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:-2.4771,.4408,-1.7252;-2.7633,-.047,1.9931;-2.3096,-.3314,-.2286;2.1846,-.9039,-.4025;.6944,-.8528,-.7314;2.575,-.1274,.8508;-.1935,-1.5367,.3008;4.0706,-.1475,1.158;-1.6568,-1.6256,-.1067;4.9432,.5506,.1206;6.4125,.5766,.514;-2.8095,.3672,.8405;-3.3783,1.6152,.3545;-3.2633,1.7642,-.9745;2.7336,-.5119,-1.2628;2.4981,-1.9486,-.2952;.5354,-1.3284,-1.7049;.3949,.1933,-.8514;2.0413,-.533,1.715;2.2401,.9116,.7513;-.1257,-1.0373,1.2698;.1559,-2.5619,.4592;4.404,-1.1852,1.2736;4.2344,.3286,2.1303;-2.2196,-2.2045,.6263;-1.7585,-2.1496,-1.0591;4.8433,.0582,-.8505;4.5848,1.5755,-.0211;7.0205,1.0817,-.2384;6.5629,1.099,1.4611;6.8108,-.4335,.6312;-3.8412,2.333,1.0146;-3.5986,2.5944,-1.5791; 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 994.0249253157 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 4.418e-05 Time for diagonalization 0.166 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.115 sec Total time needed 0.283 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:-2.4771,.4408,-1.7252;-2.7633,-.047,1.9931;-2.3096,-.3314,-.2286;2.1846,-.9039,-.4025;.6944,-.8528,-.7314;2.575,-.1274,.8508;-.1935,-1.5367,.3008;4.0706,-.1475,1.158;-1.6568,-1.6256,-.1067;4.9432,.5506,.1206;6.4125,.5766,.514;-2.8095,.3672,.8405;-3.3783,1.6152,.3545;-3.2633,1.7642,-.9745;2.7336,-.5119,-1.2628;2.4981,-1.9486,-.2952;.5354,-1.3284,-1.7049;.3949,.1933,-.8514;2.0413,-.533,1.715;2.2401,.9116,.7513;-.1257,-1.0373,1.2698;.1559,-2.5619,.4592;4.404,-1.1852,1.2736;4.2344,.3286,2.1303;-2.2196,-2.2045,.6263;-1.7585,-2.1496,-1.0591;4.8433,.0582,-.8505;4.5848,1.5755,-.0211;7.0205,1.0817,-.2384;6.5629,1.099,1.4611;6.8108,-.4335,.6312;-3.8412,2.333,1.0146;-3.5986,2.5944,-1.5791; 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:-2.4771,.4408,-1.7252;-2.7633,-.047,1.9931;-2.3096,-.3314,-.2286;2.1846,-.9039,-.4025;.6944,-.8528,-.7314;2.575,-.1274,.8508;-.1935,-1.5367,.3008;4.0706,-.1475,1.158;-1.6568,-1.6256,-.1067;4.9432,.5506,.1206;6.4125,.5766,.514;-2.8095,.3672,.8405;-3.3783,1.6152,.3545;-3.2633,1.7642,-.9745;2.7336,-.5119,-1.2628;2.4981,-1.9486,-.2952;.5354,-1.3284,-1.7049;.3949,.1933,-.8514;2.0413,-.533,1.715;2.2401,.9116,.7513;-.1257,-1.0373,1.2698;.1559,-2.5619,.4592;4.404,-1.1852,1.2736;4.2344,.3286,2.1303;-2.2196,-2.2045,.6263;-1.7585,-2.1496,-1.0591;4.8433,.0582,-.8505;4.5848,1.5755,-.0211;7.0205,1.0817,-.2384;6.5629,1.099,1.4611;6.8108,-.4335,.6312;-3.8412,2.333,1.0146;-3.5986,2.5944,-1.5791; 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! ( 0.2s) GEPOL surface points 1249 GEPOL Volume 1737.5525 GEPOL Surface-area 945.9834 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.4s -958.86389778 994.02492532 -1952.88882309 -3282.53785020 1329.64902710 -0.02080391 -1914.37632034 955.51242256 2.00350752 57.999890435304 57.999890435304 115.999780870609 -75.344763616946 