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 49 50 51 52 Br F F O O O C C 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 H H H H 1 2 2 3 3 3 4 4 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 5 5 5 5 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:2.9457,-2.6819,1.2182;3.0488,-2.0001,-1.3642;3.676,-4.0234,-.9928;-4.0989,1.2381,.8951;1.5707,-3.6291,-1.0108;.2436,4.4282,-.5847;-3.3148,-.939,.2133;-2.934,.4854,.6367;-2.0055,-1.6592,-.0944;-4.1902,-.9103,-1.047;-4.0949,-1.6209,1.3364;-1.56,-2.7506,.6471;-1.2052,-1.2328,-1.1578;-3.8428,2.54,1.386;-.366,-3.3924,.3493;-.0082,-1.8577,-1.4711;.4025,-2.9315,-.7006;-3.1537,3.3995,.3605;-1.7764,3.5684,.4188;-3.8676,3.944,-.7037;-1.1155,4.2427,-.5993;-3.2031,4.6484,-1.6959;-1.8223,4.7903,-1.659;2.7611,-3.1155,-.6822;1.061,3.4295,-.1158;2.175,3.8189,.6139;.8307,2.0869,-.3949;3.0661,2.8564,1.0676;1.7222,1.1359,.0786;2.8412,1.5115,.8098;-2.2974,.4453,1.5331;-2.3397,.9545,-.1569;-4.3636,-1.9229,-1.4146;-5.1647,-.4682,-.8379;-3.7356,-.3352,-1.855;-3.5451,-1.6193,2.2793;-4.3321,-2.6559,1.0854;-5.0412,-1.1095,1.5086;-2.1405,-3.1285,1.4762;-1.5141,-.3986,-1.7746;-4.815,2.9611,1.6475;-3.241,2.4943,2.3025;-.0472,-4.2465,.9321;.5734,-1.5157,-2.3164;-1.2256,3.1511,1.2536;-4.9421,3.8185,-.7556;-3.7581,5.0789,-2.519;-1.2998,5.3211,-2.4445;2.3436,4.8677,.8226;-.0292,1.7751,-.975;3.9343,3.1637,1.6355;1.5341,.0926,-.1359;3.5344,.7646,1.173; 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 1732 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 244 Dim 1269 ENuc 3521.2768880689 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 5.669e-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 0.361 sec Total time needed 0.773 sec 35 9 9 8 8 8 6 6 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 1 1 1 1 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:2.9457,-2.6819,1.2182;3.0488,-2.0001,-1.3642;3.676,-4.0234,-.9928;-4.0989,1.2381,.8951;1.5707,-3.6291,-1.0108;.2436,4.4282,-.5847;-3.3148,-.939,.2133;-2.934,.4854,.6367;-2.0055,-1.6592,-.0944;-4.1902,-.9103,-1.047;-4.0949,-1.6209,1.3364;-1.56,-2.7507,.6471;-1.2052,-1.2328,-1.1578;-3.8428,2.54,1.386;-.366,-3.3924,.3493;-.0082,-1.8577,-1.4711;.4025,-2.9315,-.7006;-3.1537,3.3995,.3605;-1.7764,3.5684,.4188;-3.8676,3.944,-.7037;-1.1155,4.2427,-.5993;-3.2031,4.6484,-1.6959;-1.8223,4.7903,-1.659;2.761,-3.1155,-.6822;1.061,3.4296,-.1158;2.175,3.8189,.6139;.8307,2.0869,-.3949;3.0661,2.8564,1.0676;1.7222,1.1359,.0786;2.8412,1.5115,.8098;-2.2974,.4453,1.5331;-2.3397,.9545,-.1569;-4.3636,-1.9229,-1.4146;-5.1647,-.4682,-.8379;-3.7356,-.3352,-1.855;-3.5451,-1.6193,2.2793;-4.3321,-2.6559,1.0854;-5.0412,-1.1095,1.5086;-2.1405,-3.1285,1.4762;-1.5141,-.3986,-1.7746;-4.815,2.9611,1.6475;-3.241,2.4943,2.3025;-.0472,-4.2465,.9321;.5734,-1.5157,-2.3164;-1.2256,3.1511,1.2536;-4.9421,3.8185,-.7556;-3.7581,5.0789,-2.519;-1.2998,5.3211,-2.4445;2.3436,4.8677,.8226;-.0292,1.7751,-.975;3.9343,3.1637,1.6354;1.5341,.0926,-.1359;3.5344,.7646,1.173; 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 "WATER" 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:2.9457,-2.6819,1.2182;3.0488,-2.0001,-1.3642;3.676,-4.0234,-.9928;-4.0989,1.2381,.8951;1.5707,-3.6291,-1.0108;.2436,4.4282,-.5847;-3.3148,-.939,.2133;-2.934,.4854,.6367;-2.0055,-1.6592,-.0944;-4.1902,-.9103,-1.047;-4.0949,-1.6209,1.3364;-1.56,-2.7506,.6471;-1.2052,-1.2328,-1.1578;-3.8428,2.54,1.386;-.366,-3.3924,.3493;-.0082,-1.8577,-1.4711;.4025,-2.9315,-.7006;-3.1537,3.3995,.3605;-1.7764,3.5684,.4188;-3.8676,3.944,-.7037;-1.1155,4.2427,-.5993;-3.2031,4.6484,-1.6959;-1.8223,4.7903,-1.659;2.7611,-3.1155,-.6822;1.061,3.4295,-.1158;2.175,3.8189,.6139;.8307,2.0869,-.3949;3.0661,2.8564,1.0676;1.7222,1.1359,.0786;2.8412,1.5115,.8098;-2.2974,.4453,1.5331;-2.3397,.9545,-.1569;-4.3636,-1.9229,-1.4146;-5.1647,-.4682,-.8379;-3.7356,-.3352,-1.855;-3.5451,-1.6193,2.2793;-4.3321,-2.6559,1.0854;-5.0412,-1.1095,1.5086;-2.1405,-3.1285,1.4762;-1.5141,-.3986,-1.7746;-4.815,2.9611,1.6475;-3.241,2.4943,2.3025;-.0472,-4.2465,.9321;.5734,-1.5157,-2.3164;-1.2256,3.1511,1.2536;-4.9421,3.8185,-.7556;-3.7581,5.0789,-2.519;-1.2998,5.3211,-2.4445;2.3436,4.8677,.8226;-.0292,1.7751,-.975;3.9343,3.1637,1.6355;1.5341,.0926,-.1359;3.5344,.7646,1.173; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br