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:3.8682,-1.8487,-.1956;1.7271,-.9378,-1.5415;1.9292,-3.0753,-1.5544;-4.2865,.4347,-.848;1.2588,-2.069,.3132;.448,1.4121,.4423;-4.4311,-1.5792,.4617;-4.7151,-.0748,.3934;-2.9212,-1.7759,.3876;-5.1703,-2.3014,-.6662;-4.9889,-2.0934,1.7928;-2.2765,-2.1613,-.7822;-2.1133,-1.4944,1.4908;-4.1963,1.8344,-.8945;-.8927,-2.2696,-.8697;-.7346,-1.5874,1.4272;-.1273,-1.9749,.2443;-2.9872,2.3807,-.1744;-1.7866,1.6792,-.1914;-3.0486,3.6094,.4738;-.6702,2.1948,.4505;-1.9229,4.1212,1.1037;-.7273,3.4183,1.1084;2.0308,-1.9887,-.7745;1.6924,1.9784,.4535;2.0406,2.9978,-.4251;2.6236,1.4562,1.3378;3.3338,3.4985,-.4026;3.9175,1.9584,1.3411;4.2767,2.9841,.4786;-5.793,.1021,.5249;-4.2051,.4275,1.2264;-6.2467,-2.16,-.5511;-4.9059,-1.9428,-1.6604;-4.9772,-3.3757,-.6387;-4.6089,-1.5428,2.6541;-4.7466,-3.1472,1.9372;-6.0763,-1.9997,1.8088;-2.8447,-2.3936,-1.672;-2.5523,-1.1778,2.4276;-4.1381,2.1031,-1.9532;-5.1045,2.3101,-.5007;-.4675,-2.5892,-1.81;-.1325,-1.3563,2.2967;-1.7075,.7246,-.698;-3.9791,4.164,.4942;-1.9773,5.0741,1.6145;.1357,3.8202,1.6238;1.3162,3.3966,-1.1245;2.3399,.6592,2.0134;3.6056,4.2931,-1.0856;4.6444,1.5453,2.0284;5.2846,3.3779,.4877; 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 3608.4446301199 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 4.919e-06 Time for diagonalization 0.815 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.803 sec Total time needed 1.639 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:3.8682,-1.8487,-.1956;1.7271,-.9378,-1.5415;1.9292,-3.0753,-1.5544;-4.2865,.4347,-.848;1.2588,-2.069,.3132;.448,1.4121,.4423;-4.4311,-1.5792,.4617;-4.7151,-.0748,.3934;-2.9212,-1.7759,.3876;-5.1703,-2.3014,-.6662;-4.9889,-2.0934,1.7928;-2.2765,-2.1613,-.7822;-2.1133,-1.4944,1.4908;-4.1963,1.8344,-.8945;-.8927,-2.2696,-.8697;-.7346,-1.5874,1.4272;-.1273,-1.9749,.2443;-2.9872,2.3807,-.1744;-1.7866,1.6792,-.1914;-3.0486,3.6094,.4738;-.6702,2.1948,.4504;-1.9229,4.1212,1.1037;-.7273,3.4183,1.1084;2.0308,-1.9887,-.7745;1.6924,1.9784,.4535;2.0406,2.9978,-.4251;2.6236,1.4562,1.3378;3.3338,3.4985,-.4026;3.9175,1.9584,1.3411;4.2767,2.9841,.4786;-5.793,.1021,.5249;-4.2051,.4275,1.2264;-6.2467,-2.16,-.5511;-4.9059,-1.9428,-1.6604;-4.9772,-3.3757,-.6387;-4.6089,-1.5428,2.6541;-4.7466,-3.1472,1.9372;-6.0763,-1.9997,1.8088;-2.8447,-2.3936,-1.672;-2.5523,-1.1778,2.4276;-4.1381,2.1031,-1.9532;-5.1045,2.3101,-.5007;-.4675,-2.5892,-1.81;-.1325,-1.3563,2.2967;-1.7075,.7246,-.698;-3.9791,4.164,.4942;-1.9773,5.0741,1.6145;.1357,3.8202,1.6238;1.3162,3.3966,-1.1245;2.3399,.6592,2.0134;3.6056,4.2931,-1.0856;4.6444,1.5453,2.0284;5.2846,3.3779,.4877; 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" 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:3.8682,-1.8487,-.1956;1.7271,-.9378,-1.5415;1.9292,-3.0753,-1.5544;-4.2865,.4347,-.848;1.2588,-2.069,.3132;.448,1.4121,.4423;-4.4311,-1.5792,.4617;-4.7151,-.0748,.3934;-2.9212,-1.7759,.3876;-5.1703,-2.3014,-.6662;-4.9889,-2.0934,1.7928;-2.2765,-2.1613,-.7822;-2.1133,-1.4944,1.4908;-4.1963,1.8344,-.8945;-.8927,-2.2696,-.8697;-.7346,-1.5874,1.4272;-.1273,-1.9749,.2443;-2.9872,2.3807,-.1744;-1.7866,1.6792,-.1914;-3.0486,3.6094,.4738;-.6702,2.1948,.4505;-1.9229,4.1212,1.1037;-.7273,3.4183,1.1084;2.0308,-1.9887,-.7745;1.6924,1.9784,.4535;2.0406,2.9978,-.4251;2.6236,1.4562,1.3378;3.3338,3.4985,-.4026;3.9175,1.9584,1.3411;4.2767,2.9841,.4786;-5.793,.1021,.5249;-4.2051,.4275,1.2264;-6.2467,-2.16,-.5511;-4.9059,-1.9428,-1.6604;-4.9772,-3.3757,-.6387;-4.6089,-1.5428,2.6541;-4.7466,-3.1472,1.9372;-6.0763,-1.9997,1.8088;-2.8447,-2.3936,-1.672;-2.5523,-1.1778,2.4276;-4.1381,2.1031,-1.9532;-5.1045,2.3101,-.5007;-.4675,-2.5892,-1.81;-.1325,-1.3563,2.2967;-1.7075,.7246,-.698;-3.9791,4.164,.4942;-1.9773,5.0741,1.6145;.1357,3.8202,1.6238;1.3162,3.3966,-1.1245;2.3399,.6592,2.0134;3.6056,4.2931,-1.0856;4.6444,1.5453,2.0284;5.2846,3.3779,.4877; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br