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:3.5515,-1.5126,-1.4048;3.137,1.1654,.7307;1.3936,-.6429,2.6148;4.3274,-1.4862,1.9381;-2.5679,-1.262,.6936;-1.5563,.58,-.0708;-5.4743,2.6591,-2.4394;-5.2773,-2.0153,2.408;.0749,-1.7902,-1.5064;.9106,-.9744,-.5669;-.4065,-1.5233,-.0901;2.1975,-1.4799,.0174;.4143,-3.2282,-1.8161;-.5545,-1.0698,-2.6735;-1.5275,-.5992,.1658;2.7331,-.663,1.2062;-3.7687,-.5199,.8876;-4.4576,-.2185,-.4219;-4.6033,-1.37,1.7388;-4.6585,1.1022,-.7911;-4.8434,-1.2575,-1.2617;-5.232,1.3835,-2.0247;-5.4362,-.9611,-2.4782;-5.6243,.3562,-2.8702;-4.5731,3.6586,-2.1893;-5.0967,4.9205,-1.9445;-3.1982,3.4574,-2.2347;-4.2371,5.9904,-1.7439;-2.3516,4.5356,-2.0186;-2.862,5.8032,-1.773;.9081,.0872,-.7935;-.3852,-2.3956,.5543;2.0941,-2.5133,.3595;1.1152,-3.2929,-2.6489;.8418,-3.7665,-.9704;-.4917,-3.7624,-2.1081;-.7447,-.016,-2.4775;.1096,-1.1236,-3.5378;-1.5002,-1.5383,-2.9529;-3.5741,.4051,1.4401;-4.3592,1.901,-.1237;-4.6879,-2.2899,-.9724;-5.7456,-1.7618,-3.1367;-6.0751,.5876,-3.8271;-6.17,5.0619,-1.9168;-2.7816,2.4783,-2.4373;-4.6487,6.9736,-1.5558;-1.281,4.3785,-2.0501;-2.1935,6.6378,-1.6085; 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 5575.2471268794 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 6.777e-06 Time for diagonalization 0.422 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.367 sec Total time needed 0.797 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:3.5515,-1.5126,-1.4048;3.137,1.1654,.7307;1.3936,-.6429,2.6148;4.3274,-1.4862,1.9381;-2.5679,-1.262,.6936;-1.5563,.58,-.0708;-5.4743,2.6591,-2.4394;-5.2773,-2.0153,2.408;.0749,-1.7902,-1.5064;.9106,-.9744,-.5669;-.4065,-1.5233,-.0901;2.1975,-1.4799,.0174;.4143,-3.2282,-1.8161;-.5545,-1.0698,-2.6735;-1.5275,-.5992,.1658;2.7331,-.663,1.2062;-3.7687,-.5199,.8876;-4.4576,-.2185,-.4219;-4.6033,-1.37,1.7388;-4.6585,1.1022,-.7911;-4.8434,-1.2575,-1.2617;-5.232,1.3835,-2.0247;-5.4362,-.9611,-2.4782;-5.6243,.3562,-2.8702;-4.5731,3.6586,-2.1893;-5.0967,4.9205,-1.9445;-3.1982,3.4574,-2.2347;-4.2371,5.9904,-1.7439;-2.3516,4.5356,-2.0186;-2.862,5.8032,-1.773;.9081,.0872,-.7935;-.3852,-2.3956,.5543;2.0941,-2.5133,.3595;1.1152,-3.2929,-2.6489;.8418,-3.7665,-.9704;-.4917,-3.7624,-2.1081;-.7447,-.016,-2.4775;.1096,-1.1236,-3.5378;-1.5002,-1.5383,-2.9529;-3.5741,.4051,1.4401;-4.3592,1.901,-.1237;-4.6879,-2.2899,-.9724;-5.7456,-1.7618,-3.1367;-6.0751,.5876,-3.8271;-6.17,5.0619,-1.9168;-2.7816,2.4783,-2.4373;-4.6487,6.9736,-1.5558;-1.281,4.3785,-2.0501;-2.1935,6.6378,-1.6085; 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:3.5515,-1.5126,-1.4048;3.137,1.1654,.7307;1.3936,-.6429,2.6148;4.3274,-1.4862,1.9381;-2.5679,-1.262,.6936;-1.5563,.58,-.0708;-5.4743,2.6591,-2.4394;-5.2773,-2.0153,2.408;.0749,-1.7902,-1.5064;.9106,-.9744,-.5669;-.4065,-1.5233,-.0901;2.1975,-1.4799,.0174;.4143,-3.2282,-1.8161;-.5545,-1.0698,-2.6735;-1.5275,-.5992,.1658;2.7331,-.663,1.2062;-3.7687,-.5199,.8876;-4.4576,-.2185,-.4219;-4.6033,-1.37,1.7388;-4.6585,1.1022,-.7911;-4.8434,-1.2575,-1.2617;-5.232,1.3835,-2.0247;-5.4362,-.9611,-2.4782;-5.6243,.3562,-2.8702;-4.5731,3.6586,-2.1893;-5.0967,4.9205,-1.9445;-3.1982,3.4574,-2.2347;-4.2371,5.9904,-1.7439;-2.3516,4.5356,-2.0186;-2.862,5.8032,-1.773;.9081,.0872,-.7935;-.3852,-2.3956,.5543;2.0941,-2.5133,.3595;1.1152,-3.2929,-2.6489;.8418,-3.7665,-.9704;-.4917,-3.7624,-2.1081;-.7447,-.016,-2.4775;.1096,-1.1236,-3.5378;-1.5002,-1.5383,-2.9529;-3.5741,.4051,1.4401;-4.3592,1.901,-.1237;-4.6879,-2.2899,-.9724;-5.7456,-1.7618,-3.1367;-6.0751,.5876,-3.8271;-6.17,5.0619,-1.9168;-2.7816,2.4783,-2.4373;-4.6487,6.9736,-1.5558;-1.281,4.3785,-2.0501;-2.1935,6.6378,-1.6085; 