Orca 5.0.4 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 S S S P O O 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 1 1 2 3 3 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 5 255.25316099999992 AuxInfo=1/0/N:12,13,14,9,10,11,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:11.4,12.1/rA:33nSSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s5;s6;s2;s9;s10;s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:.2377,-.5675,1.7564;-3.7712,-.5489,-.176;3.2078,.6113,1.0775;1.4897,.2328,.2993;1.432,-.731,-.9739;.7153,1.4595,-.3838;-1.2475,-1.0889,.8141;-2.2897,.0038,.7101;2.3813,-1.7908,-1.1986;.4989,2.6765,.3535;-3.1337,-.8217,-1.8574;2.2159,-2.9531,-.2516;-.368,3.5836,-.4789;-2.4613,.383,-2.4827;-1.6416,-1.943,1.3661;-.931,-1.4555,-.161;-1.8878,.9002,.2393;-2.6378,.2934,1.7028;2.1987,-2.1021,-2.2261;3.3932,-1.3844,-1.1468;.0176,2.4513,1.3094;1.464,3.1423,.5645;-2.4695,-1.6873,-1.8675;-4.0172,-1.1051,-2.4328;2.4836,-2.6935,.7724;1.1969,-3.3413,-.2592;2.8798,-3.7575,-.5714;-1.3502,3.1472,-.6638;-.5157,4.5225,.0553;.0973,3.8149,-1.4374;-1.5263,.6359,-1.9838;-2.2184,.1711,-3.5258;-3.1097,1.259,-2.46; 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 903 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 146 Dim 744 ENuc 1556.8705568801 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 1.251e-04 Time for diagonalization 0.213 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.155 sec Total time needed 0.371 sec 16 16 16 15 8 8 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 1 255.25316099999992 AuxInfo=1/0/N:12,13,14,9,10,11,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:11.4,12.1/rA:33nSSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s5;s6;s2;s9;s10;s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:.2377,-.5675,1.7564;-3.7712,-.5489,-.176;3.2078,.6113,1.0775;1.4897,.2328,.2993;1.432,-.731,-.9739;.7153,1.4595,-.3838;-1.2475,-1.0889,.8141;-2.2897,.0038,.7101;2.3813,-1.7908,-1.1986;.4989,2.6765,.3535;-3.1337,-.8217,-1.8574;2.2159,-2.9531,-.2516;-.368,3.5836,-.4789;-2.4613,.383,-2.4827;-1.6416,-1.943,1.3661;-.931,-1.4555,-.161;-1.8878,.9002,.2393;-2.6378,.2934,1.7028;2.1987,-2.1021,-2.2261;3.3932,-1.3844,-1.1468;.0176,2.4513,1.3094;1.464,3.1423,.5645;-2.4695,-1.6873,-1.8675;-4.0172,-1.1051,-2.4328;2.4836,-2.6935,.7724;1.1969,-3.3413,-.2592;2.8798,-3.7575,-.5714;-1.3502,3.1472,-.6638;-.5157,4.5225,.0553;.0973,3.8149,-1.4374;-1.5263,.6359,-1.9838;-2.2184,.1711,-3.5258;-3.1097,1.259,-2.46; 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" 255.25316099999992 AuxInfo=1/0/N:12,13,14,9,10,11,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:11.4,12.1/rA:33nSSS1P4OOCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s5;s6;s2;s9;s10;s11;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:.2377,-.5675,1.7564;-3.7712,-.5489,-.176;3.2078,.6113,1.0775;1.4897,.2328,.2993;1.432,-.731,-.9739;.7153,1.4595,-.3838;-1.2475,-1.0889,.8141;-2.2897,.0038,.7101;2.3813,-1.7908,-1.1986;.4989,2.6765,.3535;-3.1337,-.8217,-1.8574;2.2159,-2.9531,-.2516;-.368,3.5836,-.4789;-2.4613,.383,-2.4827;-1.6416,-1.943,1.3661;-.931,-1.4555,-.161;-1.8878,.9002,.2393;-2.6378,.2934,1.7028;2.1987,-2.1021,-2.2261;3.3932,-1.3844,-1.1468;.0176,2.4513,1.3094;1.464,3.1423,.5645;-2.4695,-1.6873,-1.8675;-4.0172,-1.1051,-2.4328;2.4836,-2.6935,.7724;1.1969,-3.3413,-.2592;2.8798,-3.7575,-.5714;-1.3502,3.1472,-.6638;-.5157,4.5225,.0553;.0973,3.8149,-1.4374;-1.5263,.6359,-1.9838;-2.2184,.1711,-3.5258;-3.1097,1.259,-2.46; 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 1911 GEPOL Volume 2152.4711 GEPOL Surface-area 1142.6709 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -2002.88673923 1556.87055688 -3559.75729611 -5856.31101911 2296.55372300 -0.01865078 -4000.72753377 1997.84079455 2.00252570 72.999851917146 72.999851917146 145.999703834293 -120.679764151575 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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87.1876 87.8528 87.8961 88.1470 88.3384 88.5675 88.6514 88.8575 89.4510 89.7444 89.8476 89.9787 90.2020 90.3374 90.3875 90.5960 90.6265 90.8244 90.8914 91.1330 91.4023 91.6822 92.0955 92.3840 92.5188 92.9819 93.5438 93.6348 94.3007 94.5494 94.8182 95.4330 95.5669 96.2232 97.2176 97.4018 97.6359 97.8165 98.0367 98.2806 98.5724 99.1211 99.5256 99.6861 99.7652 100.2133 100.3067 100.4905 100.5898 100.7382 101.1501 101.3698 101.5015 101.6987 101.7988 101.8860 101.9743 102.3365 102.6743 102.9182 103.3249 103.8540 103.9528 104.4608 104.7465 104.9544 105.3510 105.4175 105.5569 105.7356 105.8474 106.2500 106.6191 106.7070 107.2982 107.4408 107.9296 108.1908 108.3663 108.7859 109.0005 109.1341 109.3080 109.7051 109.8538 110.1970 110.3760 110.5298 110.7214 110.9192 111.1549 111.2853 111.9462 112.1234 112.2111 112.4305 112.8448 112.9743 113.3130 113.6448 113.7860 113.8266 114.0582 114.1408 114.3825 114.6028 114.6795 114.9213 115.0713 115.1427 115.5692 115.6691 116.0289 117.1392 117.3093 117.6347 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