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:3.6735,-.4725,-.3518;.8821,1.461,.1258;-.2604,-.6625,2.1205;2.5212,.6591,2.6944;-1.5249,-2.3295,-1.2891;-1.8042,-3.7557,.4091;-2.5495,2.7159,-.1783;-3.5042,-1.5466,-3.8209;1.476,-3.1171,-1.1592;1.1732,-1.8093,-.5011;.3867,-3.0408,-.1065;2.0521,-1.1538,.5225;2.69,-3.9222,-.7584;1.1448,-3.2511,-2.625;-1.0748,-3.1041,-.293;1.3671,-.0056,1.286;-2.923,-2.0569,-1.3266;-3.2425,-.8784,-.4401;-3.233,-1.774,-2.7287;-2.7402,.376,-.7713;-3.9718,-1.0668,.7235;-3.0086,1.4557,.0562;-4.2102,.0191,1.5559;-3.7417,1.2779,1.2248;-2.272,3.1589,-1.4425;-3.0948,2.8859,-2.5292;-1.1534,3.9678,-1.5911;-2.7669,3.4029,-3.7741;-.8426,4.4849,-2.8409;-1.6395,4.1963,-3.9394;.6486,-1.1137,-1.1475;.67,-3.502,.8332;2.3944,-1.8806,1.2636;3.5666,-3.6083,-1.326;2.9296,-3.844,.3021;2.5202,-4.9789,-.9726;.906,-4.2869,-2.8727;.312,-2.6268,-2.9415;2.0124,-2.9613,-3.2207;-3.5109,-2.9311,-1.0319;-2.1524,.5031,-1.6724;-4.3526,-2.047,.9793;-4.7769,-.1146,2.4679;-3.9382,2.126,1.8687;-3.9844,2.2793,-2.4158;-.5438,4.2132,-.7302;-3.4058,3.1841,-4.6199;.0312,5.1139,-2.952;-1.3909,4.594,-4.9144; 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 6056.3216952986 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 6.664e-06 Time for diagonalization 0.445 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.389 sec Total time needed 0.843 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:3.6735,-.4725,-.3518;.8821,1.461,.1258;-.2604,-.6625,2.1205;2.5212,.6591,2.6944;-1.5249,-2.3295,-1.2891;-1.8042,-3.7557,.4091;-2.5495,2.7159,-.1783;-3.5042,-1.5466,-3.8209;1.476,-3.1171,-1.1592;1.1732,-1.8093,-.5011;.3867,-3.0408,-.1065;2.0521,-1.1538,.5225;2.69,-3.9222,-.7584;1.1448,-3.251,-2.625;-1.0748,-3.1041,-.293;1.3671,-.0056,1.286;-2.923,-2.0569,-1.3266;-3.2425,-.8784,-.4401;-3.233,-1.774,-2.7287;-2.7402,.376,-.7713;-3.9718,-1.0668,.7235;-3.0086,1.4557,.0562;-4.2102,.0191,1.5559;-3.7417,1.2779,1.2248;-2.272,3.1589,-1.4425;-3.0948,2.8859,-2.5292;-1.1534,3.9678,-1.5911;-2.7669,3.4029,-3.7741;-.8426,4.4849,-2.8409;-1.6395,4.1963,-3.9394;.6486,-1.1137,-1.1475;.67,-3.502,.8332;2.3944,-1.8806,1.2636;3.5666,-3.6083,-1.326;2.9296,-3.844,.3021;2.5202,-4.9789,-.9726;.906,-4.2869,-2.8727;.312,-2.6268,-2.9415;2.0124,-2.9613,-3.2207;-3.5109,-2.9311,-1.0319;-2.1524,.5031,-1.6724;-4.3526,-2.047,.9793;-4.7769,-.1146,2.4679;-3.9382,2.126,1.8687;-3.9844,2.2793,-2.4158;-.5438,4.2132,-.7302;-3.4058,3.184,-4.6199;.0312,5.1139,-2.952;-1.3909,4.594,-4.9144; 