F O C H 3.0600 1.7300 1.6280 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 2982 GEPOL Volume 3258.8425 GEPOL Surface-area 1660.3549 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.8s) Overall time for CPCM initialization 0.9s -3928.11293600 3608.44463012 -7536.55756612 -12615.21945142 5078.66188531 -0.02240265 -7846.90378280 3918.79084681 2.00237882 121.999968363236 121.999968363236 243.999936726473 -198.382755403270 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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156.4596 156.6023 156.7256 156.9445 157.1079 157.3953 157.5792 158.0690 158.2303 158.3249 159.2116 159.4555 159.7131 159.9852 160.1288 160.3816 160.8729 161.6246 161.7063 162.5243 162.9364 163.0380 164.1410 165.0813 165.7946 165.8789 166.4113 167.2553 168.9525 170.6414 171.6015 172.6543 172.7780 173.3527 174.3326 174.9138 175.9997 176.9783 177.7326 178.5529 181.1574 183.9001 185.5972 186.4527 186.5683 188.0111 188.4448 188.6479 188.7228 188.8560 188.9683 189.1398 190.2184 190.6594 191.5342 191.9824 192.2475 192.6157 193.5545 195.2125 196.1911 196.4677 199.3289 199.6705 201.7797 203.0222 204.0927 204.5298 204.9810 206.1868 207.2577 207.4233 207.7400 210.3910 228.5234 230.0845 232.3218 232.8601 239.6755 242.6017 244.1133 245.7292 247.5104 248.3099 619.4469 620.5702 622.3543 624.8798 628.6979 631.9091 632.2633 633.7242 634.1397 634.4820 634.9318 635.4927 636.0176 636.7206 637.0695 637.5570 639.1695 640.8872 642.2988 648.5720 651.1222 657.2479 657.6114 658.2843 1211.2829 1211.8401 1216.9353 1557.1951 1563.5920 -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 -0.040418 -0.160881 -0.161084 -0.367715 -0.272342 -0.311320 0.397421 -0.109399 -0.014287 -0.358382 -0.338814 -0.269270 -0.199536 0.062465 -0.125940 -0.227826 0.235949 0.042427 -0.317324 -0.213948 0.308241 -0.128887 -0.228425 0.435749 0.295854 -0.201834 -0.273204 -0.142338 -0.107023 -0.176797 0.105999 0.112406 0.102075 0.094182 0.115764 0.100601 0.111555 0.102350 0.138945 0.140272 0.104939 0.096958 0.134173 0.147154 0.144133 0.138680 0.157307 0.153121 0.156990 0.142990 0.157838 0.153421 0.157036 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 35.0404 9.1609 9.1611 8.3677 8.2723 8.3113 5.6026 6.1094 6.0143 6.3584 6.3388 6.2693 6.1995 5.9375 6.1259 6.2278 5.7641 5.9576 6.3173 6.2139 5.6918 6.1289 6.2284 5.5643 5.7041 6.2018 6.2732 6.1423 6.1070 6.1768 0.8940 0.8876 0.8979 0.9058 0.8842 0.8994 0.8884 0.8976 0.8611 0.8597 0.8951 0.9030 0.8658 0.8528 0.8559 0.8613 0.8427 0.8469 0.8430 0.8570 0.8422 0.8466 0.8430 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 -0.0404 -0.1609 -0.1611 -0.3677 -0.2723 -0.3113 0.3974 -0.1094 -0.0143 -0.3584 -0.3388 -0.2693 -0.1995 0.0625 -0.1259 -0.2278 0.2359 0.0424 -0.3173 -0.2139 0.3082 -0.1289 -0.2284 0.4357 0.2959 -0.2018 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27 29 27 50 28 29 28 51 29 52 -0.033004761 -3928.145940758741 -83.65126 82.36698 -1.28427 31.41656 -30.42329 0.99327 12.95268 -12.20327 0.74941 1.78817 4.54517