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:3.3098,.0927,-1.1448;.6375,1.5568,.4887;.559,-.8798,2.4724;3.1692,.824,2.2024;-1.7182,-2.1027,-.3974;-1.3781,-4.2782,-.0195;-3.496,2.638,-.5327;-3.841,-3.1847,-2.7694;1.2589,-2.7094,-1.5549;1.0468,-1.5219,-.6626;.5072,-2.8611,-.2479;2.1544,-.876,.1158;2.5959,-3.405,-1.6311;.5026,-2.7211,-2.8606;-.9371,-3.1747,-.2078;1.6732,.0941,1.2086;-3.1181,-2.3004,-.4136;-3.8236,-.9944,-.1309;-3.514,-2.8081,-1.7344;-3.2598,.2215,-.502;-5.0694,-1.0479,.4762;-3.9674,1.3922,-.2582;-5.7626,.1305,.7113;-5.2207,1.3488,.3449;-2.4417,2.8574,-1.378;-2.3853,2.3077,-2.6521;-1.4577,3.7325,-.9377;-1.3153,2.6244,-3.4773;-.4003,4.0503,-1.7796;-.32,3.4911,-3.0471;.3172,-.82,-1.0506;1.0572,-3.4119,.5082;2.792,-1.6241,.5945;3.2313,-2.9462,-2.3895;3.139,-3.3983,-.6858;2.4521,-4.4502,-1.9111;1.0995,-2.2442,-3.6399;.2975,-3.7443,-3.1805;-.4474,-2.1887,-2.8109;-3.4219,-3.0449,.3283;-2.2851,.2515,-.9695;-5.4963,-1.9999,.7657;-6.7331,.0999,1.1882;-5.7567,2.2704,.5338;-3.1652,1.6447,-3.0056;-1.5323,4.1754,.0482;-1.2692,2.1939,-4.4694;.364,4.7362,-1.4378;.5079,3.7351,-3.6995; 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 5986.2030624311 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 5.857e-06 Time for diagonalization 0.389 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.326 sec Total time needed 0.721 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:3.3098,.0927,-1.1448;.6375,1.5568,.4887;.559,-.8798,2.4724;3.1692,.824,2.2024;-1.7182,-2.1027,-.3974;-1.3781,-4.2782,-.0195;-3.496,2.638,-.5327;-3.841,-3.1847,-2.7694;1.2589,-2.7094,-1.5549;1.0468,-1.5219,-.6626;.5072,-2.8611,-.2479;2.1544,-.876,.1158;2.5959,-3.405,-1.6311;.5026,-2.7211,-2.8606;-.9371,-3.1747,-.2078;1.6732,.0941,1.2086;-3.1181,-2.3004,-.4136;-3.8236,-.9944,-.1309;-3.514,-2.808,-1.7344;-3.2598,.2215,-.502;-5.0694,-1.0479,.4762;-3.9674,1.3922,-.2582;-5.7626,.1305,.7113;-5.2207,1.3488,.3449;-2.4417,2.8574,-1.378;-2.3853,2.3077,-2.6521;-1.4577,3.7325,-.9377;-1.3153,2.6244,-3.4773;-.4003,4.0503,-1.7796;-.32,3.4911,-3.0471;.3172,-.82,-1.0506;1.0572,-3.4119,.5082;2.792,-1.6241,.5945;3.2313,-2.9462,-2.3895;3.139,-3.3983,-.6858;2.4521,-4.4502,-1.9111;1.0995,-2.2442,-3.6399;.2975,-3.7443,-3.1805;-.4474,-2.1887,-2.8109;-3.4219,-3.0449,.3283;-2.2851,.2515,-.9695;-5.4963,-1.9999,.7657;-6.7331,.0999,1.1882;-5.7567,2.2704,.5338;-3.1652,1.6447,-3.0056;-1.5323,4.1754,.0482;-1.2692,2.1939,-4.4694;.364,4.7362,-1.4378;.5079,3.7351,-3.6995; 