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:3.6997,.5246,-.0079;2.4835,-1.0891,2.8038;1.0433,-3.1643,.9604;4.1445,-2.7999,.7481;-2.4438,-1.2285,-1.0354;-1.8783,-.3133,.9237;-3.9915,3.3025,-2.4153;-5.0911,-2.6551,-2.397;.4,.7615,-1.0998;.9348,-.0914,.0101;-.2317,-.5887,-.7977;2.2541,-.8026,-.0722;1.1123,.8615,-2.4264;-.2962,2.0417,-.7068;-1.565,-.6835,-.1759;2.4776,-1.8536,1.0287;-3.8067,-1.2091,-.6409;-4.381,.1911,-.6136;-4.5062,-2.0242,-1.6364;-3.9397,1.1357,-1.5305;-5.3359,.5228,.3355;-4.4503,2.423,-1.4792;-5.8576,1.8085,.3561;-5.4204,2.7666,-.5442;-3.7454,4.6052,-2.0739;-3.1515,4.9564,-.8672;-4.0607,5.5726,-3.0172;-2.8871,6.294,-.6091;-3.7787,6.9044,-2.7495;-3.1991,7.2726,-1.5433;.6847,.2784,.9996;-.0324,-1.3428,-1.5517;2.3615,-1.3122,-1.0337;1.8499,1.6645,-2.4122;1.6188,-.0595,-2.715;.3916,1.0924,-3.2129;.4392,2.843,-.6158;-1.0155,2.3416,-1.471;-.8197,1.9723,.2453;-3.9451,-1.6921,.3328;-3.1964,.8922,-2.2802;-5.6679,-.2132,1.0568;-6.6088,2.0722,1.0888;-5.8326,3.7672,-.5133;-2.892,4.2034,-.1332;-4.5183,5.2824,-3.9548;-2.4272,6.5686,.3315;-4.0229,7.657,-3.488;-2.9881,8.313,-1.3342; 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 5550.7922340921 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 6.122e-06 Time for diagonalization 0.433 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.380 sec Total time needed 0.836 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:3.6997,.5246,-.0079;2.4835,-1.0891,2.8038;1.0433,-3.1643,.9604;4.1445,-2.7999,.7481;-2.4438,-1.2285,-1.0354;-1.8783,-.3133,.9237;-3.9915,3.3025,-2.4153;-5.0911,-2.6551,-2.397;.4,.7615,-1.0998;.9348,-.0914,.0101;-.2317,-.5887,-.7977;2.2541,-.8026,-.0722;1.1123,.8615,-2.4264;-.2962,2.0417,-.7068;-1.565,-.6835,-.1759;2.4776,-1.8536,1.0287;-3.8067,-1.2091,-.6409;-4.381,.1911,-.6136;-4.5062,-2.0242,-1.6364;-3.9397,1.1357,-1.5305;-5.3359,.5228,.3355;-4.4503,2.423,-1.4792;-5.8576,1.8085,.3561;-5.4204,2.7666,-.5442;-3.7454,4.6052,-2.0739;-3.1515,4.9564,-.8672;-4.0607,5.5726,-3.0172;-2.8871,6.294,-.6091;-3.7787,6.9044,-2.7495;-3.1991,7.2726,-1.5433;.6847,.2784,.9996;-.0324,-1.3428,-1.5517;2.3615,-1.3122,-1.0337;1.8499,1.6645,-2.4122;1.6188,-.0595,-2.715;.3916,1.0924,-3.2129;.4392,2.843,-.6158;-1.0155,2.3416,-1.471;-.8197,1.9723,.2453;-3.9451,-1.6921,.3328;-3.1964,.8922,-2.2802;-5.6679,-.2132,1.0568;-6.6088,2.0722,1.0888;-5.8326,3.7672,-.5133;-2.892,4.2034,-.1332;-4.5183,5.2824,-3.9548;-2.4272,6.5686,.3315;-4.0229,7.657,-3.488;-2.9881,8.313,-1.3342; 