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:-2.8165,-.2134,.9555;-1.0052,.9449,-2.1376;-2.008,-.3447,-.5278;.9815,-.6417,.8762;.8026,-1.5748,-.3207;2.1764,.2995,.7553;-.5191,-2.3485,-.3269;3.5274,-.4039,.6687;-1.6651,-1.6546,-1.0523;4.7211,.544,.7565;4.8113,1.5365,-.3944;-1.6101,.8499,-1.0771;-2.036,1.928,-.1951;-2.672,1.4933,.9033;1.0813,-1.2459,1.7848;.0845,-.0352,1.0235;1.6248,-2.2941,-.329;.8969,-1.0057,-1.251;2.1831,.969,1.6222;2.0294,.9407,-.1198;-.8163,-2.5967,.6972;-.3858,-3.3071,-.8344;3.5962,-.9766,-.2619;3.5982,-1.1362,1.4803;-2.5586,-2.2822,-1.0332;-1.4098,-1.5066,-2.1013;4.6798,1.0894,1.7048;5.6406,-.0472,.7887;5.7113,2.1487,-.3164;4.8474,1.0237,-1.3581;3.9603,2.2188,-.4179;-1.8425,2.9654,-.4219;-3.0859,2.0858,1.7062; 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 1037.4252914491 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 5.502e-05 Time for diagonalization 0.171 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.113 sec Total time needed 0.287 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:-2.8165,-.2134,.9555;-1.0052,.9449,-2.1376;-2.008,-.3447,-.5278;.9815,-.6417,.8762;.8026,-1.5748,-.3207;2.1764,.2995,.7553;-.5191,-2.3485,-.3269;3.5274,-.4039,.6687;-1.6651,-1.6546,-1.0523;4.7211,.544,.7565;4.8113,1.5365,-.3944;-1.6101,.8499,-1.0771;-2.036,1.928,-.1951;-2.672,1.4933,.9033;1.0813,-1.2459,1.7848;.0845,-.0352,1.0235;1.6248,-2.2941,-.329;.8969,-1.0057,-1.251;2.1831,.969,1.6222;2.0294,.9407,-.1198;-.8163,-2.5967,.6972;-.3858,-3.3071,-.8344;3.5962,-.9766,-.2619;3.5982,-1.1362,1.4803;-2.5586,-2.2822,-1.0332;-1.4098,-1.5066,-2.1013;4.6798,1.0894,1.7048;5.6406,-.0472,.7887;5.7113,2.1487,-.3164;4.8474,1.0237,-1.3581;3.9603,2.2188,-.4179;-1.8425,2.9654,-.4219;-3.0859,2.0858,1.7062; 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:-2.8165,-.2134,.9555;-1.0052,.9449,-2.1376;-2.008,-.3447,-.5278;.9815,-.6417,.8762;.8026,-1.5748,-.3207;2.1764,.2995,.7553;-.5191,-2.3485,-.3269;3.5274,-.4039,.6687;-1.6651,-1.6546,-1.0523;4.7211,.544,.7565;4.8113,1.5365,-.3944;-1.6101,.8499,-1.0771;-2.036,1.928,-.1951;-2.672,1.4933,.9033;1.0813,-1.2459,1.7848;.0845,-.0352,1.0235;1.6248,-2.2941,-.329;.8969,-1.0057,-1.251;2.1831,.969,1.6222;2.0294,.9407,-.1198;-.8163,-2.5967,.6972;-.3858,-3.3071,-.8344;3.5962,-.9766,-.2619;3.5982,-1.1362,1.4803;-2.5586,-2.2822,-1.0332;-1.4098,-1.5066,-2.1013;4.6798,1.0894,1.7048;5.6406,-.0472,.7887;5.7113,2.1487,-.3164;4.8474,1.0237,-1.3581;3.9603,2.2188,-.4179;-1.8425,2.9654,-.4219;-3.0859,2.0858,1.7062; 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 1224 GEPOL Volume 1746.5911 GEPOL Surface-area 913.7289 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.5s -958.86092479 1037.42529145 -1996.28621624 -3369.59713441 1373.31091816 -0.01987734 -1914.36809828 955.50717349 2.00350992 58.000201670897 58.000201670897 