.9009 0.9075 0.8914 0.9048 0.8996 0.8959 0.8663 0.8639 0.8586 0.8412 0.8534 0.8439 0.8521 0.8405 0.8418 0.8409 35.0000 35.0000 35.0000 35.0000 8.0000 8.0000 8.0000 7.0000 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 -0.0814 -0.0098 -0.0131 -0.0008 -0.2688 -0.4369 -0.3223 -0.0872 0.0982 -0.0890 -0.1681 -0.1592 -0.2621 -0.2654 0.4148 0.0366 0.3957 -0.0245 -0.2214 -0.1727 -0.2192 0.3007 -0.1177 -0.2382 0.2538 -0.1873 -0.2111 -0.1442 -0.1374 -0.1641 0.1161 0.1195 0.1693 0.0991 0.0925 0.1086 0.0952 0.1004 0.1041 0.1337 0.1361 0.1414 0.1588 0.1466 0.1561 0.1479 0.1595 0.1582 0.1591 1.1839 1.2244 1.2260 1.2312 2.1293 2.0758 2.0905 3.1114 3.8609 3.7346 3.8945 4.0625 3.8989 3.9031 4.1579 4.3510 3.7335 3.7287 4.0669 3.8764 4.0037 3.7372 3.9173 4.0159 3.7018 3.9437 4.0019 3.8877 3.8892 3.8936 1.0457 1.0238 0.9935 1.0062 1.0045 1.0025 1.0174 1.0031 0.9995 1.0222 1.0265 1.0088 0.9896 1.0071 0.9972 1.0051 0.9899 0.9896 0.9900 1.1839 1.2244 1.2260 1.2312 2.1293 2.0758 2.0905 3.1114 3.8609 3.7346 3.8945 4.0625 3.8989 3.9031 4.1579 4.3510 3.7335 3.7287 4.0669 3.8764 4.0037 3.7372 3.9173 4.0159 3.7018 3.9437 4.0019 3.8877 3.8892 3.8936 1.0457 1.0238 0.9935 1.0062 1.0045 1.0025 1.0174 1.0031 0.9995 1.0222 1.0265 1.0088 0.9896 1.0071 0.9972 1.0051 0.9899 0.9896 0.9900 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 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.0506 1.0968 1.0858 1.1198 1.1624 0.8389 1.9184 1.0152 0.8893 3.0597 0.9538 0.8676 0.9491 0.9461 0.9345 0.8903 0.9655 1.0088 1.0167 0.9793 0.9955 0.9936 0.9867 0.9866 0.9853 0.9867 0.9930 0.9312 0.9136 0.9828 1.3464 1.3950 1.3593 0.9564 1.4336 0.9714 1.3589 1.4524 0.9816 0.9846 1.3612 1.4012 1.4204 0.9778 1.4152 0.9830 1.4050 0.9764 1.4120 0.9773 0.9798 0 11 1 15 2 15 3 15 4 14 4 16 5 14 6 21 6 24 7 18 8 9 8 10 8 12 8 13 9 10 9 11 9 30 10 14 10 31 11 15 11 32 12 33 12 34 12 35 13 36 13 37 13 38 16 17 16 18 16 39 17 19 17 20 19 21 19 40 20 22 20 41 21 23 22 23 22 42 23 43 24 25 24 26 25 27 25 44 26 28 26 45 27 29 27 46 28 29 28 47 29 48 -0.029308259 -11427.175033043741 -149.38367 149.32694 -0.05674 60.42802 -60.21351 0.21451 -74.04427 72.17410 -1.87017 1.88328 4.78692