Gaussian 16 23-Sep-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 47 47 89 89 475 (6D, 7F) 6-31G(d,p) 135 C1[X(C16H23N4O4)] RB3LYP 6-31G(d,p) SP #B3LYP/6-31G(d,p) SCF=Tight Pop=(ESP,Dipole,Regular) Iop(6/33=2)Iop(6/42=6) Iop(6/50=1) gfinput 312.1955999999998 1 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;6;7;8;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0643,.3795,-.4093;1.9404,2.7434,.601;1.4835,-2.0118,-.296;5.5507,-1.085,-.5943;-4.6646,-.1262,-1.1496;-5.0312,-1.7749,.4831;-3.0393,1.4478,-.8805;-6.3242,-1.691,-1.4538;-.8298,.403,1.1579;-2.2285,.4084,1.7638;-.2798,-.7733,.6428;-.0792,1.5835,1.1091;1.7806,.3873,.0885;-3.305,-.1883,.8856;1.2107,1.5772,.5731;1.0152,-.7959,.1123;-3.6719,.3758,-.3958;4.0982,.3947,.597;-4.0295,-1.273,1.2699;5.4356,.2344,-.0881;-5.3328,-1.1857,-.7119;2.215,3.3255,-.6854;2.2149,-2.1065,-1.5333;6.7709,-1.2973,-1.2853;-2.5032,1.439,2.0182;-2.218,-.1437,2.71;-.8409,-1.7023,.6471;-.4705,2.5184,1.4993;3.9364,-.4267,1.3051;4.0705,1.3454,1.1405;-3.8672,-1.7928,2.2056;5.5299,.974,-.8988;6.2326,.4403,.6444;-3.3003,1.7921,-1.7935;-2.2028,1.8129,-.4501;1.2805,3.5777,-1.1995;2.8078,2.6496,-1.3067;2.7794,4.2387,-.4908;3.2592,-1.8194,-1.406;1.7528,-1.4814,-2.3044;2.1438,-3.1546,-1.8317;-6.5234,-1.2542,-2.3406;-6.8493,-2.5091,-1.1875;7.6394,-1.1366,-.6298;6.7729,-2.3336,-1.6298;6.8658,-.6308,-2.155;-5.5529,-2.5807,.8057; g16 Output=mol.log NProcShared=12 Mem=12Gb #B3LYP/6-31G(d,p) SCF=Tight Pop=(ESP,Dipole,Regular) Iop(6/33=2) Iop(6 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,24=10,25=1,30=1,74=-5/1,2,3 4//1 5/5=2,32=2,38=5/2 6/15=24,28=1,33=2,42=6,50=1/1,2 99/5=1,9=1/99 partial charges 475 A 475 A 833 475 2097.4414678560 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.1955999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;6;7;8;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0643,.3795,-.4093;1.9403,2.7434,.601;1.4835,-2.0118,-.296;5.5507,-1.085,-.5943;-4.6646,-.1262,-1.1496;-5.0311,-1.7749,.4831;-3.0393,1.4478,-.8805;-6.3242,-1.691,-1.4538;-.8298,.403,1.1579;-2.2285,.4084,1.7638;-.2798,-.7733,.6428;-.0792,1.5835,1.1091;1.7806,.3873,.0885;-3.305,-.1883,.8856;1.2107,1.5772,.5731;1.0152,-.7959,.1123;-3.6719,.3758,-.3958;4.0982,.3947,.597;-4.0295,-1.273,1.2699;5.4356,.2344,-.0881;-5.3329,-1.1857,-.7119;2.215,3.3255,-.6854;2.2149,-2.1065,-1.5333;6.7709,-1.2973,-1.2853;-2.5032,1.439,2.0182;-2.218,-.1437,2.71;-.8409,-1.7023,.6471;-.4705,2.5184,1.4993;3.9364,-.4267,1.3051;4.0705,1.3454,1.1405;-3.8671,-1.7928,2.2056;5.5299,.974,-.8988;6.2326,.4403,.6444;-3.3003,1.7921,-1.7935;-2.2028,1.8129,-.4501;1.2805,3.5777,-1.1995;2.8078,2.6496,-1.3067;2.7794,4.2388,-.4908;3.2592,-1.8194,-1.406;1.7528,-1.4814,-2.3044;2.1438,-3.1546,-1.8317;-6.5234,-1.2542,-2.3406;-6.8493,-2.5091,-1.1875;7.6394,-1.1366,-.6298;6.7729,-2.3336,-1.6298;6.8658,-.6308,-2.155;-5.5529,-2.5807,.8057; 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305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 1 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|2 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|3 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|4 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|6 N 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ|38 H 1S|2S|3PX|3PY|3PZ|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ|41 H 