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:3.6735,-.4725,-.3518;.8821,1.461,.1258;-.2604,-.6625,2.1205;2.5212,.6591,2.6944;-1.5249,-2.3295,-1.2891;-1.8042,-3.7557,.4091;-2.5495,2.7159,-.1783;-3.5042,-1.5466,-3.8209;1.476,-3.1171,-1.1592;1.1732,-1.8093,-.5011;.3867,-3.0408,-.1065;2.0521,-1.1538,.5225;2.69,-3.9222,-.7584;1.1448,-3.2511,-2.625;-1.0748,-3.1041,-.293;1.3671,-.0056,1.286;-2.923,-2.0569,-1.3266;-3.2425,-.8784,-.4401;-3.233,-1.774,-2.7287;-2.7402,.376,-.7713;-3.9718,-1.0668,.7235;-3.0086,1.4557,.0562;-4.2102,.0191,1.5559;-3.7417,1.2779,1.2248;-2.272,3.1589,-1.4425;-3.0948,2.8859,-2.5292;-1.1534,3.9678,-1.5911;-2.7669,3.4029,-3.7741;-.8426,4.4849,-2.8409;-1.6395,4.1963,-3.9394;.6486,-1.1137,-1.1475;.67,-3.502,.8332;2.3944,-1.8806,1.2636;3.5666,-3.6083,-1.326;2.9296,-3.844,.3021;2.5202,-4.9789,-.9726;.906,-4.2869,-2.8727;.312,-2.6268,-2.9415;2.0124,-2.9613,-3.2207;-3.5109,-2.9311,-1.0319;-2.1524,.5031,-1.6724;-4.3526,-2.047,.9793;-4.7769,-.1146,2.4679;-3.9382,2.126,1.8687;-3.9844,2.2793,-2.4158;-.5438,4.2132,-.7302;-3.4058,3.1841,-4.6199;.0312,5.1139,-2.952;-1.3909,4.594,-4.9144; 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 2458 GEPOL Volume 4233.4162 GEPOL Surface-area 1759.3493 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -11427.14137555 6056.32169530 -17483.46307085 -27943.51698059 10460.05390974 -0.02905244 -22834.78620129 11407.64482574 2.00170908 161.000019390887 161.000019390887 322.000038781774 -389.805645200987 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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148.9638 149.2513 149.8448 150.0463 150.3263 150.5672 150.8861 150.9702 151.4847 151.9882 152.2832 152.3849 152.5766 152.9575 153.9268 154.2807 154.6037 154.9435 155.3669 155.6212 155.7528 156.0083 156.4595 157.0044 157.1215 157.3808 157.6484 157.7278 158.0602 158.9185 159.0258 159.5994 160.0353 160.1199 160.2858 160.7836 160.9453 161.3749 161.8826 162.1929 162.7455 163.1049 164.4267 166.1999 167.2086 168.4916 169.3279 169.8374 171.7974 172.5150 172.6457 173.0459 174.4488 175.8982 177.2447 178.0909 178.7937 181.2385 181.7925 185.6800 186.6692 187.4648 187.6086 188.3273 189.4596 192.3627 193.2954 193.9493 194.9930 196.1171 198.9889 202.8732 205.6827 207.1081 207.3294 210.5979 212.2786 213.7226 215.9856 606.1517 618.2916 621.3819 625.1345 627.8816 630.7903 631.8747 632.2166 632.5385 634.1617 634.7152 635.1992 636.7384 636.9050 637.7675 640.6019 642.9636 643.5434 647.6560 650.9324 657.2480 658.1198 877.7427 1199.7709 1213.3217 1216.3832 -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 -0.083149 -0.025351 -0.015721 -0.009408 -0.272018 -0.423706 -0.312869 -0.086737 0.100102 -0.104011 -0.113931 -0.162178 -0.266370 -0.258482 0.358954 0.082999 0.402018 0.034103 -0.235279 -0.255661 -0.196736 0.308084 -0.105862 -0.250393 0.319198 -0.222389 -0.283501 -0.129035 -0.111489 -0.191550 0.121062 0.116225 0.165642 0.099633 0.091448 0.108392 0.102797 0.092555 0.097169 0.138520 0.141076 0.143295 0.157419 0.145484 0.156141 0.157804 0.160232 0.157779 0.157694 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 35.0831 35.0254 35.0157 35.0094 8.2720 8.4237 8.3129 7.0867 5.8999 6.1040 6.1139 6.1622 6.2664 6.2585 5.6410 5.9170 5.5980 5.9659 6.2353 6.2557 6.1967 5.6919 6.1059 6.2504 5.6808 6.2224 6.2835 6.1290 6.1115 6.1915 0.8789 0.8838 0.8344 0.9004 0.9086 0.8916 0.8972 0.9074 0.9028 0.8615 0.8589 0.8567 0.8426 0.8545 0.8439 0.8422 0.8398 0.8422 0.8423 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 -0.0831 -0.0254 -0.0157 -0.0094 -0.2720 -0.4237 -0.3129 -0.0867 0.1001 -0.1040 -0.1139 -0.1622 -0.2664 -0.2585 0.3590 0.0830 0.4020 0.0341 -0.2353 -0.2557 -0.1967 0.3081 -0.1059 -0.2504 0.3192 -0.2224 -0.2835 -0.1290 -0.1115 -0.1915 0.1211 0.1162 0.1656 0.0996 0.0914 0.1084 0.1028 0.0926 0.0972 0.1385 0.1411 0.1433 0.1574 0.1455 0.1561 0.1578 0.1602 0.1578 0.1577 1.1816 1.2284 1.2317 1.2258 2.1166 2.0788 2.0836 3.1033 3.8826 3.7127 3.8636 4.0685 3.9051 3.9023 4.2001 4.2928 3.7558 3.6048 4.0676 3.9407 3.9485 3.6780 3.8869 4.0266 3.6565 3.9270 3.9831 3.8763 3.9050 3.9273 1.0340 1.0231 0.9932 1.0053 1.0042 1.0028 1.0008 1.0135 1.0021 1.0187 1.0120 1.0093 0.9892 1.0067 0.9982 1.0049 0.9894 0.9903 0.9906 1.1816 1.2284 1.2317 1.2258 2.1166 2.0788 2.0836 3.1033 3.8826 3.7127 3.8636 4.0685 3.9051 3.9023 4.2001 4.2928 3.7558 3.6048 4.0676 3.9407 3.9485 3.6780 3.8869 4.0266 3.6565 3.9270 3.9831 3.8763 3.9050 3.9273 1.0340 1.0231 0.9932 1.0053 1.0042 1.0028 1.0008 1.0135 1.0021 1.0187 1.0120 1.0093 0.9892 1.0067 0.9982 1.0049 0.9894 0.9903 0.9906 -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 1.0526 1.0690 1.0557 1.1107 1.1514 0.8693 1.9337 0.9747 0.9503 3.0490 0.9405 0.9195 0.9473 0.9436 0.8896 0.8797 0.9785 1.0072 1.0036 0.9847 0.9958 0.9952 0.9855 0.9877 0.9940 0.9852 0.9884 0.9005 0.9329 0.9788 1.3434 1.3633 1.3617 0.9642 1.4120 0.9897 1.3699 1.4493 0.9856 0.9868 1.3438 1.3618 1.4183 0.9779 1.4427 0.9687 1.4126 0.9756 1.4149 0.9762 0.9828 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 -0.035869657 -11427.177245205952 -73.74499 74.28111 0.53612 -20.59244 20.05677 -0.53567 -63.87935 64.40908 0.52973 0.92465 2.35028