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:3.6997,.5246,-.0079;2.4835,-1.0891,2.8038;1.0433,-3.1643,.9604;4.1445,-2.7999,.7481;-2.4438,-1.2285,-1.0354;-1.8783,-.3133,.9237;-3.9915,3.3025,-2.4153;-5.0911,-2.6551,-2.397;.4,.7615,-1.0998;.9348,-.0914,.0101;-.2317,-.5887,-.7977;2.2541,-.8026,-.0722;1.1123,.8615,-2.4264;-.2962,2.0417,-.7068;-1.565,-.6835,-.1759;2.4776,-1.8536,1.0287;-3.8067,-1.2091,-.6409;-4.381,.1911,-.6136;-4.5062,-2.0242,-1.6364;-3.9397,1.1357,-1.5305;-5.3359,.5228,.3355;-4.4503,2.423,-1.4792;-5.8576,1.8085,.3561;-5.4204,2.7666,-.5442;-3.7454,4.6052,-2.0739;-3.1515,4.9564,-.8672;-4.0607,5.5726,-3.0172;-2.8871,6.294,-.6091;-3.7787,6.9044,-2.7495;-3.1991,7.2726,-1.5433;.6847,.2784,.9996;-.0324,-1.3428,-1.5517;2.3615,-1.3122,-1.0337;1.8499,1.6645,-2.4122;1.6188,-.0595,-2.715;.3916,1.0924,-3.2129;.4392,2.843,-.6158;-1.0155,2.3416,-1.471;-.8197,1.9723,.2453;-3.9451,-1.6921,.3328;-3.1964,.8922,-2.2802;-5.6679,-.2132,1.0568;-6.6088,2.0722,1.0888;-5.8326,3.7672,-.5133;-2.892,4.2034,-.1332;-4.5183,5.2824,-3.9548;-2.4272,6.5686,.3315;-4.0229,7.657,-3.488;-2.9881,8.313,-1.3342; 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 2642 GEPOL Volume 4379.9276 GEPOL Surface-area 1989.1703 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -11427.14470817 5550.79223409 -16977.93694226 -26931.98706468 9954.05012241 -0.03171004 -22834.81349048 11407.66878231 2.00170727 161.000009381107 161.000009381107 322.000018762214 -389.801201831943 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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149.3817 149.6152 150.0118 150.2654 150.3406 150.4189 150.7277 151.1738 151.3519 151.6727 152.1016 152.3269 152.8379 153.1251 153.4973 154.2296 154.7800 154.8628 155.1333 155.2307 155.8471 155.9277 156.5529 156.7569 157.1163 157.4004 157.4207 158.1033 158.3295 159.3090 159.4841 159.7240 159.8802 160.0724 160.3980 160.8273 160.9801 161.0901 161.4450 162.1854 162.9312 164.2567 164.5067 165.4592 166.7713 167.9668 169.5550 170.0590 171.9878 172.1585 172.5231 173.4321 174.4445 175.4343 177.6585 177.9919 179.1788 180.7858 182.3658 185.4647 186.4131 187.3611 187.5734 189.1532 189.8695 192.0575 192.2628 193.2313 195.7496 196.2352 199.0271 202.1993 204.8949 206.6894 207.2334 209.7434 211.2905 211.6737 212.8522 605.2965 618.3887 621.1452 625.6233 627.5605 631.3368 631.4372 631.8275 632.4213 633.8084 634.3845 635.2088 636.5765 636.8498 638.1079 639.7798 641.9108 642.9531 648.2995 651.4483 657.4912 658.1249 876.1116 1201.6317 1213.5389 1215.8475 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 -0.080998 -0.012172 -0.012484 -0.001435 -0.275048 -0.413618 -0.331226 -0.085393 0.122933 -0.085803 -0.154204 -0.166995 -0.266554 -0.271433 0.365540 0.038305 0.404755 0.025898 -0.228439 -0.250171 -0.195782 0.240849 -0.124711 -0.172354 0.301198 -0.190903 -0.251224 -0.159596 -0.123358 -0.178219 0.115878 0.121009 0.166353 0.099794 0.092442 0.110222 0.108915 0.091061 0.098610 0.146064 0.143677 0.143627 0.160267 0.158832 0.156156 0.146228 0.158743 0.157217 0.157548 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 35.0810 35.0122 35.0125 35.0014 8.2750 8.4136 8.3312 7.0854 5.8771 6.0858 6.1542 6.1670 6.2666 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