1S|2S|3PX|3PY|3PZ|42 H 1S|2S|3PX|3PY|3PZ|43 H 1S|2S|3PX|3PY|3PZ|44 H 1S|2S|3PX|3PY|3PZ|45 H 1S|2S|3PX|3PY|3PZ|46 H 1S|2S|3PX|3PY|3PZ|47 H 1S|2S|3PX|3PY|3PZ 1.99215 0.88343 0.80913 1.14915 0.96645 1.06573 0.41305 0.68707 0.57569 0.01288 -0.01715 -0.00787 0.00466 0.01039 0.00346 1.99220 0.88798 1.04892 0.98410 0.88902 1.04188 0.60967 0.57171 0.49705 -0.00812 -0.00322 0.00422 0.00691 0.00437 0.00489 1.99216 0.88699 1.06710 0.89042 0.96828 1.04033 0.62169 0.48974 0.56853 -0.00968 0.00686 -0.00383 0.00448 0.00491 0.00577 1.99232 0.89361 0.94437 0.85697 1.11471 1.00503 0.54036 0.44352 0.67337 0.00087 0.01059 -0.01216 0.00517 0.00475 0.00370 1.99211 0.78754 0.76691 0.76473 0.93592 1.02840 0.34982 0.39313 0.54430 -0.00601 -0.01014 -0.02143 0.00488 0.01111 0.00968 1.99158 0.76171 0.87141 0.89131 0.81961 0.90137 0.47003 0.52405 0.33094 -0.01028 -0.01651 0.00094 0.00547 0.00797 0.00711 1.99158 0.76282 0.86172 0.89408 0.82259 0.88138 0.46715 0.55152 0.39578 -0.00994 -0.01511 -0.00548 0.00365 0.00427 0.00342 1.99152 0.75491 0.86923 0.90185 0.82381 0.87352 0.47309 0.54107 0.41575 -0.00990 -0.01592 -0.00567 0.00431 0.00441 0.00378 1.99205 0.70382 0.70058 0.76958 0.60259 0.49891 0.16594 0.09951 0.36630 -0.00042 0.00100 -0.02139 0.01265 0.00495 0.00868 1.99230 0.68034 0.69040 0.71907 0.71305 0.63932 0.25615 0.31315 0.32228 -0.00172 -0.00633 -0.00564 0.00678 0.00777 0.00358 1.99191 0.70524 0.72491 0.75099 0.62087 0.52779 0.23930 0.16169 0.43730 -0.00240 0.00081 -0.02211 0.01048 0.00460 0.00475 1.99202 0.70390 0.73228 0.74273 0.62048 0.54428 0.24305 0.18816 0.43929 -0.00172 0.00058 -0.02171 0.00935 0.00579 0.00351 1.99218 0.70475 0.64035 0.77275 0.63431 0.44122 0.00830 0.12592 0.36665 0.00665 0.00130 -0.02279 0.02368 0.01246 0.00744 1.99199 0.70573 0.69984 0.67988 0.71948 0.46786 0.24479 0.26728 0.10028 -0.00631 -0.00973 0.00198 0.00635 0.00824 0.00617 1.99216 0.71222 0.71653 0.69342 0.61892 0.44309 0.07204 0.04386 0.36080 0.00289 0.00875 -0.02228 0.02107 0.00837 0.01097 1.99214 0.71469 0.75551 0.65803 0.61142 0.43485 0.10115 0.01100 0.35908 -0.00118 0.01117 -0.02289 0.02330 0.00687 0.01351 1.99196 0.73503 0.65630 0.61171 0.75380 0.28172 0.10194 0.16451 0.13998 -0.00346 -0.00720 0.00406 0.01250 0.02096 0.01536 1.99211 0.70372 0.63729 0.75807 0.64706 0.51655 0.18089 0.28858 0.21845 -0.00081 -0.00621 -0.00468 0.00696 0.01749 0.01124 1.99181 0.72694 0.64921 0.65381 0.75030 0.39258 0.21805 0.29198 0.20908 -0.00499 -0.01078 -0.00034 0.00839 0.01078 0.00929 1.99207 0.70100 0.73075 0.58106 0.73987 0.50189 0.24719 0.13202 0.28659 -0.00594 0.00545 -0.00952 0.01196 0.00841 0.01676 1.99163 0.73702 0.68118 0.65434 0.69278 0.13147 0.08419 0.15648 0.03725 0.00142 -0.00783 0.01001 0.01394 0.02118 0.02214 1.99190 0.69958 0.73652 0.75581 0.55780 0.55638 0.30450 0.32831 0.14431 -0.01144 -0.00926 0.00096 0.00909 0.01538 0.00924 1.99193 0.69909 0.71919 0.72457 0.60863 0.56249 0.29162 0.29372 0.18982 -0.00413 -0.00571 -0.00235 0.00457 0.01253 0.00813 1.99188 0.69817 0.61443 0.72937 0.71242 0.54316 0.17709 0.30236 0.28271 0.00026 -0.00490 -0.00778 0.00815 0.01581 0.00472 0.52878 0.31777 0.00229 0.00750 0.00230 0.53006 0.31031 0.00218 0.00259 0.00735 0.53511 0.37061 0.00391 0.00600 0.00313 0.53281 0.35376 0.00240 0.00773 0.00302 0.53595 0.32820 0.00185 0.00390 0.00569 0.53639 0.32925 0.00179 0.00768 0.00225 0.53025 0.28223 0.00187 0.00236 0.00864 