Orca 5.0.3 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 S O 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 1 2 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 5 210.18819999999994 AuxInfo=1/0/N:13,15,11,10,12,8,9,6,5,7,14,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30nSOO1NC3CC3C3C3C3CC3CC3CHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s7;s8;s1;s9s10;s11;s2s3s4;s4;s6;s6;s8;s9;s11;s11;s10;s12;s13;s13;s13;s4;s15;s15;s15;/rC:-1.4448,2.4959,-.4629;1.0433,-.6932,.612;1.6583,-1.5779,-1.3719;3.1576,-.541,-.0033;-1.0949,-.2579,-.4006;-.6175,.9949,-1.076;-.269,-1.0535,.3865;-2.4266,-.6515,-.5329;-.739,-2.1955,1.0183;-2.9117,-1.7878,.0904;-.9201,2.4993,1.2731;-2.0659,-2.5621,.875;.5414,2.8394,1.4859;1.9512,-.9925,-.3531;4.3342,-.6931,-.8223;.4602,1.1311,-1.0116;-.8579,.96,-2.1405;-3.0932,-.0456,-1.1349;-.0645,-2.7848,1.627;-1.5566,3.2429,1.7567;-1.1738,1.5366,1.7222;-3.9499,-2.0677,-.0313;-2.4364,-3.4494,1.3712;.7752,3.8337,1.1051;.7768,2.8243,2.5522;1.206,2.1269,.9972;3.2578,-.081,.8886;5.0329,-1.4096,-.3883;4.8429,.2643,-.9281;4.0584,-1.0414,-1.8136; 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 902 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 120 Dim 686 ENuc 1130.1612585846 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 20 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 6.299e-06 Time for diagonalization 0.162 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.118 sec Total time needed 0.283 sec 16 8 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 1 210.18819999999994 AuxInfo=1/0/N:13,15,11,10,12,8,9,6,5,7,14,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30nSOO1NC3CC3C3C3C3CC3CC3CHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s7;s8;s1;s9s10;s11;s2s3s4;s4;s6;s6;s8;s9;s11;s11;s10;s12;s13;s13;s13;s4;s15;s15;s15;/rC:-1.4448,2.4959,-.4629;1.0433,-.6932,.612;1.6583,-1.5779,-1.3719;3.1576,-.541,-.0033;-1.0949,-.2579,-.4006;-.6175,.9949,-1.076;-.269,-1.0535,.3865;-2.4266,-.6515,-.5329;-.739,-2.1955,1.0183;-2.9117,-1.7878,.0904;-.9201,2.4993,1.2731;-2.0659,-2.5621,.875;.5414,2.8394,1.4859;1.9512,-.9925,-.3531;4.3342,-.6931,-.8223;.4602,1.1311,-1.0116;-.8579,.96,-2.1405;-3.0932,-.0456,-1.1349;-.0645,-2.7848,1.627;-1.5566,3.2429,1.7567;-1.1738,1.5366,1.7222;-3.9499,-2.0677,-.0313;-2.4364,-3.4494,1.3712;.7752,3.8337,1.1051;.7768,2.8243,2.5522;1.206,2.1269,.9972;3.2578,-.081,.8886;5.0329,-1.4096,-.3883;4.8429,.2643,-.9281;4.0584,-1.0414,-1.8136; 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 "1-OCTANOL" 210.18819999999994 AuxInfo=1/0/N:13,15,11,10,12,8,9,6,5,7,14,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30nSOO1NC3CC3C3C3C3CC3CC3CHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s7;s8;s1;s9s10;s11;s2s3s4;s4;s6;s6;s8;s9;s11;s11;s10;s12;s13;s13;s13;s4;s15;s15;s15;/rC:-1.4448,2.4959,-.4629;1.0433,-.6932,.612;1.6583,-1.5779,-1.3719;3.1576,-.541,-.0033;-1.0949,-.2579,-.4006;-.6175,.9949,-1.076;-.269,-1.0535,.3865;-2.4266,-.6515,-.5329;-.739,-2.1955,1.0183;-2.9117,-1.7878,.0904;-.9201,2.4993,1.2731;-2.0659,-2.5621,.875;.5414,2.8394,1.4859;1.9512,-.9925,-.3531;4.3342,-.6931,-.8223;.4602,1.1311,-1.0116;-.8579,.96,-2.1405;-3.0932,-.0456,-1.1349;-.0645,-2.7848,1.627;-1.5566,3.2429,1.7567;-1.1738,1.5366,1.7222;-3.9499,-2.0677,-.0313;-2.4364,-3.4494,1.3712;.7752,3.8337,1.1051;.7768,2.8243,2.5522;1.206,2.1269,.9972;3.2578,-.081,.8886;5.0329,-1.4096,-.3883;4.8429,.2643,-.9281;4.0584,-1.0414,-1.8136; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW 