Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S O N 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 2 3 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 5 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-.67,1.0623,.6576;-3.3067,-.275,-1.6671;-1.6688,-.0843,-.0845;1.5758,-2.0235,.3634;.7406,-1.8068,-.8951;3.0108,-1.5125,.2337;-.7067,-2.2733,-.7761;3.1519,.0094,.2471;-1.5577,-1.5004,.2246;2.9397,.6375,1.6202;2.9857,2.1576,1.5845;-2.5247,.4214,-1.0312;-2.331,1.8619,-1.1084;-1.3819,2.3122,-.2731;1.5955,-3.0949,.5861;1.0981,-1.5559,1.2306;1.2074,-2.354,-1.7196;.7632,-.7551,-1.1954;3.4406,-1.9091,-.6918;3.6175,-1.9285,1.0444;-.7335,-3.3256,-.4777;-1.1889,-2.2227,-1.7552;2.456,.4586,-.4692;4.152,.2783,-.107;-1.1684,-1.5994,1.2387;-2.568,-1.91,.2472;1.982,.3182,2.0402;3.7054,.2647,2.3078;3.9434,2.5199,1.2045;2.2066,2.5645,.935;2.8425,2.589,2.5766;-2.9039,2.4839,-1.7797;-1.0455,3.3303,-.1379; 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 897 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 116 Dim 711 ENuc 1060.9180011033 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 5.786e-05 Time for diagonalization 0.168 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.124 sec Total time needed 0.294 sec 16 8 7 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 1 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-.67,1.0623,.6576;-3.3067,-.275,-1.6671;-1.6688,-.0843,-.0845;1.5758,-2.0235,.3635;.7406,-1.8068,-.8951;3.0108,-1.5125,.2337;-.7067,-2.2733,-.7761;3.1519,.0094,.2471;-1.5577,-1.5004,.2246;2.9397,.6375,1.6202;2.9857,2.1576,1.5845;-2.5247,.4214,-1.0312;-2.331,1.8619,-1.1084;-1.3819,2.3122,-.2731;1.5955,-3.0949,.5861;1.0981,-1.5559,1.2306;1.2074,-2.354,-1.7196;.7632,-.7551,-1.1954;3.4406,-1.9091,-.6918;3.6175,-1.9285,1.0444;-.7335,-3.3256,-.4777;-1.1889,-2.2227,-1.7552;2.456,.4586,-.4692;4.152,.2783,-.107;-1.1684,-1.5994,1.2387;-2.568,-1.91,.2472;1.982,.3182,2.0402;3.7054,.2647,2.3078;3.9434,2.5199,1.2045;2.2066,2.5645,.935;2.8425,2.589,2.5766;-2.9039,2.4839,-1.7797;-1.0455,3.3303,-.1379; 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" 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-.67,1.0623,.6576;-3.3067,-.275,-1.6671;-1.6688,-.0843,-.0845;1.5758,-2.0235,.3634;.7406,-1.8068,-.8951;3.0108,-1.5125,.2337;-.7067,-2.2733,-.7761;3.1519,.0094,.2471;-1.5577,-1.5004,.2246;2.9397,.6375,1.6202;2.9857,2.1576,1.5845;-2.5247,.4214,-1.0312;-2.331,1.8619,-1.1084;-1.3819,2.3122,-.2731;1.5955,-3.0949,.5861;1.0981,-1.5559,1.2306;1.2074,-2.354,-1.7196;.7632,-.7551,-1.1954;3.4406,-1.9091,-.6918;3.6175,-1.9285,1.0444;-.7335,-3.3256,-.4777;-1.1889,-2.2227,-1.7552;2.456,.4586,-.4692;4.152,.2783,-.107;-1.1684,-1.5994,1.2387;-2.568,-1.91,.2472;1.982,.3182,2.0402;3.7054,.2647,2.3078;3.9434,2.5199,1.2045;2.2066,2.5645,.935;2.8425,2.589,2.5766;-2.9039,2.4839,-1.7797;-1.0455,3.3303,-.1379; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM S O N C H 2.4900 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! ( 0.3s) GEPOL surface points 1162 GEPOL Volume 1714.4887 GEPOL Surface-area 866.1105 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.4s -958.86201581 1060.91800110 -2019.78001692 -3415.95593085 1396.17591393 -0.02050416 -1914.36964361 955.50762780 2.00351058 58.000141696747 58.000141696747 116.000283393494 -75.347041696710 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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107.7193 108.0692 108.2848 108.4082 108.6570 108.7790 108.9623 109.1263 109.4111 109.6310 109.8197 110.1117 110.4383 110.6514 111.2198 111.3195 111.6287 111.7442 111.9458 112.1405 112.4358 112.5369 112.7022 112.9292 113.1116 113.4361 113.7402 113.9460 114.0068 114.3553 114.5743 114.8479 114.9947 115.2165 115.5056 115.5817 115.8000 116.0304 116.1090 116.3720 116.8506 116.9032 117.1806 117.2572 117.4186 117.8916 118.1293 118.3441 118.6747 118.8805 119.0523 119.3853 119.6125 119.7323 120.1363 120.3553 120.4655 120.9302 121.0733 121.5598 121.8172 122.0376 122.2012 122.4025 122.7332 122.8327 122.9577 123.1770 123.5379 123.6659 123.8789 123.9387 124.5193 124.8569 125.9464 126.2794 126.6752 126.8638 127.3335 127.6927 128.3619 128.5837 128.9773 129.5755 129.7602 129.9382 130.1735 130.4805 130.4983 130.8865 131.4911 131.5433 131.7022 132.2789 132.6870 132.9300 133.0788 133.7195 134.0956 134.3196 134.9469 135.3534 135.3808 135.7303 135.8582 136.3964 136.6179 136.8187 137.2984 137.3310 137.9361 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27 28 29 30 31 32 S O N 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 0.094158 -0.549955 -0.040319 -0.131875 -0.166285 -0.131052 -0.104209 -0.127111 -0.127896 -0.131327 -0.262495 0.324766 -0.274714 -0.051797 0.082235 0.056421 0.083215 0.075324 0.072722 0.074562 0.076379 0.086700 0.054940 0.082547 0.122760 0.111630 0.061333 0.070986 0.085284 0.059121 0.093804 0.158230 0.171915 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 S O N 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 15.9058 8.5500 7.0403 6.1319 6.1663 6.1311 6.1042 6.1271 6.1279 6.1313 6.2625 5.6752 6.2747 6.0518 0.9178 0.9436 0.9168 0.9247 0.9273 0.9254 0.9236 0.9133 0.9451 0.9175 0.8772 0.8884 0.9387 0.9290 0.9147 0.9409 0.9062 0.8418 0.8281 16.0000 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 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 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