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:-2.8371,.1173,.8694;-.512,.7095,-2.0361;-1.8589,-.2747,-.4597;1.5289,-1.7817,-.4355;.4902,-1.7857,.6807;2.8642,-1.1569,-.0384;-.8426,-2.4156,.2927;2.7901,.3362,.2657;-1.6173,-1.669,-.7877;4.1584,.9652,.4972;4.0849,2.4517,.8103;-1.2554,.7989,-1.0668;-1.6603,2.0125,-.3706;-2.4881,1.7811,.659;1.1436,-1.2486,-1.3089;1.7007,-2.8139,-.7589;.3167,-.7683,1.0437;.8916,-2.3386,1.5358;3.5763,-1.3139,-.8552;3.2778,-1.6872,.8269;-1.4696,-2.5139,1.1842;-.6853,-3.435,-.0717;2.1654,.5111,1.1475;2.288,.8477,-.5638;-2.5747,-2.1626,-.9681;-1.0822,-1.6725,-1.7359;4.6638,.4455,1.3178;4.7831,.8099,-.3883;3.5027,2.6402,1.7147;5.0772,2.8785,.9659;3.614,3.0072,-.0035;-1.3147,2.9895,-.6724;-2.9317,2.5052,1.3266; 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 1040.3040437898 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 4.639e-05 Time for diagonalization 0.164 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.110 sec Total time needed 0.277 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:-2.8371,.1173,.8694;-.512,.7095,-2.0361;-1.8589,-.2747,-.4597;1.5289,-1.7817,-.4355;.4902,-1.7857,.6807;2.8642,-1.1569,-.0384;-.8426,-2.4156,.2927;2.7901,.3362,.2657;-1.6173,-1.669,-.7877;4.1584,.9652,.4972;4.0849,2.4517,.8103;-1.2554,.7989,-1.0668;-1.6603,2.0125,-.3706;-2.4881,1.7811,.659;1.1436,-1.2486,-1.3089;1.7007,-2.8139,-.7589;.3167,-.7683,1.0437;.8916,-2.3386,1.5358;3.5763,-1.3139,-.8552;3.2778,-1.6872,.8269;-1.4696,-2.5139,1.1842;-.6853,-3.435,-.0717;2.1654,.5111,1.1475;2.288,.8477,-.5638;-2.5747,-2.1626,-.9681;-1.0822,-1.6725,-1.7359;4.6638,.4455,1.3178;4.7831,.8099,-.3883;3.5027,2.6402,1.7147;5.0772,2.8785,.9659;3.614,3.0072,-.0035;-1.3147,2.9895,-.6724;-2.9317,2.5052,1.3266; 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:-2.8371,.1173,.8694;-.512,.7095,-2.0361;-1.8589,-.2747,-.4597;1.5289,-1.7817,-.4355;.4902,-1.7857,.6807;2.8642,-1.1569,-.0384;-.8426,-2.4156,.2927;2.7901,.3362,.2657;-1.6173,-1.669,-.7877;4.1584,.9652,.4972;4.0849,2.4517,.8103;-1.2554,.7989,-1.0668;-1.6603,2.0125,-.3706;-2.4881,1.7811,.659;1.1436,-1.2486,-1.3089;1.7007,-2.8139,-.7589;.3167,-.7683,1.0437;.8916,-2.3386,1.5358;3.5763,-1.3139,-.8552;3.2778,-1.6872,.8269;-1.4696,-2.5139,1.1842;-.6853,-3.435,-.0717;2.1654,.5111,1.1475;2.288,.8477,-.5638;-2.5747,-2.1626,-.9681;-1.0822,-1.6725,-1.7359;4.6638,.4455,1.3178;4.7831,.8099,-.3883;3.5027,2.6402,1.7147;5.0772,2.8785,.9659;3.614,3.0072,-.0035;-1.3147,2.9895,-.6724;-2.9317,2.5052,1.3266; 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 1314 GEPOL Volume 1758.2914 GEPOL Surface-area 915.1653 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.5s -958.86425640 1040.30404379 -1999.16830019 -3375.46234456 1376.29404437 -0.01896190 -1914.37309427 955.50883787 2.00351166 57.999614665976 57.999614665976 115.999229331952 -75.344777449574 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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108.0029 108.1287 108.2517 108.4517 108.7520 109.0422 109.1311 109.3817 109.5625 109.8964 110.0308 110.1421 110.2915 110.5998 110.9786 111.1404 111.3343 111.5198 111.7826 112.1701 112.3396 112.4555 113.0103 113.2627 113.4250 113.6039 113.9055 113.9640 114.1994 114.3000 114.4628 114.5882 114.8012 114.9846 114.9932 115.2699 115.5755 115.8678 116.1787 116.3311 116.6231 116.9433 117.1667 117.4203 117.6029 117.7464 118.2383 118.3340 118.5188 118.6161 119.0549 119.1507 119.2372 119.5448 119.7590 120.1992 120.4584 120.8658 121.0362 121.2615 121.3359 121.6597 122.0603 122.1574 122.5297 122.7292 122.9131 123.1002 123.5515 123.6839 123.9580 124.3056 124.9310 125.4645 125.7672 126.1366 126.6965 126.8281 127.2815 127.5912 128.2410 128.3998 128.9029 129.1938 129.6817 129.7481 130.2687 130.5414 130.7150 130.8384 131.2773 131.4488 131.5908 131.8585 132.4933 133.1748 133.4106 133.7031 134.0777 134.6761 134.8025 135.2263 135.5633 136.0223 136.1358 136.4302 136.9683 137.1951 137.4328 137.8175 137.8896 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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 0.113321 -0.538616 -0.063833 -0.129061 -0.100313 -0.134773 -0.160557 -0.096860 -0.105494 -0.086931 -0.276938 0.300418 -0.262831 -0.062794 0.063179 0.076212 0.054044 0.083670 0.069448 0.060225 0.088539 0.080116 0.053274 0.050141 0.133498 0.108347 0.053568 0.055471 0.075430 0.090847 0.077880 0.158276 0.173099 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 15.8867 8.5386 7.0638 6.1291 6.1003 6.1348 6.1606 6.0969 6.1055 6.0869 6.2769 5.6996 6.2628 6.0628 0.9368 0.9238 0.9460 0.9163 0.9306 0.9398 0.9115 0.9199 0.9467 0.9499 0.8665 0.8917 0.9464 0.9445 0.9246 0.9092 0.9221 0.8417 0.8269 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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