F O C H 3.0600 1.7300 1.5200 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2976 GEPOL Volume 3209.3531 GEPOL Surface-area 1642.2520 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -3928.09905735 3521.27688807 -7449.37594542 -12438.54402942 4989.16808400 -0.02609786 -7846.87002538 3918.77096803 2.00238036 122.000077429496 122.000077429496 244.000154858991 -198.376989312249 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 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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 1264 1265 1266 1267 1268 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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156.2008 156.2956 156.4799 157.1547 157.3534 157.4146 157.5439 158.1194 158.4463 158.8254 159.2984 159.4937 159.7378 160.2795 160.5429 160.7949 160.8463 161.4875 162.0391 162.2581 162.5549 163.4710 163.6555 164.4572 165.3976 167.0299 168.0138 168.6787 169.7178 169.8350 170.9718 171.3687 171.9377 172.6085 172.9478 174.4441 175.3368 176.8652 177.3694 178.0770 180.5807 183.1574 185.5148 185.5317 186.6449 187.4562 188.3026 188.4008 188.5063 188.5486 188.6182 189.5210 189.5358 189.9990 191.2654 191.3218 192.3300 194.0453 194.6318 195.1352 195.4030 195.6429 197.6616 199.7613 200.2051 201.6487 202.1853 204.3369 204.5786 205.8317 206.5001 206.5478 207.9983 210.1626 228.2288 229.8824 231.5278 232.6480 239.8356 241.7401 244.7754 245.2443 247.1017 247.8613 618.9855 621.4377 622.1713 624.9057 627.8481 631.0370 631.9708 633.0327 634.0615 634.3404 634.8624 635.4276 635.4892 636.4164 637.2164 637.4485 638.4291 639.5638 642.3771 649.0007 651.6555 657.1719 657.2600 658.2743 1209.0922 1211.9159 1214.8513 1556.0756 1559.6371 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 49 50 51 52 Br F F O O O C C 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 H H H H -0.082539 -0.156612 -0.147821 -0.386371 -0.278769 -0.342549 0.431082 -0.067853 -0.063519 -0.357141 -0.379296 -0.151884 -0.228811 0.052789 -0.155599 -0.199221 0.185745 0.024029 -0.203218 -0.255069 0.285824 -0.116288 -0.257389 0.434750 0.324875 -0.274110 -0.264898 -0.099365 -0.018414 -0.224846 0.104104 0.094934 0.112516 0.097189 0.100868 0.103091 0.110252 0.097850 0.150400 0.153599 0.110549 0.102793 0.151304 0.157841 0.148298 0.145439 0.161386 0.148561 0.146271 0.165931 0.161254 0.102464 0.145595 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 Br F F O O O C C 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 H H H H 35.0825 9.1566 9.1478 8.3864 8.2788 8.3425 5.5689 6.0679 6.0635 6.3571 6.3793 6.1519 6.2288 5.9472 6.1556 6.1992 5.8143 5.9760 6.2032 6.2551 5.7142 6.1163 6.2574 5.5652 5.6751 6.2741 6.2649 6.0994 6.0184 6.2248 0.8959 0.9051 0.8875 0.9028 0.8991 0.8969 0.8897 0.9022 0.8496 0.8464 0.8895 0.8972 0.8487 0.8422 0.8517 0.8546 0.8386 0.8514 0.8537 0.8341 0.8387 0.8975 0.8544 35.0000 9.0000 9.0000 8.0000 8.0000 8.0000 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 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 1.0000 1.0000 1.0000 1.0000 -0.0825 -0.1566 -0.1478 -0.3864 -0.2788 -0.3425 0.4311 -0.0679 -0.0635 -0.3571 -0.3793 -0.1519 -0.2288 0.0528 -0.1556 -0.1992 0.1857 0.0240 -0.2032 -0.2551 0.2858 -0.1163 -0.2574 0.4348 0.3249 -0.2741 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29 28 51 29 52 -0.031794956 -3928.130852307301 -72.95502 71.91251 -1.04251 47.22015 -47.04223 0.17792 -7.15472 7.58113 0.42641 1.14030 2.89842