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:-3.0754,-.2383,-1.1016;-.959,1.2084,1.6583;-2.0565,-.2342,.2519;1.5256,-1.1755,.386;.5047,-1.5535,-.6802;2.7607,-.495,-.1928;-.7192,-2.2911,-.1496;3.7596,-.0786,.8804;-1.5895,-1.4897,.8112;5.0471,.5395,.3426;4.8441,1.8502,-.4046;-1.6903,1.0137,.6953;-2.32,2.0107,-.1591;-3.0696,1.4753,-1.1339;1.8281,-2.0755,.9333;1.071,-.5075,1.1232;.9877,-2.193,-1.4254;.1907,-.6554,-1.2229;2.4441,.3799,-.7695;3.251,-1.1683,-.9053;-.4084,-3.1963,.3801;-1.3281,-2.6375,-.9906;4.0155,-.9554,1.4844;3.2782,.6281,1.5657;-1.0453,-1.2346,1.7192;-2.4506,-2.0861,1.1209;5.7298,.711,1.1796;5.5494,-.1801,-.312;4.2495,1.7221,-1.3103;4.3351,2.5877,.2203;5.7991,2.283,-.7074;-2.1811,3.0696,-.0021;-3.6377,1.9923,-1.8936; 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 1017.5399920633 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 4.046e-05 Time for diagonalization 0.172 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.102 sec Total time needed 0.277 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:-3.0754,-.2383,-1.1016;-.959,1.2084,1.6583;-2.0565,-.2342,.2519;1.5256,-1.1755,.386;.5047,-1.5535,-.6802;2.7607,-.495,-.1928;-.7192,-2.2911,-.1496;3.7596,-.0786,.8804;-1.5895,-1.4897,.8112;5.0471,.5395,.3426;4.8441,1.8502,-.4046;-1.6903,1.0137,.6953;-2.32,2.0107,-.1591;-3.0696,1.4753,-1.1339;1.8281,-2.0755,.9333;1.071,-.5075,1.1232;.9877,-2.193,-1.4254;.1907,-.6554,-1.2229;2.4441,.3799,-.7695;3.251,-1.1683,-.9053;-.4084,-3.1963,.3801;-1.3281,-2.6375,-.9906;4.0155,-.9554,1.4844;3.2782,.6281,1.5657;-1.0453,-1.2346,1.7192;-2.4506,-2.0861,1.1209;5.7298,.711,1.1796;5.5494,-.1801,-.312;4.2495,1.7221,-1.3103;4.3351,2.5877,.2203;5.7991,2.283,-.7074;-2.1811,3.0696,-.0021;-3.6377,1.9923,-1.8936; 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:-3.0754,-.2383,-1.1016;-.959,1.2084,1.6583;-2.0565,-.2342,.2519;1.5256,-1.1755,.386;.5047,-1.5535,-.6802;2.7607,-.495,-.1928;-.7192,-2.2911,-.1496;3.7596,-.0786,.8804;-1.5895,-1.4897,.8112;5.0471,.5395,.3426;4.8441,1.8502,-.4046;-1.6903,1.0137,.6953;-2.32,2.0107,-.1591;-3.0696,1.4753,-1.1339;1.8281,-2.0755,.9333;1.071,-.5075,1.1232;.9877,-2.193,-1.4254;.1907,-.6554,-1.2229;2.4441,.3799,-.7695;3.251,-1.1683,-.9053;-.4084,-3.1963,.3801;-1.3281,-2.6375,-.9906;4.0155,-.9554,1.4844;3.2782,.6281,1.5657;-1.0453,-1.2346,1.7192;-2.4506,-2.0861,1.1209;5.7298,.711,1.1796;5.5494,-.1801,-.312;4.2495,1.7221,-1.3103;4.3351,2.5877,.2203;5.7991,2.283,-.7074;-2.1811,3.0696,-.0021;-3.6377,1.9923,-1.8936; 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 1396 GEPOL Volume 1749.9062 GEPOL Surface-area 932.1407 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -958.86443606 1017.53999206 -1976.40442812 -3329.90260890 1353.49818078 -0.01928030 -1914.37632956 955.51189350 2.00350864 58.000008395582 58.000008395582 