Orca 4.2.1 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O O N N N N 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 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 Number of auxiliary basis functions 1227 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 903 ENuc 1699.3755143486 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 6.402e-06 Time for diagonalization 0.271 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.207 sec Total time needed 0.481 sec 8 8 8 7 7 7 7 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 1 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "1-OCTANOL" 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM O N C H 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! ( 0.2s) GEPOL surface points 1577 GEPOL Volume 2024.7117 GEPOL Surface-area 1102.5477 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.4s -989.20856384 1699.37551435 -2688.58407819 -4721.55589780 2032.97181961 -0.02495625 -1974.24380687 985.03524303 2.00423672 76.999995529339 76.999995529339 153.999991058679 -94.233752532322 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 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81.4560 81.7222 81.8225 82.0479 82.0874 82.4478 82.5986 82.8311 83.1084 83.3555 83.4821 83.7801 83.8465 84.0912 84.3191 84.3899 84.4820 84.7717 84.9130 85.0569 85.1503 85.3012 85.5249 85.7664 85.8364 86.1158 86.2322 86.5476 86.6735 86.7835 86.9934 87.0764 87.2540 87.3768 87.5000 87.6708 87.8614 87.9771 88.0909 88.2595 88.3276 88.4253 88.5476 88.6603 88.8884 89.0291 89.2405 89.5979 89.7041 89.8238 90.0850 90.1116 90.1951 90.2397 90.4744 90.5380 90.6518 90.8799 91.0583 91.3301 91.6207 91.8036 92.2421 92.3540 92.4606 92.5232 92.6732 92.7746 92.8600 93.0759 93.2091 93.4756 93.6148 93.6931 93.8626 93.9265 94.0391 94.1507 94.3022 94.4832 94.6179 94.8717 95.0304 95.2395 95.4190 95.6239 95.9124 96.4089 96.5797 96.8571 97.0094 97.4581 97.4849 97.6925 97.8826 98.0488 98.2443 98.4991 98.5653 98.7759 98.8649 99.2874 99.4102 99.6031 99.7003 99.7867 100.0299 100.1630 100.5883 101.2180 101.2869 101.4225 101.6646 101.7613 102.1146 102.2087 102.2950 102.4988 102.5903 102.6522 102.8793 103.2609 103.5030 103.8122 103.9858 104.2033 104.5421 104.7708 105.2307 105.3848 105.4365 105.6574 105.9838 106.1416 106.4941 106.5904 106.6863 106.7076 106.9708 107.1996 107.2610 107.4579 107.5525 107.5917 107.7962 108.1206 108.3270 108.6164 108.8003 108.8989 109.3008 109.3911 109.6930 109.8645 110.0594 110.4114 110.6010 110.8230 111.0246 111.3406 111.4516 111.5538 111.8600 112.0322 112.0960 112.2127 112.3059 112.6712 112.9776 113.3149 113.5986 113.8834 114.0225 114.1103 114.1637 114.2124 114.6008 114.7802 115.0554 115.2159 115.3287 115.4167 115.6919 115.7661 116.0347 116.3998 116.6399 116.6963 116.7729 117.1025 117.2151 117.4192 117.4702 118.0488 118.3344 118.6076 118.8446 119.0347 119.3715 119.4849 119.6892 119.7667 119.9825 120.2986 120.4487 120.8898 121.0364 121.1056 121.2496 121.3008 121.6216 121.6968 122.3848 122.4885 122.8625 122.9132 123.2232 123.6036 124.0237 124.2377 125.0197 125.0989 125.4098 125.5274 125.6428 126.0636 126.2021 127.1624 127.5399 127.7879 128.0544 128.5050 128.8709 129.0594 129.1606 129.2586 129.8639 130.2327 130.3014 130.6582 130.6967 130.8774 131.0605 131.1693 131.5945 131.7358 131.9273 132.3609 132.7203 132.8015 133.1033 133.5135 133.7146 133.9837 134.2090 134.4957 134.8791 135.0097 135.6876 135.9649 136.0452 136.2873 136.4786 136.5562 136.8185 137.1883 137.3034 137.7256 137.8509 138.0792 138.3980 138.6150 138.8724 139.2617 139.4291 140.1396 140.2227 140.6295 140.8944 141.1226 141.2924 141.5161 141.7764 142.2466 142.5075 142.7246 142.7977 143.1336 143.6826 143.8530 144.1237 144.3380 144.4895 144.8892 145.3589 145.5912 145.8918 146.1218 146.3732 146.4782 146.5716 147.0368 147.0707 147.3915 147.7727 147.8613 148.4849 148.6747 148.8163 148.9719 149.0733 149.3358 149.5833 149.6634 149.8049 150.4528 150.9915 151.3159 151.4472 151.6014 152.1842 152.4436 152.7262 152.9079 153.3160 153.6556 153.8435 153.9589 154.1053 154.2730 154.3977 154.7873 154.8718 155.1867 155.3163 155.6193 155.7607 156.2944 156.6053 156.7284 157.3958 157.7752 157.8762 158.6255 158.9521 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