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 2628 GEPOL Volume 4375.3112 GEPOL Surface-area 1995.2617 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -11427.14524350 5575.24712688 -17002.39237038 -26980.88705936 9978.49468898 -0.03064101 -22834.80972140 11407.66447790 2.00170769 161.000014585641 161.000014585641 322.000029171282 -389.799409894977 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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149.2470 149.5106 149.7246 150.0595 150.1059 150.4483 150.6527 150.9307 151.2276 151.7526 152.1878 152.3606 152.5730 152.8022 153.3253 154.0525 154.5761 154.8441 154.9734 155.6888 155.8334 156.0271 156.4136 156.6292 156.9833 157.1181 157.2923 157.7795 158.0491 158.9490 159.0374 159.7276 159.9326 160.1885 160.3206 160.5415 160.8631 161.8838 162.2471 162.5594 162.6171 163.4718 164.3282 165.3032 166.9841 168.0363 169.4720 170.4159 171.4531 172.4166 172.8052 173.0112 174.4338 175.4228 177.8639 177.9326 178.8791 180.6886 182.5228 185.3699 186.4582 186.8223 187.5185 189.1826 189.5552 192.1939 192.3166 193.3807 195.2303 196.8837 199.1136 202.2425 204.9996 206.4656 206.9187 209.7771 211.2890 211.7021 212.8203 605.1608 618.1008 620.9771 625.6980 627.3928 630.5960 631.5131 631.9401 632.4708 634.0593 634.2300 635.1859 636.6602 636.7463 637.6892 639.7454 642.8670 643.5132 648.2184 650.9357 657.2630 658.0443 876.3535 1200.9588 1213.2354 1214.9579 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 -0.082309 -0.011965 -0.012592 -0.001947 -0.264560 -0.427532 -0.326792 -0.086312 0.097471 -0.088164 -0.153739 -0.158747 -0.267010 -0.250707 0.384376 0.036767 0.404009 0.029732 -0.224993 -0.195009 -0.241151 0.278112 -0.118919 -0.223386 0.289386 -0.249851 -0.190402 -0.120941 -0.152233 -0.183528 0.118259 0.120542 0.167404 0.099180 0.092530 0.109440 0.086727 0.102361 0.101430 0.138032 0.146033 0.145830 0.159620 0.148723 0.145506 0.159004 0.157707 0.157229 0.157378 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 35.0823 35.0120 35.0126 35.0019 8.2646 8.4275 8.3268 7.0863 5.9025 6.0882 6.1537 6.1587 6.2670 6.2507 5.6156 5.9632 5.5960 5.9703 6.2250 6.1950 6.2412 5.7219 6.1189 6.2234 5.7106 6.2499 6.1904 6.1209 6.1522 6.1835 0.8817 0.8795 0.8326 0.9008 0.9075 0.8906 0.9133 0.8976 0.8986 0.8620 0.8540 0.8542 0.8404 0.8513 0.8545 0.8410 0.8423 0.8428 0.8426 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 -0.0823 -0.0120 -0.0126 -0.0019 -0.2646 -0.4275 -0.3268 -0.0863 0.0975 -0.0882 -0.1537 -0.1587 -0.2670 -0.2507 0.3844 0.0368 0.4040 0.0297 -0.2250 -0.1950 -0.2412 0.2781 -0.1189 -0.2234 0.2894 -0.2499 -0.1904 -0.1209 -0.1522 -0.1835 0.1183 0.1205 0.1674 0.0992 0.0925 0.1094 0.0867 0.1024 0.1014 0.1380 0.1460 0.1458 0.1596 0.1487 0.1455 0.1590 0.1577 0.1572 0.1574 1.1822 1.2225 1.2250 1.2297 2.1384 2.0842 2.0872 3.1122 3.8785 3.7418 3.8579 4.0619 3.8963 3.9002 4.1948 4.3539 3.7375 3.5555 4.0721 3.9392 3.9752 3.7378 3.9002 4.0189 3.6950 4.0035 3.8969 3.8855 3.9054 3.9078 1.0419 1.0235 0.9942 1.0057 1.0038 1.0023 1.0159 1.0045 1.0010 1.0161 1.0086 1.0108 0.9891 1.0048 1.0085 0.9921 0.9890 0.9915 0.9904 1.1822 1.2225 1.2250 1.2297 2.1384 2.0842 2.0872 3.1122 3.8785 3.7418 3.8579 4.0619 3.8963 3.9002 4.1948 4.3539 3.7375 3.5555 4.0721 3.9392 3.9752 3.7378 3.9002 4.0189 3.6950 4.0035 3.8969 3.8855 3.9054 3.9078 1.0419 1.0235 0.9942 1.0057 1.0038 1.0023 1.0159 1.0045 1.0010 1.0161 1.0086 1.0108 0.9891 1.0048 1.0085 0.9921 0.9890 0.9915 0.9904 -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 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