116.000403341795 -75.344883331874 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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107.9195 108.2185 108.2875 108.5104 108.7594 108.8042 109.0762 109.1431 109.2319 109.4365 109.7539 110.0963 110.3271 110.6660 110.8881 111.2959 111.3790 111.5227 111.7522 112.2365 112.4988 112.5888 113.2341 113.3675 113.4335 113.6998 113.9336 114.0418 114.2702 114.5478 114.5881 114.7462 114.9142 115.2253 115.4123 115.6631 115.7167 115.9416 116.1658 116.4705 116.8051 117.0777 117.3840 117.5010 117.8152 117.8760 118.1637 118.3048 118.6724 118.8291 119.0180 119.3886 119.6299 119.7002 120.0080 120.1671 120.6940 120.8751 120.9967 121.3197 121.6706 121.9021 122.0706 122.4355 122.6802 122.9525 123.0077 123.4169 123.6415 124.0062 124.2027 124.8971 125.3148 125.5227 126.0486 126.5362 126.8800 127.0239 127.3832 127.7308 128.2040 128.3308 128.5170 128.9106 129.3797 129.6592 129.8948 130.1376 130.5666 130.7783 131.0892 131.3499 131.4011 132.1225 132.1740 132.8016 133.4139 133.7020 134.1146 134.6412 135.0751 135.2774 135.7916 135.8905 136.0263 136.2496 136.4134 136.6178 136.9674 137.4026 138.1687 138.4902 138.6835 139.0928 139.1111 139.4956 139.8567 140.0723 140.7726 141.0136 141.2484 141.5211 141.7596 142.0049 142.4450 142.7521 143.1135 143.2643 143.9171 144.5003 144.7701 145.3453 145.7713 146.2160 146.7889 146.8612 147.1590 147.4475 148.2570 148.5077 149.0737 149.1126 149.3159 150.0739 150.2222 151.0626 151.3831 151.5693 151.8298 152.0992 152.2934 152.7380 152.9601 153.3076 153.4827 153.8925 154.1911 154.2975 154.7575 154.9817 155.4310 155.5119 155.6779 156.2427 156.5172 157.1118 157.1963 157.8001 158.2359 158.7330 158.8680 159.0124 159.2115 159.5815 159.7054 160.3090 160.3674 161.1779 162.2096 162.5607 163.3874 165.8228 167.5201 171.2135 177.1778 177.4647 182.6329 186.9718 187.3864 189.1692 189.2680 190.3581 193.5474 195.9376 198.0092 207.2085 245.1305 260.2148 260.8196 552.8154 618.7128 637.2738 637.4391 638.3534 639.6230 640.2237 641.6356 642.3819 643.6756 644.1756 646.7589 895.9223 1200.6364 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 0.110987 -0.540982 -0.071498 -0.138555 -0.117942 -0.134245 -0.142027 -0.108038 -0.091824 -0.118928 -0.275289 0.300347 -0.268027 -0.052054 0.077232 0.050276 0.087241 0.071339 0.072669 0.062453 0.073714 0.089402 0.062148 0.068866 0.126260 0.102591 0.054441 0.068556 0.090856 0.079862 0.080356 0.157820 0.171991 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 15.8890 8.5410 7.0715 6.1386 6.1179 6.1342 6.1420 6.1080 6.0918 6.1189 6.2753 5.6997 6.2680 6.0521 0.9228 0.9497 0.9128 0.9287 0.9273 0.9375 0.9263 0.9106 0.9379 0.9311 0.8737 0.8974 0.9456 0.9314 0.9091 0.9201 0.9196 0.8422 0.8280 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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