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:-2.5585,.9156,1.0572;-2.6472,-.9436,-2.2111;-2.1117,-.228,-.1086;2.1418,1.0032,-.7275;.8558,.5728,-.0243;3.3223,.0426,-.606;.2918,-.7457,-.536;3.7939,-.2012,.8227;-1.0187,-1.1596,.1197;5.0637,-1.0421,.8908;5.5502,-1.2748,2.3133;-2.8437,-.1866,-1.2679;-3.842,.8658,-1.1494;-3.7892,1.5128,.0252;2.4415,1.9806,-.3362;1.9237,1.16,-1.7887;.1181,1.3669,-.1688;1.0175,.5087,1.0567;4.1548,.454,-1.186;3.0818,-.9147,-1.0795;.9999,-1.5582,-.3512;.1551,-.7003,-1.62;3.0072,-.6964,1.4018;3.9709,.7617,1.316;-.8877,-1.272,1.1973;-1.3358,-2.1335,-.2552;4.8874,-2.0059,.4026;5.853,-.5509,.3128;6.4626,-1.8733,2.3324;5.7684,-.3313,2.818;4.8023,-1.8003,2.9108;-4.5445,1.0847,-1.9396;-4.4133,2.3283,.3613; 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 996.7709642471 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 6.514e-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 0.112 sec Total time needed 0.279 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:-2.5585,.9156,1.0572;-2.6472,-.9436,-2.2111;-2.1117,-.228,-.1086;2.1418,1.0032,-.7275;.8558,.5728,-.0243;3.3223,.0426,-.606;.2918,-.7457,-.536;3.7939,-.2012,.8227;-1.0187,-1.1596,.1197;5.0637,-1.0421,.8908;5.5502,-1.2748,2.3133;-2.8437,-.1866,-1.2679;-3.842,.8658,-1.1494;-3.7892,1.5128,.0252;2.4415,1.9806,-.3362;1.9237,1.16,-1.7887;.1181,1.3669,-.1688;1.0175,.5087,1.0567;4.1548,.454,-1.186;3.0818,-.9147,-1.0795;.9999,-1.5582,-.3512;.1551,-.7003,-1.62;3.0072,-.6964,1.4018;3.9709,.7617,1.316;-.8877,-1.272,1.1973;-1.3358,-2.1335,-.2552;4.8874,-2.0059,.4026;5.853,-.5509,.3128;6.4626,-1.8733,2.3324;5.7684,-.3313,2.818;4.8023,-1.8003,2.9108;-4.5445,1.0847,-1.9396;-4.4133,2.3283,.3613; 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:-2.5585,.9156,1.0572;-2.6472,-.9436,-2.2111;-2.1117,-.228,-.1086;2.1418,1.0032,-.7275;.8558,.5728,-.0243;3.3223,.0426,-.606;.2918,-.7457,-.536;3.7939,-.2012,.8227;-1.0187,-1.1596,.1197;5.0637,-1.0421,.8908;5.5502,-1.2748,2.3133;-2.8437,-.1866,-1.2679;-3.842,.8658,-1.1494;-3.7892,1.5128,.0252;2.4415,1.9806,-.3362;1.9237,1.16,-1.7887;.1181,1.3669,-.1688;1.0175,.5087,1.0567;4.1548,.454,-1.186;3.0818,-.9147,-1.0795;.9999,-1.5582,-.3512;.1551,-.7003,-1.62;3.0072,-.6964,1.4018;3.9709,.7617,1.316;-.8877,-1.272,1.1973;-1.3358,-2.1335,-.2552;4.8874,-2.0059,.4026;5.853,-.5509,.3128;6.4626,-1.8733,2.3324;5.7684,-.3313,2.818;4.8023,-1.8003,2.9108;-4.5445,1.0847,-1.9396;-4.4133,2.3283,.3613; 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 1215 GEPOL Volume 1737.2866 GEPOL Surface-area 943.7396 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.4s -958.86436346 996.77096425 -1955.63532771 -3287.91381153 1332.27848382 -0.02076768 -1914.37110653 955.50674307 2.00351397 57.999891945808 57.999891945808 115.999783891616 -75.343885662204 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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107.8874 108.1412 108.1927 108.3428 108.6718 108.7114 109.0181 109.1157 109.4188 109.8816 109.9484 110.2278 110.3343 110.7429 110.9212 111.0811 111.3412 111.7671 112.0230 112.2693 112.3223 112.5718 112.7601 112.9502 113.2689 113.4610 113.5363 113.6766 113.7632 114.1045 114.1830 114.3927 114.7618 114.8438 115.0597 115.2482 115.3692 115.6208 116.0530 116.1130 116.4573 116.4849 116.8068 117.3662 117.8240 118.0632 118.2256 118.2697 118.6409 118.8892 119.0369 119.3123 119.3882 119.6836 119.7903 120.0532 120.4929 120.6497 120.8342 121.1057 121.6941 121.8143 122.0329 122.2834 122.4369 122.7704 122.9587 123.0163 123.4012 123.5548 123.6316 124.0163 124.1969 124.5767 125.2331 125.7973 126.4016 126.7933 127.2146 127.6876 127.9188 128.5898 129.2283 129.4396 129.6463 129.9820 130.1646 130.4937 130.5438 130.6976 130.8765 131.5473 131.7704 131.9595 132.3501 132.8435 133.2758 133.9310 133.9895 134.3646 135.0065 135.2900 135.5594 135.7927 136.0791 136.3424 136.7683 136.8784 137.0184 137.4792 137.5691 137.8438 138.1077 138.6022 139.1788 139.3826 139.5243 139.7885 139.9628 140.5672 140.8192 141.2508 141.4473 141.8620 142.0932 142.5154 143.0862 143.7276 144.4168 144.9352 145.2516 145.9103 146.1706 146.2859 146.7458 147.1325 147.2797 147.8473 147.9912 148.8765 148.9575 149.2663 149.5052 149.9986 150.4624 150.9021 151.4652 151.7168 151.8822 152.4514 152.8108 153.0240 153.2244 153.3616 153.5381 153.9687 154.1612 154.6685 154.8706 154.9701 155.0843 155.3161 155.4989 156.0113 156.1902 156.4908 156.7800 157.4603 157.7168 158.2132 158.6658 158.7925 159.0963 159.5425 160.3130 160.6491 160.9138 161.0239 161.4396 161.7987 162.3897 164.9864 167.3556 170.9839 177.1112 177.2080 182.6119 186.4827 186.9524 188.7804 189.1116 189.9549 193.6385 195.8507 197.8983 206.9016 244.6436 259.6247 260.6151 552.5885 617.7760 636.0523 637.1266 638.4690 639.4399 640.5237 642.1373 642.8443 642.9242 643.9754 646.0377 895.6379 1199.3828 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 0.116265 -0.551297 -0.072200 -0.165254 -0.155841 -0.136926 -0.087226 -0.109830 -0.110882 -0.085940 -0.277047 0.324002 -0.272812 -0.063574 0.075963 0.078232 0.080426 0.079118 0.075167 0.068568 0.078106 0.078302 0.055460 0.060626 0.117452 0.112688 0.056196 0.054861 0.091178 0.077763 0.077200 0.158159 0.173097 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 15.8837 8.5513 7.0722 6.1653 6.1558 6.1369 6.0872 6.1098 6.1109 6.0859 6.2770 5.6760 6.2728 6.0636 0.9240 0.9218 0.9196 0.9209 0.9248 0.9314 0.9219 0.9217 0.9445 0.9394 0.8825 0.8873 0.9438 0.9451 0.9088 0.9222 0.9228 0.8418 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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