116.000016791164 -75.345133746425 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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107.9034 108.0820 108.2095 108.4320 108.4867 108.6623 108.8785 109.1759 109.5334 109.6239 109.8594 110.1573 110.4054 110.7205 111.0664 111.1013 111.4000 111.5839 111.7261 111.8882 112.1855 112.5761 112.6577 112.7426 113.0718 113.2712 113.7600 113.9900 114.0924 114.1700 114.5799 114.6655 114.8430 114.9558 115.2258 115.5417 115.6925 115.9152 116.0372 116.2789 116.5605 116.7439 116.9832 117.4215 117.5656 117.6676 118.0194 118.1889 118.7084 118.9051 119.1257 119.2229 119.3340 119.6258 120.0338 120.4117 120.6927 120.7322 121.0641 121.3059 121.4740 121.8413 121.9041 122.3404 122.4508 122.5907 122.8060 123.1465 123.2754 123.6414 123.8197 124.0795 124.5030 125.0356 125.3810 125.6938 126.5746 126.8795 126.9725 127.4762 128.1121 128.1458 128.6533 129.2142 129.2457 129.6033 129.8385 129.8980 130.6768 130.9741 131.1506 131.2727 131.6085 131.7517 132.2203 132.7305 133.0276 133.5165 134.1415 134.3907 134.8206 134.9837 135.4746 135.9243 135.9866 136.1844 136.6516 137.0583 137.2341 137.7561 137.8656 138.3593 138.5952 138.9337 139.2132 139.5076 139.6876 139.9064 140.5669 140.8389 141.2360 141.3868 141.6275 142.4998 142.7083 143.0788 143.5585 143.8197 144.4159 144.8217 145.0757 145.5122 145.9696 146.2652 146.8231 147.0948 147.6095 147.9814 148.6312 149.0420 149.0790 149.4587 149.5393 150.5788 150.6342 151.0839 151.3189 151.5883 151.9081 151.9861 152.3471 152.6262 153.0273 153.2280 153.8414 153.9161 154.1473 154.4408 154.6760 154.9306 155.1640 155.6254 155.7900 156.2738 156.6076 157.1164 157.5068 157.7567 157.9567 158.3438 158.5247 159.0719 159.3252 159.8604 159.9417 160.2852 160.5606 161.2143 161.6757 162.2628 162.5837 165.1079 167.7547 170.9963 177.3306 177.5054 182.6444 186.6355 187.3081 189.1326 189.4508 189.9347 193.6135 196.0336 198.2461 207.2242 244.9115 260.3389 260.5171 552.7621 617.9848 636.4998 637.0935 638.9298 639.5440 640.4845 641.6995 642.2375 642.6879 644.0939 646.5751 896.2855 1199.9411 -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 0.112213 -0.539966 -0.063749 -0.125564 -0.096314 -0.122086 -0.159776 -0.109857 -0.110567 -0.113287 -0.278705 0.305123 -0.262749 -0.066424 0.066809 0.054854 0.081888 0.057437 0.061128 0.061274 0.081226 0.089287 0.065214 0.063228 0.108350 0.134684 0.069612 0.054116 0.078018 0.080889 0.092232 0.158405 0.173057 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 15.8878 8.5400 7.0637 6.1256 6.0963 6.1221 6.1598 6.1099 6.1106 6.1133 6.2787 5.6949 6.2627 6.0664 0.9332 0.9451 0.9181 0.9426 0.9389 0.9387 0.9188 0.9107 0.9348 0.9368 0.8916 0.8653 0.9304 0.9459 0.9220 0.9191 0.9078 0.8416 0.8269 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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