Orca 5.0.2 RELEASE 1 2 3 4 5 6 11s6p2d1f 5s2p1d 11s6p2d1f 11s6p2d1f 11s6p2d1f 17s13p8d1f 5s3p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f 5s3p2d1f 6s5p4d1f 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 C C C C C C H H H H H C O N C C C C C H C H H F C O N H C C C C C C H H Br C F F F C F C F F F C F F F C H H H 1 1 1 1 1 1 2 2 2 2 2 1 3 4 1 1 1 1 1 2 1 2 2 5 1 3 4 2 1 1 1 1 1 1 2 2 6 1 5 5 5 1 5 1 5 5 5 1 5 5 5 1 2 2 2 649.1661351999998 AuxInfo=1/0/N:52,2,1,3,19,6,4,21,17,32,33,5,34,18,30,31,15,16,29,25,12,42,38,44,48,37,24,43,39,40,41,45,46,47,49,50,51,27,14,26,13/E:(3,4)(6,7)(24,25)(29,30,31)(32,33,34,35,36,37)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,40.1,41.1/rA:55nC3C3C3C3C3C3HHHHHC3O1NC3C3C3C3C3HC3HHFC3O1NHC3C3C3C3C3C3HHBrCFFFCFCFFFCFFFCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s6;s5;s12;s12;s14;s15;s15;s16;s17;s17;s18s19;s19;s21;s16;s18;s25;s25;s27;s27;s29;s29;s30;s31;s32s33;s32;s33;s31;s30;s38;s38;s38;s34;s42;s42;s44;s44;s44;s42;s48;s48;s48;s14;s52;s52;s52;/rC:-.6633,-4.4746,3.4944;.6745,-4.1197,3.3882;1.373,-4.3956,2.2202;.7318,-5.01,1.156;-.6204,-5.3308,1.2448;-1.3127,-5.0739,2.4256;-1.2056,-4.284,4.4109;1.1757,-3.6418,4.2198;2.4198,-4.1356,2.1382;1.281,-5.2215,.2475;-2.3535,-5.3515,2.5271;-1.2627,-6.0017,.077;-.7175,-6.9463,-.4779;-2.4725,-5.5452,-.3361;-2.9824,-4.2981,.0846;-2.2583,-3.1341,-.1352;-4.2157,-4.2017,.7119;-2.678,-1.8924,.3247;-4.6865,-2.9719,1.1397;-4.7936,-5.1012,.881;-3.9193,-1.8359,.9604;-5.6451,-2.903,1.6341;-4.2832,-.8858,1.3245;-1.1081,-3.2496,-.8108;-1.9279,-.607,.1961;-2.4803,.4554,.4211;-.6156,-.6534,-.1458;-.1269,-1.533,-.221;.1335,.5353,-.2116;1.0333,.8765,.7985;-.0041,1.405,-1.2891;1.7633,2.0518,.7319;.7114,2.5896,-1.3587;1.6024,2.9141,-.3449;2.4515,2.2971,1.5257;.5631,3.2343,-2.2122;-1.1543,.9667,-2.7036;1.2236,-.0554,1.9667;.078,-.3099,2.6056;1.7189,-1.2345,1.5689;2.0698,.438,2.8703;2.3861,4.2139,-.355;3.3417,4.1798,.628;3.1878,4.4323,-1.6601;2.3993,4.7012,-2.6965;3.8861,3.3374,-1.9398;4.042,5.4389,-1.528;1.4667,5.4016,.0129;.9315,5.1785,1.208;2.1322,6.5498,.0723;.4794,5.5411,-.8651;-3.1542,-6.2481,-1.417;-4.1549,-5.8419,-1.5281;-2.6298,-6.1286,-2.3655;-3.2409,-7.309,-1.1925; 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 2172 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 328 Dim 1484 ENuc 5941.1551170599 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 1 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 3.846e-06 Time for diagonalization 0.603 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.584 sec Total time needed 1.200 sec 6 6 6 6 6 6 1 1 1 1 1 6 8 7 6 6 6 6 6 1 6 1 1 9 6 8 7 1 6 6 6 6 6 6 1 1 35 6 9 9 9 6 9 6 9 9 9 6 9 9 9 6 1 1 1 649.1661351999998 AuxInfo=1/0/N:52,2,1,3,19,6,4,21,17,32,33,5,34,18,30,31,15,16,29,25,12,42,38,44,48,37,24,43,39,40,41,45,46,47,49,50,51,27,14,26,13/E:(3,4)(6,7)(24,25)(29,30,31)(32,33,34,35,36,37)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,40.1,41.1/rA:55nC3C3C3C3C3C3HHHHHC3O1NC3C3C3C3C3HC3HHFC3O1NHC3C3C3C3C3C3HHBrCFFFCFCFFFCFFFCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s6;s5;s12;s12;s14;s15;s15;s16;s17;s17;s18s19;s19;s21;s16;s18;s25;s25;s27;s27;s29;s29;s30;s31;s32s33;s32;s33;s31;s30;s38;s38;s38;s34;s42;s42;s44;s44;s44;s42;s48;s48;s48;s14;s52;s52;s52;/rC:-.6633,-4.4746,3.4944;.6745,-4.1197,3.3882;1.373,-4.3956,2.2202;.7318,-5.01,1.156;-.6204,-5.3308,1.2448;-1.3127,-5.0739,2.4256;-1.2056,-4.284,4.4109;1.1757,-3.6418,4.2198;2.4198,-4.1356,2.1382;1.281,-5.2215,.2475;-2.3535,-5.3515,2.5271;-1.2627,-6.0017,.077;-.7175,-6.9463,-.4779;-2.4725,-5.5452,-.3361;-2.9824,-4.2981,.0846;