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! ( 0.0s) GEPOL surface points 1743 GEPOL Volume 1665.0451 GEPOL Surface-area 953.8469 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1031.71350149 1130.16125858 -2161.87476008 -3656.24642598 1494.37166590 -0.02560127 -2059.93517955 1028.22167805 2.00339598 59.999975695247 59.999975695247 119.999951390494 -80.624483849729 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 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117.6110 117.9182 117.9574 118.1957 118.4433 118.7725 118.8623 119.2830 119.3671 119.5111 119.9904 120.2309 120.4977 120.6050 120.7936 120.9269 121.1521 121.7516 122.5104 122.8776 123.1228 123.3593 123.5614 124.1123 124.3895 124.7462 125.5055 126.1138 127.0942 127.2810 127.7465 127.8751 128.6508 128.8545 129.2960 129.4936 129.8656 130.0187 130.3150 130.5911 131.0385 131.5644 131.7652 131.9010 132.1640 132.5919 132.9167 133.5415 134.8906 134.9770 135.1141 135.2469 135.5708 135.6203 136.1787 136.7820 137.2446 137.5271 137.7440 138.8208 139.7647 139.8908 140.4189 140.9488 141.9012 142.1997 142.3520 142.6523 143.7357 143.8014 144.0841 144.4397 144.8884 145.6506 145.9229 146.2735 146.8418 147.1043 147.3864 147.6810 148.2466 148.4093 148.5560 148.7853 149.0245 149.0861 149.3278 149.7253 150.1597 150.5716 150.7052 150.9515 151.1519 151.3858 152.4542 152.9857 153.0677 153.4765 153.6522 154.0157 154.5126 154.5975 155.2595 156.0819 156.2194 157.3776 157.5788 157.7546 158.6998 159.4663 159.9710 160.8777 162.2520 163.8797 165.1462 167.1501 167.2952 168.7785 170.5705 172.5878 174.3148 175.6943 177.0555 179.0983 179.8543 180.7492 181.5733 185.0753 187.1275 188.1608 188.8882 189.1072 189.6845 189.8774 192.2656 193.4738 195.5494 196.3320 198.4970 199.5644 204.9242 207.5030 248.7818 257.4306 262.4187 537.7489 618.1659 631.6527 633.6754 634.0235 635.2060 636.0724 638.7869 645.7312 646.2667 646.7027 657.2226 900.3271 1198.7511 1213.0502 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 S O 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 -0.174872 -0.342942 -0.504937 -0.208281 0.031485 -0.139528 0.210539 -0.194690 -0.148333 -0.148787 -0.108051 -0.165202 -0.245587 0.467846 -0.142482 0.112541 0.145129 0.130190 0.147040 0.115336 0.097890 0.158067 0.157856 0.082314 0.094780 0.066700 0.181565 0.109883 0.111809 0.102723 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 S O 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 16.1749 8.3429 8.5049 7.2083 5.9685 6.1395 5.7895 6.1947 6.1483 6.1488 6.1081 6.1652 6.2456 5.5322 6.1425 0.8875 0.8549 0.8698 0.8530 0.8847 0.9021 0.8419 0.8421 0.9177 0.9052 0.9333 0.8184 0.8901 0.8882 0.8973 16.0000 8.0000 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 -0.1749 -0.3429 -0.5049 -0.2083 0.0315 -0.1395 0.2105 -0.1947 -0.1483 -0.1488 -0.1081 -0.1652 -0.2456 0.4678 -0.1425 0.1125 0.1451 0.1302 0.1470 0.1153 0.0979 0.1581 0.1579 0.0823 0.0948 0.0667 0.1816 0.1099 0.1118 0.1027 2.1475 2.0460 2.0118 3.2048 3.5532 3.9226 3.6822 3.9690 3.9891 3.8978 3.9480 3.9184 3.9214 4.3106 3.8821 1.0189 0.9974 1.0171 0.9996 0.9990 1.0086 0.9900 0.9892 1.0147 1.0056 1.0123 1.0063 0.9902 0.9925 1.0166 2.1475 2.0460 2.0118 3.2048 3.5532 3.9226 3.6822 3.9690 3.9891 3.8978 3.9480 3.9184 3.9214 4.3106 3.8821 1.0189 0.9974 1.0171 0.9996 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