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:-3.2663,-.1086,.9423;-2.3333,1.2068,-2.4611;-2.3931,.0158,-.5058;2.4433,-.6646,.6647;1.2508,-1.0956,-.1809;3.686,-1.5085,.406;.0047,-.2586,.0793;4.8692,-1.1809,1.3146;-1.1927,-.7739,-.7069;5.3831,.2552,1.2355;5.8486,.671,-.1525;-2.8599,.964,-1.3822;-4.0439,1.5846,-.8045;-4.35,1.1095,.4121;2.1759,-.7292,1.7255;2.6572,.391,.4696;1.0296,-2.1497,.0183;1.5148,-1.0349,-1.242;3.9794,-1.4115,-.6444;3.4312,-2.5644,.5436;.1905,.785,-.1899;-.2253,-.271,1.1497;5.692,-1.8632,1.0769;4.5899,-1.3984,2.3507;-1.4076,-1.8124,-.4447;-.9853,-.7572,-1.777;4.6139,.95,1.5851;6.2155,.3615,1.937;6.2697,1.6778,-.141;6.6212,-.0018,-.5317;5.0326,.6741,-.8773;-4.5996,2.3531,-1.3203;-5.1704,1.4039,1.0505; 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 967.8486826723 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 3.721e-05 Time for diagonalization 0.165 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.108 sec Total time needed 0.275 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:-3.2663,-.1086,.9423;-2.3333,1.2068,-2.4611;-2.3931,.0158,-.5058;2.4433,-.6646,.6647;1.2508,-1.0956,-.1809;3.686,-1.5085,.406;.0047,-.2586,.0793;4.8692,-1.1809,1.3146;-1.1927,-.7739,-.7069;5.3831,.2552,1.2355;5.8486,.671,-.1525;-2.8599,.964,-1.3822;-4.0439,1.5846,-.8045;-4.35,1.1095,.4121;2.1759,-.7292,1.7255;2.6572,.391,.4696;1.0296,-2.1497,.0183;1.5148,-1.0349,-1.242;3.9794,-1.4115,-.6444;3.4312,-2.5644,.5436;.1905,.785,-.1899;-.2253,-.271,1.1497;5.692,-1.8632,1.0769;4.5899,-1.3984,2.3507;-1.4076,-1.8124,-.4447;-.9853,-.7572,-1.777;4.6139,.95,1.5851;6.2155,.3615,1.937;6.2697,1.6778,-.141;6.6212,-.0018,-.5317;5.0326,.6741,-.8773;-4.5996,2.3531,-1.3203;-5.1704,1.4039,1.0505; 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:-3.2663,-.1086,.9423;-2.3333,1.2068,-2.4611;-2.3931,.0158,-.5058;2.4433,-.6646,.6647;1.2508,-1.0956,-.1809;3.686,-1.5085,.406;.0047,-.2586,.0793;4.8692,-1.1809,1.3146;-1.1927,-.7739,-.7069;5.3831,.2552,1.2355;5.8486,.671,-.1525;-2.8599,.964,-1.3822;-4.0439,1.5846,-.8045;-4.35,1.1095,.4121;2.1759,-.7292,1.7255;2.6572,.391,.4696;1.0296,-2.1497,.0183;1.5148,-1.0349,-1.242;3.9794,-1.4115,-.6444;3.4312,-2.5644,.5436;.1905,.785,-.1899;-.2253,-.271,1.1497;5.692,-1.8632,1.0769;4.5899,-1.3984,2.3507;-1.4076,-1.8124,-.4447;-.9853,-.7572,-1.777;4.6139,.95,1.5851;6.2155,.3615,1.937;6.2697,1.6778,-.141;6.6212,-.0018,-.5317;5.0326,.6741,-.8773;-4.5996,2.3531,-1.3203;-5.1704,1.4039,1.0505; 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 1744.5019 GEPOL Surface-area 960.4115 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.4s -958.86507748 967.84868267 -1926.71376015 -3230.03807741 1303.32431726 -0.02070917 -1914.36667280 955.50159532 2.00352012 58.000045931959 58.000045931959 116.000091863918 -75.342052990590 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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107.6824 108.1132 108.1581 108.3138 108.4650 108.6714 108.9062 109.1232 109.4847 109.5242 109.7381 110.0004 110.3074 110.4600 110.6857 110.8597 111.2206 111.5234 111.5866 111.7263 112.5512 112.6463 112.7710 112.9955 113.0552 113.2376 113.4899 113.7292 113.8975 114.2244 114.3677 114.5804 114.8730 114.9584 115.0574 115.2919 115.4588 115.6709 115.8986 116.1960 116.3081 116.5094 116.8122 117.2880 117.6001 117.7468 118.3258 118.5254 118.6523 118.9000 119.1388 119.3120 119.4456 119.9494 120.1826 120.3100 120.6410 120.7144 120.8331 121.2452 121.4678 121.5184 121.7697 121.8533 122.3974 122.4582 122.8558 123.0206 123.2276 123.3428 123.7157 123.8557 124.2487 124.4402 125.0453 125.8895 126.2606 126.4889 127.2336 127.3341 127.6525 127.6777 128.5046 128.9059 129.0672 129.5441 129.9175 129.9922 130.3222 130.7033 130.8036 131.1462 131.4007 132.0009 132.3220 132.4396 132.9663 133.3516 133.9305 134.4382 134.8711 135.3988 135.6670 135.9413 136.1468 136.3273 136.7782 136.9989 137.3129 137.5137 137.9694 138.1756 138.5974 138.7613 138.9225 139.4242 139.5450 139.9797 140.3548 140.7585 141.0729 141.1693 141.4336 141.7194 142.2510 142.6197 142.9860 143.8572 144.5658 145.1438 145.6952 145.7790 145.9886 146.3799 146.9036 147.2008 147.4942 148.0986 148.8046 148.8701 149.0154 149.4941 149.7221 150.1893 150.2854 150.4348 151.1573 151.4662 151.7681 152.1448 152.4487 152.8338 152.9217 153.3780 153.4003 153.7370 153.9683 154.2373 154.2805 154.6218 154.8350 154.9868 155.3724 155.8440 156.3047 156.8156 157.4176 157.7470 158.1105 158.6207 158.8276 159.2462 159.4810 159.6687 160.0282 160.2906 160.5478 160.6714 161.4788 161.8889 162.2731 164.5132 167.3526 170.8901 176.9400 177.1370 182.4887 186.1341 186.5203 188.6596 189.0353 189.5255 193.5393 195.6550 197.8372 206.8796 244.2436 259.5851 260.4714 552.0025 617.6943 635.9559 636.8892 638.5031 639.8255 640.3146 641.2683 642.3221 642.7661 643.1291 647.0459 895.8467 1199.0043 -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 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 0.115053 -0.550726 -0.075975 -0.121329 -0.139657 -0.129385 -0.074197 -0.152661 -0.085834 -0.119139 -0.274573 0.318661 -0.270980 -0.069417 0.065904 0.062559 0.063323 0.071647 0.068589 0.074413 0.076778 0.062401 0.075774 0.069823 0.122057 0.097865 0.061515 0.072516 0.092887 0.082645 0.077488 0.159642 0.172333 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 15.8849 8.5507 7.0760 6.1213 6.1397 6.1294 6.0742 6.1527 6.0858 6.1191 6.2746 5.6813 6.2710 6.0694 0.9341 0.9374 0.9367 0.9284 0.9314 0.9256 0.9232 0.9376 0.9242 0.9302 0.8779 0.9021 0.9385 0.9275 0.9071 0.9174 0.9225 0.8404 0.8277 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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