-2.2583,-3.1341,-.1352;-4.2157,-4.2017,.7119;-2.678,-1.8924,.3247;-4.6865,-2.9719,1.1397;-4.7936,-5.1012,.881;-3.9193,-1.8359,.9604;-5.6451,-2.903,1.6341;-4.2832,-.8858,1.3245;-1.1081,-3.2496,-.8108;-1.9279,-.607,.1961;-2.4803,.4554,.4211;-.6156,-.6534,-.1458;-.1269,-1.533,-.221;.1335,.5353,-.2116;1.0333,.8765,.7985;-.0041,1.405,-1.2891;1.7633,2.0518,.7319;.7114,2.5896,-1.3587;1.6024,2.9141,-.3449;2.4515,2.2971,1.5257;.5631,3.2343,-2.2122;-1.1543,.9667,-2.7036;1.2236,-.0554,1.9667;.078,-.3099,2.6056;1.7189,-1.2345,1.5689;2.0698,.438,2.8703;2.3861,4.2139,-.355;3.3417,4.1798,.628;3.1878,4.4323,-1.6601;2.3993,4.7012,-2.6965;3.8861,3.3374,-1.9398;4.042,5.4389,-1.528;1.4667,5.4016,.0129;.9315,5.1785,1.208;2.1322,6.5498,.0723;.4794,5.5411,-.8651;-3.1542,-6.2481,-1.417;-4.1549,-5.8419,-1.5281;-2.6298,-6.1286,-2.3655;-3.2409,-7.309,-1.1925; 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" 649.1661351999998 AuxInfo=1/0/N:52,2,1,3,19,6,4,21,17,32,33,5,34,18,30,31,15,16,29,25,12,42,38,44,48,37,24,43,39,40,41,45,46,47,49,50,51,27,14,26,13/E:(3,4)(6,7)(24,25)(29,30,31)(32,33,34,35,36,37)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,40.1,41.1/rA:55nC3C3C3C3C3C3HHHHHC3O1NC3C3C3C3C3HC3HHFC3O1NHC3C3C3C3C3C3HHBrCFFFCFCFFFCFFFCHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s4;s6;s5;s12;s12;s14;s15;s15;s16;s17;s17;s18s19;s19;s21;s16;s18;s25;s25;s27;s27;s29;s29;s30;s31;s32s33;s32;s33;s31;s30;s38;s38;s38;s34;s42;s42;s44;s44;s44;s42;s48;s48;s48;s14;s52;s52;s52;/rC:-.6633,-4.4746,3.4944;.6745,-4.1197,3.3882;1.373,-4.3956,2.2202;.7318,-5.01,1.156;-.6204,-5.3308,1.2448;-1.3127,-5.0739,2.4256;-1.2056,-4.284,4.4109;1.1757,-3.6418,4.2198;2.4198,-4.1356,2.1382;1.281,-5.2215,.2475;-2.3535,-5.3515,2.5271;-1.2627,-6.0017,.077;-.7175,-6.9463,-.4779;-2.4725,-5.5452,-.3361;-2.9824,-4.2981,.0846;-2.2583,-3.1341,-.1352;-4.2157,-4.2017,.7119;-2.678,-1.8924,.3247;-4.6865,-2.9719,1.1397;-4.7936,-5.1012,.881;-3.9193,-1.8359,.9604;-5.6451,-2.903,1.6341;-4.2832,-.8858,1.3245;-1.1081,-3.2496,-.8108;-1.9279,-.607,.1961;-2.4803,.4554,.4211;-.6156,-.6534,-.1458;-.1269,-1.533,-.221;.1335,.5353,-.2116;1.0333,.8765,.7985;-.0041,1.405,-1.2891;1.7633,2.0518,.7319;.7114,2.5896,-1.3587;1.6024,2.9141,-.3449;2.4515,2.2971,1.5257;.5631,3.2343,-2.2122;-1.1543,.9667,-2.7036;1.2236,-.0554,1.9667;.078,-.3099,2.6056;1.7189,-1.2345,1.5689;2.0698,.438,2.8703;2.3861,4.2139,-.355;3.3417,4.1798,.628;3.1878,4.4323,-1.6601;2.3993,4.7012,-2.6965;3.8861,3.3374,-1.9398;4.042,5.4389,-1.528;1.4667,5.4016,.0129;.9315,5.1785,1.208;2.1322,6.5498,.0723;.4794,5.5411,-.8651;-3.1542,-6.2481,-1.417;-4.1549,-5.8419,-1.5281;-2.6298,-6.1286,-2.3655;-3.2409,-7.309,-1.1925; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM C H O N F Br 1.8500 1.2000 1.5200 1.8900 1.7300 3.0600 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 2961 GEPOL Volume 3886.5441 GEPOL Surface-area 1939.8192 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -4893.89909115 5941.15511706 -10835.05420821 -18613.24080380 7778.18659559 -0.04656612 -9775.81652312 4881.91743197 2.00245429 164.000267571139 164.000267571139 328.000535142278 -271.442583987162 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 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310 1311 1312 1313 1314 1315 1316 1317 1318 1319 1320 1321 1322 1323 1324 1325 1326 1327 1328 1329 1330 1331 1332 1333 1334 1335 1336 1337 1338 1339 1340 1341 1342 1343 1344 1345 1346 1347 1348 1349 1350 1351 1352 1353 1354 1355 1356 1357 1358 1359 1360 1361 1362 1363 1364 1365 1366 1367 1368 1369 1370 1371 1372 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