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:-3.1035,-.0347,.9189;-1.3304,.5733,-2.3495;-2.1467,-.3922,-.4354;1.523,-.7733,-.5757;.6391,-.8906,.6615;2.6464,.2527,-.4399;-.4643,-1.9375,.5505;3.7422,-.1325,.5479;-1.4992,-1.6878,-.5408;4.8829,.8773,.596;5.9867,.4791,1.5641;-1.9849,.6475,-1.3169;-2.7191,1.8002,-.8135;-3.345,1.5628,.3487;.9108,-.4974,-1.4372;1.9547,-1.7534,-.8093;.2027,.0871,.8925;1.2505,-1.1518,1.5293;2.22,1.2213,-.1559;3.1017,.4032,-1.4241;-.9717,-2.0298,1.5157;-.0253,-2.9199,.3533;4.1424,-1.1151,.273;3.3252,-.2457,1.5537;-2.2614,-2.4696,-.5137;-1.0495,-1.7245,-1.5315;5.3046,.9956,-.4072;4.4882,1.8592,.876;6.4237,-.484,1.2925;6.7942,1.2129,1.5759;5.6091,.3912,2.5848;-2.7433,2.7406,-1.3425;-3.9549,2.245,.9224; 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 1010.5348167069 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 5.268e-05 Time for diagonalization 0.165 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.119 sec Total time needed 0.286 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:-3.1035,-.0347,.9189;-1.3304,.5733,-2.3495;-2.1467,-.3922,-.4354;1.523,-.7733,-.5757;.6391,-.8906,.6615;2.6464,.2527,-.4399;-.4643,-1.9375,.5505;3.7422,-.1325,.5479;-1.4992,-1.6878,-.5408;4.8829,.8773,.596;5.9867,.4791,1.5641;-1.9849,.6475,-1.3169;-2.7191,1.8002,-.8135;-3.345,1.5628,.3487;.9108,-.4974,-1.4372;1.9547,-1.7534,-.8092;.2027,.0871,.8925;1.2505,-1.1518,1.5293;2.22,1.2213,-.1559;3.1017,.4032,-1.4241;-.9717,-2.0298,1.5157;-.0253,-2.9199,.3533;4.1424,-1.1151,.273;3.3252,-.2457,1.5537;-2.2614,-2.4696,-.5137;-1.0495,-1.7245,-1.5315;5.3046,.9956,-.4072;4.4882,1.8592,.876;6.4237,-.484,1.2925;6.7942,1.2129,1.5759;5.6091,.3912,2.5848;-2.7433,2.7406,-1.3425;-3.9549,2.245,.9224; 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:-3.1035,-.0347,.9189;-1.3304,.5733,-2.3495;-2.1467,-.3922,-.4354;1.523,-.7733,-.5757;.6391,-.8906,.6615;2.6464,.2527,-.4399;-.4643,-1.9375,.5505;3.7422,-.1325,.5479;-1.4992,-1.6878,-.5408;4.8829,.8773,.596;5.9867,.4791,1.5641;-1.9849,.6475,-1.3169;-2.7191,1.8002,-.8135;-3.345,1.5628,.3487;.9108,-.4974,-1.4372;1.9547,-1.7534,-.8093;.2027,.0871,.8925;1.2505,-1.1518,1.5293;2.22,1.2213,-.1559;3.1017,.4032,-1.4241;-.9717,-2.0298,1.5157;-.0253,-2.9199,.3533;4.1424,-1.1151,.273;3.3252,-.2457,1.5537;-2.2614,-2.4696,-.5137;-1.0495,-1.7245,-1.5315;5.3046,.9956,-.4072;4.4882,1.8592,.876;6.4237,-.484,1.2925;6.7942,1.2129,1.5759;5.6091,.3912,2.5848;-2.7433,2.7406,-1.3425;-3.9549,2.245,.9224; 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 1249 GEPOL Volume 1744.8540 GEPOL Surface-area 932.3127 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.6s -958.86422020 1010.53481671 -1969.39903690 -3315.76405962 1346.36502271 -0.01948519 -1914.37602085 955.51180065 2.00350851 58.000006635032 58.000006635032 