Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 S S S P O O 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 H H 1 1 1 2 3 3 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 5 5 267.2638609999999 AuxInfo=1/0/N:14,15,8,9,10,12,13,11,7,5,6,4,3,1,2/E:(1,2)(3,4,5)(6,7)(10,11)/CRV:12.4,13.1/rA:36nSSS1P4OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s7;s7;s7;s1s2;s5;s6;s12;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:2.1929,.3942,-1.0488;.2484,-1.8018,-.0205;-1.8464,.0551,-1.9605;-1.2839,-.3932,-.1705;-2.3061,-1.1944,.7613;-.8862,.8466,.7583;3.3286,.1673,.3925;3.9911,-1.2012,.3655;4.3779,1.2611,.2054;2.5839,.3867,1.7043;1.3964,-1.1939,-1.2984;-3.7348,-1.0784,.6237;-.629,2.1888,.3082;-4.2634,.2717,1.043;-1.5133,3.1512,1.0617;4.4789,-1.4001,-.5897;4.7559,-1.2475,1.1442;3.287,-2.0096,.5674;3.9275,2.2554,.16;4.9614,1.1123,-.7043;5.0679,1.2566,1.0521;1.7954,-.3492,1.8553;3.2814,.3044,2.5423;2.1327,1.379,1.7459;.8488,-1.109,-2.2386;2.1234,-1.995,-1.427;-4.0167,-1.3065,-.4061;-4.135,-1.8651,1.2603;.4252,2.3946,.4897;-.7992,2.2643,-.7667;-5.3535,.2406,1.032;-3.947,.5329,2.0532;-3.9539,1.0632,.3603;-1.2707,4.1702,.7575;-2.5693,2.9818,.8477;-1.3608,3.0819,2.1397; 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 974 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 803 ENuc 1736.1810066087 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 1.469e-04 Time for diagonalization 0.251 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.132 sec Total time needed 0.386 sec 16 16 16 15 8 8 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 1 1 267.2638609999999 AuxInfo=1/0/N:14,15,8,9,10,12,13,11,7,5,6,4,3,1,2/E:(1,2)(3,4,5)(6,7)(10,11)/CRV:12.4,13.1/rA:36nSSS1P4OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s7;s7;s7;s1s2;s5;s6;s12;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:2.1929,.3942,-1.0488;.2484,-1.8018,-.0205;-1.8464,.0551,-1.9605;-1.2839,-.3932,-.1705;-2.3061,-1.1944,.7613;-.8862,.8466,.7583;3.3286,.1673,.3925;3.9911,-1.2012,.3655;4.3779,1.2611,.2054;2.5839,.3867,1.7043;1.3964,-1.1939,-1.2984;-3.7348,-1.0784,.6237;-.6291,2.1888,.3082;-4.2634,.2717,1.043;-1.5133,3.1512,1.0617;4.4789,-1.4001,-.5897;4.7559,-1.2475,1.1442;3.287,-2.0096,.5674;3.9275,2.2554,.16;4.9614,1.1123,-.7043;5.0679,1.2566,1.0521;1.7954,-.3492,1.8553;3.2814,.3044,2.5423;2.1327,1.379,1.7459;.8488,-1.109,-2.2386;2.1234,-1.995,-1.427;-4.0167,-1.3065,-.4061;-4.135,-1.8651,1.2603;.4252,2.3946,.4897;-.7992,2.2643,-.7667;-5.3535,.2406,1.032;-3.947,.5329,2.0532;-3.9539,1.0632,.3603;-1.2707,4.1702,.7575;-2.5693,2.9818,.8477;-1.3608,3.0819,2.1397; 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" 267.2638609999999 AuxInfo=1/0/N:14,15,8,9,10,12,13,11,7,5,6,4,3,1,2/E:(1,2)(3,4,5)(6,7)(10,11)/CRV:12.4,13.1/rA:36nSSS1P4OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s7;s7;s7;s1s2;s5;s6;s12;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:2.1929,.3942,-1.0488;.2484,-1.8018,-.0205;-1.8464,.0551,-1.9605;-1.2839,-.3932,-.1705;-2.3061,-1.1944,.7613;-.8862,.8466,.7583;3.3286,.1673,.3925;3.9911,-1.2012,.3655;4.3779,1.2611,.2054;2.5839,.3867,1.7043;1.3964,-1.1939,-1.2984;-3.7348,-1.0784,.6237;-.629,2.1888,.3082;-4.2634,.2717,1.043;-1.5133,3.1512,1.0617;4.4789,-1.4001,-.5897;4.7559,-1.2475,1.1442;3.287,-2.0096,.5674;3.9275,2.2554,.16;4.9614,1.1123,-.7043;5.0679,1.2566,1.0521;1.7954,-.3492,1.8553;3.2814,.3044,2.5423;2.1327,1.379,1.7459;.8488,-1.109,-2.2386;2.1234,-1.995,-1.427;-4.0167,-1.3065,-.4061;-4.135,-1.8651,1.2603;.4252,2.3946,.4897;-.7992,2.2643,-.7667;-5.3535,.2406,1.032;-3.947,.5329,2.0532;-3.9539,1.0632,.3603;-1.2707,4.1702,.7575;-2.5693,2.9818,.8477;-1.3608,3.0819,2.1397; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O