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:3.3098,.0927,-1.1448;.6375,1.5568,.4887;.559,-.8798,2.4724;3.1692,.824,2.2024;-1.7182,-2.1027,-.3974;-1.3781,-4.2782,-.0195;-3.496,2.638,-.5327;-3.841,-3.1847,-2.7694;1.2589,-2.7094,-1.5549;1.0468,-1.5219,-.6626;.5072,-2.8611,-.2479;2.1544,-.876,.1158;2.5959,-3.405,-1.6311;.5026,-2.7211,-2.8606;-.9371,-3.1747,-.2078;1.6732,.0941,1.2086;-3.1181,-2.3004,-.4136;-3.8236,-.9944,-.1309;-3.514,-2.8081,-1.7344;-3.2598,.2215,-.502;-5.0694,-1.0479,.4762;-3.9674,1.3922,-.2582;-5.7626,.1305,.7113;-5.2207,1.3488,.3449;-2.4417,2.8574,-1.378;-2.3853,2.3077,-2.6521;-1.4577,3.7325,-.9377;-1.3153,2.6244,-3.4773;-.4003,4.0503,-1.7796;-.32,3.4911,-3.0471;.3172,-.82,-1.0506;1.0572,-3.4119,.5082;2.792,-1.6241,.5945;3.2313,-2.9462,-2.3895;3.139,-3.3983,-.6858;2.4521,-4.4502,-1.9111;1.0995,-2.2442,-3.6399;.2975,-3.7443,-3.1805;-.4474,-2.1887,-2.8109;-3.4219,-3.0449,.3283;-2.2851,.2515,-.9695;-5.4963,-1.9999,.7657;-6.7331,.0999,1.1882;-5.7567,2.2704,.5338;-3.1652,1.6447,-3.0056;-1.5323,4.1754,.0482;-1.2692,2.1939,-4.4694;.364,4.7362,-1.4378;.5079,3.7351,-3.6995; 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 2541 GEPOL Volume 4290.1581 GEPOL Surface-area 1836.1108 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -11427.14282047 5986.20306243 -17413.34588290 -27802.63077876 10389.28489586 -0.03118387 -22834.78072366 11407.63790319 2.00170981 160.999875560419 160.999875560419 321.999751120837 -389.802955991643 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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149.0743 149.7741 149.8871 150.1634 150.3457 150.5592 150.7735 151.1567 151.3609 151.9814 152.1090 152.2891 152.3506 152.8845 154.1714 154.3644 154.5980 154.8546 154.9387 155.5816 155.6968 156.0249 156.3412 156.9955 157.0202 157.4733 157.7239 157.9523 158.1843 158.6710 159.2016 159.6013 159.9987 160.1777 160.3790 161.0231 161.1387 161.6856 161.9577 162.5515 162.9320 163.0547 164.6636 165.9380 167.1628 168.3558 169.4063 170.4263 171.9597 172.3548 172.9183 173.1890 174.5200 175.2505 177.1753 177.4718 179.2955 181.7013 181.8039 185.5446 186.7439 187.1173 187.5289 188.3135 189.2210 192.0142 192.7446 193.8062 195.0004 195.7940 198.7082 202.3771 205.4678 206.9564 207.4989 210.5510 211.5283 212.5306 217.6268 606.3950 620.1250 621.2632 625.3495 627.6500 630.7176 631.7988 632.0586 632.7621 634.2843 634.5214 635.5550 636.3040 637.1172 637.4554 639.8605 642.3529 643.8883 647.8860 650.7890 657.4441 658.2111 877.5853 1199.2868 1213.4569 1215.3819 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 -0.086801 -0.022978 -0.020277 -0.008617 -0.249759 -0.423840 -0.314244 -0.084550 0.097979 -0.079304 -0.177852 -0.155246 -0.275620 -0.253265 0.406137 0.067029 0.346673 0.011898 -0.219748 -0.211669 -0.216743 0.339583 -0.107360 -0.248068 0.336986 -0.215314 -0.328416 -0.139489 -0.104635 -0.163888 0.116324 0.127388 0.167035 0.099066 0.090545 0.109468 0.100630 0.106990 0.082424 0.137387 0.117461 0.144205 0.158033 0.146243 0.159659 0.160748 0.159788 0.159383 0.158618 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 35.0868 35.0230 35.0203 35.0086 8.2498 8.4238 8.3142 7.0845 5.9020 6.0793 6.1779 6.1552 6.2756 6.2533 5.5939 5.9330 5.6533 5.9881 6.2197 6.2117 6.2167 5.6604 6.1074 6.2481 5.6630 6.2153 6.3284 6.1395 6.1046 6.1639 0.8837 0.8726 0.8330 0.9009 0.9095 0.8905 0.8994 0.8930 0.9176 0.8626 0.8825 0.8558 0.8420 0.8538 0.8403 0.8393 0.8402 0.8406 0.8414 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 -0.0868 -0.0230 -0.0203 -0.0086 -0.2498 -0.4238 -0.3142 -0.0845 0.0980 -0.0793 -0.1779 -0.1552 -0.2756 -0.2533 0.4061 0.0670 0.3467 0.0119 -0.2197 -0.2117 -0.2167 0.3396 -0.1074 -0.2481 0.3370 -0.2153 -0.3284 -0.1395 -0.1046 -0.1639 0.1163 0.1274 0.1670 0.0991 0.0905 0.1095 0.1006 0.1070 0.0824 0.1374 0.1175 0.1442 0.1580 0.1462 0.1597 0.1607 0.1598 0.1594 0.1586 1.1799 1.2319 1.2224 1.2279 2.1528 2.0835 2.1032 3.1045 3.8782 3.7190 3.9125 4.0460 3.9035 3.9060 4.1731 4.3311 3.7645 3.8048 4.0163 3.9660 3.9817 3.6796 3.9037 3.9904 3.5880 3.9169 3.9207 3.8738 3.8112 3.8963 1.0213 1.0173 0.9937 1.0048 1.0039 1.0024 1.0040 1.0021 1.0120 1.0258 1.0189 1.0018 0.9891 1.0079 0.9957 1.0056 0.9894 0.9896 0.9885 1.1799 1.2319 1.2224 1.2279 2.1528 2.0835 2.1032 3.1045 3.8782 3.7190 3.9125 4.0460 3.9035 3.9060 4.1731 4.3311 3.7645 3.8048 4.0163 3.9660 3.9817 3.6796 3.9037 3.9904 3.5880 3.9169 3.9207 3.8738 3.8112 3.8963 1.0213 1.0173 0.9937 1.0048 1.0039 1.0024 1.0040 1.0021 1.0120 1.0258 1.0189 1.0018 0.9891 1.0079 0.9957 1.0056 0.9894 0.9896 0.9885 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 1.0414 1.0713 1.0798 1.1208 1.1703 0.8887 1.9342 1.0054 0.9206 3.0420 0.9328 0.9181 0.9475 0.9459 0.9229 0.8837 0.9707 0.9927 1.0001 0.9864 0.9938 0.9938 0.9872 0.9876 0.9891 0.9927 0.9819 0.8969 0.9147 0.9863 1.3947 1.3897 1.3458 0.9592 1.4205 0.9876 1.3516 1.4493 0.9827 0.9861 1.3474 1.3269 1.4064 0.9842 1.3748 1.0129 1.4117 0.9780 1.3967 0.9901 0.9829 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 -0.034312723 -11427.177133192157 -84.16903 84.83116 0.66213 -25.37810 25.97729 0.59919 -61.23748 61.80161 0.56413 1.05626 2.68481