116.000013270064 -75.345074206641 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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107.8895 108.1445 108.2896 108.4002 108.5355 108.8579 109.0570 109.3543 109.4621 109.5339 109.7140 109.8680 110.2981 110.5307 110.8339 110.9253 111.2042 111.7302 111.8150 111.9980 112.1572 112.4110 112.6081 112.9768 113.4453 113.5199 113.6732 113.7947 114.0517 114.1880 114.4975 114.5531 114.6213 114.9845 115.1284 115.3909 115.5830 115.8683 116.1134 116.3594 116.6673 116.7341 116.9325 117.3785 117.5413 117.8207 118.1084 118.3363 118.4722 118.6441 118.8986 119.1053 119.3620 119.5675 119.6931 119.8018 120.3394 120.6074 120.9259 121.2315 121.3768 121.6544 122.0171 122.0719 122.5440 122.6344 122.9479 123.1703 123.5669 123.6742 123.8189 124.1475 124.1816 125.1348 125.2917 125.7443 126.4634 126.9492 127.3410 127.4307 128.0412 128.4594 128.7535 129.1140 129.7505 129.8979 130.2229 130.3543 130.5235 130.6306 131.1172 131.5440 131.8200 131.9792 132.2971 132.8724 133.4166 133.6996 134.1387 134.3090 134.7797 135.3859 135.8779 135.9247 136.0165 136.2770 136.6103 137.0199 137.2039 137.4688 137.6739 138.2839 138.3846 138.8624 139.0349 139.4221 139.6911 139.8894 140.4041 140.8141 141.2512 141.4319 141.7360 141.9495 142.6481 142.7186 143.1200 143.4785 144.3030 145.0223 145.5350 145.7895 146.0413 146.2474 146.7160 146.9123 147.0589 147.6679 147.8908 148.8983 149.0111 149.1712 149.6298 150.3299 150.6584 151.0924 151.2305 151.7889 152.3555 152.5990 152.7940 153.1427 153.1934 153.2758 153.6646 153.9199 154.2153 154.2207 154.7860 154.9300 155.0766 155.2645 155.8995 156.1214 156.3217 157.2032 157.4507 157.8135 157.9920 158.2748 158.7435 159.0433 159.1843 159.4457 159.7414 159.9454 160.5532 161.1843 161.4200 162.5009 162.8719 165.0916 167.7031 171.0028 177.3174 177.6537 182.6344 186.6346 187.2981 189.1651 189.4721 189.9762 193.6040 196.0664 198.2513 207.1212 244.9053 260.2131 260.4780 552.6638 617.9901 636.8495 637.2234 637.8386 639.8579 640.7885 641.2963 641.9327 643.0659 644.1520 646.0944 896.2418 1200.0245 -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 0.113199 -0.540619 -0.064464 -0.133029 -0.108063 -0.133218 -0.161555 -0.106946 -0.106760 -0.086596 -0.278995 0.305323 -0.263237 -0.065490 0.074054 0.066964 0.059071 0.084824 0.061638 0.072638 0.087872 0.081904 0.055298 0.056453 0.133670 0.109350 0.054699 0.055361 0.077497 0.090676 0.077294 0.158579 0.172609 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 15.8868 8.5406 7.0645 6.1330 6.1081 6.1332 6.1616 6.1069 6.1068 6.0866 6.2790 5.6947 6.2632 6.0655 0.9259 0.9330 0.9409 0.9152 0.9384 0.9274 0.9121 0.9181 0.9447 0.9435 0.8663 0.8907 0.9453 0.9446 0.9225 0.9093 0.9227 0.8414 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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