C H 2.4900 2.1200 1.6280 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 2009 GEPOL Volume 2207.1087 GEPOL Surface-area 1126.0953 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -2042.19637384 1736.18100661 -3778.37738045 -6267.83595131 2489.45857085 -0.01576973 -4079.16742239 2036.97104855 2.00256524 77.000163804284 77.000163804284 154.000327608567 -124.862575519973 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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31.1618 31.2234 31.3618 31.6099 31.9189 32.0900 32.3164 32.6237 32.7296 32.8229 32.9808 33.2006 33.2179 33.7638 33.7953 34.0152 34.1917 34.3860 34.4453 34.5981 34.8301 34.9118 35.1496 35.2817 35.4385 35.5182 35.7875 35.9963 36.1967 36.5232 36.5678 36.9217 37.0834 37.5445 37.6879 38.0192 38.1367 38.1841 38.4383 38.6191 38.8162 39.0866 39.2801 39.5858 39.7622 40.1134 40.3154 40.5948 40.9212 40.9762 41.2136 41.3530 41.5257 41.7022 41.8293 41.9320 42.1653 42.2501 42.3280 42.6287 42.6868 42.7926 43.0388 43.0745 43.1065 43.2274 43.3717 43.5562 43.6648 43.7577 43.8539 44.3015 44.4176 44.5265 44.6799 44.9409 45.0149 45.1342 45.2010 45.3132 45.5393 45.6463 45.8724 45.9560 46.2342 46.4963 46.6876 46.7488 46.8538 47.1552 47.1785 47.2468 47.3024 47.9285 48.0095 48.1341 48.2186 48.4081 48.5130 48.7986 49.0064 49.0938 49.4991 49.7910 50.0368 50.5546 50.9761 51.0168 51.3073 51.7042 51.8121 52.0886 52.3739 52.5269 52.7932 52.9879 53.3649 53.7761 53.8066 53.9444 54.6704 54.8755 55.0621 55.3265 55.6046 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89.7741 89.9324 90.1411 90.4102 90.5000 90.9533 91.3250 91.4925 91.5760 92.0517 92.1610 92.8038 92.8666 93.0754 93.3792 93.6237 93.8039 93.9478 94.3135 94.3729 94.5263 94.8370 94.8933 95.0441 95.4985 95.6552 95.9688 96.7942 97.0504 97.3071 97.4667 97.7683 98.0195 98.2996 98.3624 98.5957 98.9666 99.3038 99.4476 99.6746 100.1327 100.3001 100.3994 100.4775 100.7870 100.9254 101.1264 101.2224 101.3768 101.4954 101.6141 101.9364 102.2778 102.5758 103.1364 103.2626 103.4258 103.5037 104.0191 104.3057 104.3770 104.5787 105.3125 105.4629 105.6386 105.7608 105.9437 106.0519 106.5269 106.5718 106.7368 107.0362 107.5557 107.7573 107.9187 108.5768 108.8074 108.8911 109.1085 109.2340 109.9672 110.0567 110.5434 110.5929 110.7075 110.8180 111.2924 111.4045 111.6886 111.8608 112.0057 112.2579 112.6860 112.8047 113.2391 113.4533 113.7590 113.9282 113.9777 114.1610 114.2847 114.4122 114.5484 114.8163 114.8423 114.9231 115.3406 115.4100 115.8293 116.1568 116.2643 116.3954 116.6108 116.6831 117.1017 117.2561 117.6809 117.7002 117.9975 118.1572 118.4658 118.5080 118.8096 119.0359 119.1587 119.6696 120.3184 120.4626 121.2689 121.4095 121.7839 122.4410 122.6522 122.7593 122.8407 123.0859 123.4292 123.6467 123.7598 123.8468 126.2043 126.6037 127.0652 127.1485 127.8228 127.9804 128.1991 128.4257 128.4751 128.9319 129.0521 129.3510 129.6811 129.8591 130.0294 130.1730 130.7206 131.4166 131.7477 132.2005 132.5114 133.2718 133.3568 133.6034 133.7740 133.9144 133.9563 134.0694 134.3707 134.4774 134.6292 134.8312 134.8862 135.2118 135.8767 136.5104 136.9889 138.2406 138.5249 138.9690 141.2442 141.4556 141.7100 142.2606 142.4732 142.9008 143.1462 143.6677 143.8154 143.9558 144.2766 144.6432 145.0961 145.2155 145.3569 145.6281 145.8360 146.1982 147.0312 147.3124 147.4653 148.2071 148.4125 148.6002 148.6177 148.6332 148.6703 148.7978 148.9378 149.0429 149.1767 149.4351 149.7057 149.9998 150.0550 150.2341 150.5694 150.8188 150.8661 151.2168 152.0762 152.6818 153.3327 153.4128 153.7932 154.2263 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