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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78.8080 79.3991 79.4461 79.9534 80.0252 80.0637 80.5040 80.6707 80.9957 81.3343 81.4183 81.5591 81.7575 81.8257 82.0566 82.2289 82.6172 83.2695 83.4832 83.7303 83.8359 84.0424 84.4838 84.6702 84.9851 85.4995 85.6911 85.8617 86.0332 86.2858 86.3188 86.5780 86.8372 86.9499 87.2224 87.4055 87.5042 87.6142 87.8361 87.9996 88.2171 88.3218 88.5621 88.6411 89.0318 89.0619 89.1747 89.2724 89.5440 89.6952 89.7529 90.2126 90.2414 90.2982 90.5982 90.6418 90.8967 90.9388 91.0264 91.2104 91.3945 91.6065 91.8483 92.1237 92.4458 92.6169 92.7701 93.1041 93.6196 93.8931 94.1053 94.2689 94.5174 94.5425 94.6677 95.0183 95.3028 95.4890 95.6014 95.9758 96.4564 97.0967 97.1781 97.5006 97.5916 97.9525 98.4082 98.6069 98.8119 99.3719 99.8140 100.0700 100.2380 100.4591 100.6297 101.1154 101.4190 101.4523 101.7752 102.1643 102.3295 102.5320 102.5875 102.9202 103.1997 103.3291 103.8753 104.0357 104.2583 104.3077 104.6977 104.8930 105.1152 105.4368 105.7813 106.2618 106.8110 106.9876 107.2580 107.4019 107.4442 107.8177 107.8789 108.1149 108.3026 108.3563 108.6326 108.9047 109.0168 109.5560 109.6721 109.8564 110.2424 110.2700 110.4173 110.5268 110.9912 111.3208 111.4861 111.9376 112.0688 112.3886 112.6385 112.7295 112.9739 113.3010 113.4803 113.6823 113.9196 114.0984 114.3792 114.5281 114.6235 114.8391 115.1630 115.2140 115.3912 115.5360 115.6855 115.9444 116.1762 116.4300 116.6628 116.9411 117.0164 117.3864 117.6555 117.7647 118.0599 118.3395 118.8079 118.9640 119.1997 119.2511 119.5053 119.6982 120.2261 120.4582 120.9050 121.0893 121.1920 121.4047 121.6134 121.7779 122.2239 122.3364 122.6214 122.6980 123.0600 123.3340 123.5097 123.8279 124.2455 124.5024 124.8817 125.3777 125.6815 126.8602 127.0550 127.2466 127.8677 128.0554 128.3311 128.9372 129.4546 129.5945 129.6980 129.9131 130.1559 130.5682 130.6485 130.9000 131.4541 131.7036 132.0846 132.5980 132.9574 133.3415 133.4670 133.8896 134.2183 134.8630 135.2268 135.3447 135.5166 136.1791 136.2812 136.5676 136.7035 137.4192 137.7496 137.7987 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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 0.117852 -0.553183 -0.070829 -0.138223 -0.152288 -0.118884 -0.079588 -0.142413 -0.115574 -0.076284 -0.285554 0.328809 -0.276209 -0.063423 0.076644 0.065761 0.084675 0.060629 0.075190 0.063411 0.069652 0.078772 0.059887 0.069864 0.111867 0.119096 0.055539 0.056681 0.090364 0.078005 0.078518 0.158658 0.172580 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 15.8821 8.5532 7.0708 6.1382 6.1523 6.1189 6.0796 6.1424 6.1156 6.0763 6.2856 5.6712 6.2762 6.0634 0.9234 0.9342 0.9153 0.9394 0.9248 0.9366 0.9303 0.9212 0.9401 0.9301 0.8881 0.8809 0.9445 0.9433 0.9096 0.9220 0.9215 0.8413 0.8274 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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