0.53704 0.35263 0.00239 0.00258 0.00638 0.53728 0.35182 0.00510 0.00197 0.00434 0.50342 0.15720 0.00514 0.00567 0.01477 0.50072 0.16592 0.01338 0.00769 0.00536 0.53754 0.35389 0.00552 0.00255 0.00336 0.53221 0.32037 0.00378 0.00600 0.00226 0.53441 0.31723 0.00417 0.00604 0.00115 0.52738 0.29597 0.00800 0.00278 0.00167 0.53716 0.35090 0.00265 0.00296 0.00600 0.53675 0.33050 0.00212 0.00760 0.00158 0.49915 0.14559 0.00509 0.00601 0.01491 0.50774 0.16060 0.00941 0.01109 0.00571 0.53545 0.34972 0.00523 0.00244 0.00376 0.53551 0.32841 0.00144 0.00765 0.00226 0.53582 0.35232 0.00184 0.00278 0.00681 0.50950 0.15763 0.00873 0.01042 0.00666 Mulliken charges: 1 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 O O O O N N N N C C C C C 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 H H H H -0.548219 -0.531577 -0.533725 -0.477180 -0.550963 -0.556685 -0.609433 -0.625769 0.095267 -0.330497 -0.156119 -0.202006 0.284833 0.116161 0.317194 0.331353 0.520847 0.033291 0.103874 0.060443 0.772794 -0.089071 -0.094087 -0.067843 0.141358 0.147515 0.081237 0.100279 0.124409 0.122639 0.174641 0.098987 0.099495 0.313809 0.306946 0.097136 0.135377 0.137009 0.164198 0.100338 0.121450 0.329242 0.305449 0.103399 0.124721 0.100428 0.307056 1.00000 16.2620 -1.9218 1.4024 16.4351 9.2656 -119.8816 -121.1104 -27.5225 -5.0678 3.7866 86.5077 -42.6395 -43.8683 -27.5225 -5.0678 3.7866 492.0563 -24.6563 18.3093 50.3085 -230.6425 36.6477 58.1172 -1.6200 30.2414 9.7985 -5926.4265 -1903.9481 -751.1373 -1324.5318 184.8939 -92.6482 33.1475 55.7133 37.2440 -1741.7224 -1737.2935 -430.9982 -50.3926 -51.9263 -71.3701 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GECKO GMALLOCI 2021-09-23T00:00:00.000 0 partial charges 1 1 Version=ES64L-G16RevA.03 State=1-A HF=-1143.2571619 RMSD=6.969e-09 Dipole=-6.3547399,-1.0598309,-0.5512845 Quadrupole=60.7315564,-26.7116438,-34.0199126,27.4822761,-0.7640754,-2.8337515 PG=C01 [X(C16H23N4O4)] 0 3.064305 0.379451 -0.409318 0 1.940345 2.743395 0.60102 0 1.483528 -2.011842 -0.295958 0 5.550677 -1.084956 -0.59432 0 -4.664576 -0.126191 -1.149591 0 -5.031147 -1.77492 0.483121 0 -3.039268 1.447756 -0.880538 0 -6.324202 -1.690993 -1.453794 0 -0.829801 0.403007 1.157893 0 -2.228507 0.408427 1.763795 0 -0.279805 -0.773319 0.642767 0 -0.079174 1.583504 1.109069 0 1.780598 0.387309 0.088538 0 -3.304978 -0.188283 0.885618 0 1.210667 1.577232 0.573091 0 1.015182 -0.795936 0.112319 0 -3.671944 0.375837 -0.395764 0 4.098222 0.394711 0.596992 0 -4.029514 -1.272963 1.269863 0 5.435598 0.234442 -0.088072 0 -5.332851 -1.18574 -0.7119 0 2.214971 3.325546 -0.68535 0 2.214944 -2.106541 -1.533335 0 6.770855 -1.297306 -1.285341 0 -2.503239 1.438997 2.018203 0 -2.21805 -0.143702 2.70999 0 -0.840928 -1.702271 0.647098 0 -0.470478 2.518415 1.499293 0 3.936449 -0.426711 1.305083 0 4.070479 1.345354 1.140465 0 -3.867146 -1.792796 2.205572 0 5.529913 0.973957 -0.898819 0 6.232586 0.440302 0.644385 0 -3.30025 1.792092 -1.793541 0 -2.202756 1.812893 -0.45008 0 1.280485 3.577687 -1.199507 0 2.807821 2.649646 -1.306658 0 2.779377 4.238752 -0.490834 0 3.259227 -1.819366 -1.40603 0 1.752779 -1.481439 -2.304432 0 2.143786 -3.154576 -1.831703 0 -6.523371 -1.254202 -2.340619 0 -6.849273 -2.509101 -1.187523 0 7.639394 -1.136561 -0.629826 0 6.77291 -2.333571 -1.629772 0 6.865759 -0.630764 -2.155003 0 -5.552929 -2.580689 0.805693