Gaussian 16 1-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 35 35 87 87 409 (6D, 7F) 6-31G(d,p) 99 C1[X(C14H12N3O5S)] 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 322.23189999999977 -1 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;9;2;3;4;5;6;1;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3424,4.6958,-3.6496;-.3158,5.7057,-3.2675;-1.0192,3.9046,-4.87;-7.4641,6.5796,-6.3998;.8485,-.598,1.231;2.5282,-.1922,-.1002;-1.8374,3.7842,-2.396;-6.3694,7.7653,-4.7634;1.3554,.0131,.2697;-2.8516,5.598,-3.9997;-.9896,2.8924,-1.8161;-3.7373,5.1281,-4.9687;-3.1317,6.7786,-3.3075;-5.2072,7.0037,-4.5489;-4.9139,5.8209,-5.2487;-4.3022,7.4748,-3.5798;.3628,2.6105,-2.1944;-1.5115,2.1555,-.7052;.5685,.9765,-.4275;1.1177,1.6774,-1.5149;-.7588,1.2245,-.0275;-7.4049,7.5451,-5.6428;-8.4746,8.6221,-5.6331;-6.4444,8.5969,-4.1936;-3.5026,4.2209,-5.5146;-2.433,7.1548,-2.5686;-5.6026,5.4622,-5.9989;-4.5185,8.3936,-3.0422;.8056,3.1349,-3.0324;-2.5351,2.356,-.4057;2.1397,1.4733,-1.8102;-1.1707,.6778,.8118;-8.5136,9.1887,-4.6999;-8.2822,9.3219,-6.4533;-9.443,8.1528,-5.8133; g16 Output=mol.log NProcShared=64 Mem=64Gb #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 409 A 409 A 752 409 1922.9485070696 35 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 0 322.23189999999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;9;2;3;4;5;6;1;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3424,4.6958,-3.6496;-.3158,5.7057,-3.2676;-1.0192,3.9046,-4.87;-7.4641,6.5796,-6.3999;.8485,-.598,1.231;2.5282,-.1922,-.1002;-1.8374,3.7842,-2.396;-6.3694,7.7653,-4.7635;1.3554,.0131,.2697;-2.8516,5.598,-3.9997;-.9896,2.8924,-1.8161;-3.7373,5.1281,-4.9687;-3.1317,6.7786,-3.3075;-5.2072,7.0037,-4.5489;-4.9139,5.8209,-5.2487;-4.3022,7.4748,-3.5798;.3628,2.6105,-2.1944;-1.5115,2.1555,-.7052;.5685,.9764,-.4275;1.1177,1.6774,-1.5148;-.7588,1.2245,-.0275;-7.4049,7.5451,-5.6428;-8.4745,8.6221,-5.6331;-6.4443,8.5969,-4.1936;-3.5026,4.2209,-5.5146;-2.433,7.1548,-2.5686;-5.6026,5.4622,-5.9989;-4.5185,8.3936,-3.0422;.8056,3.1349,-3.0324;-2.5351,2.356,-.4057;2.1397,1.4733,-1.8102;-1.1707,.6778,.8118;-8.5136,9.1887,-4.6999;-8.2822,9.3219,-6.4533;-9.443,8.1528,-5.8133; 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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 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|22 C 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 H 1S|2S|3PX|3PY|3PZ|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 1.99860 1.98849 1.98837 1.98835 1.98844 1.35500 0.92640 0.86149 0.85434 -0.11085 0.15133 0.19374 0.14318 0.05041 0.05255 0.07914 0.10134 0.08866 0.14495 1.99261 0.91286 1.00733 0.93388 0.91125 1.04262 0.69106 0.56658 0.53510 -0.01285 -0.00285 0.00032 0.00370 0.00468 0.00789 1.99262 0.91311 1.00961 0.98809 0.85477 1.04134 0.69883 0.63792 0.45723 -0.01299 -0.00983 0.00862 0.00153 0.00670 0.00761 1.99243 0.90133 1.08737 0.88587 0.90333 1.05275 0.65668 0.58475 0.44162 -0.01345 -0.01087 0.00045 0.00034 0.00680 0.00938 1.99274 0.91643 1.10581 0.82520 0.91055 1.06993 0.65185 0.40623 0.58395 -0.01300 0.00904 -0.01109 0.00969 0.00202 0.00912 1.99274 0.91678 1.02251 0.91341 0.90502 1.07090 0.57483 0.48612 0.57821 -0.00776 0.00042 -0.01074 0.01253 0.00455 0.00686 1.99217 0.79842 0.78286 0.78933 0.85177 0.98700 0.42524 0.44106 0.61141 0.00225 -0.00623 -0.02011 0.00789 0.00459 0.00404 1.99163 0.76124 0.82026 0.94319 0.80010 0.91344 0.37394 0.65267 0.36328 0.00293 -0.02326 -0.00477 0.00640 0.00919 0.00218 1.99197 0.81842 0.85097 0.79742 0.74295 0.63530 0.22439 0.07584 0.41599 0.01851 0.02559 -0.02376 0.04195 0.01504 0.03079 1.99214 0.70982 0.69034 0.61001 0.76974 0.55537 0.22774 0.38411 0.19949 0.00610 -0.02143 0.00268 0.00452 0.01110 0.00662 1.99201 0.72531 0.72264 0.76273 0.54287 0.39582 0.04967 0.17600 0.34150 0.00745 -0.00036 -0.02493 0.02016 0.01579 0.00528 1.99198 0.71619 0.74081 0.56698 0.76176 0.52766 0.18601 0.37281 0.23836 -0.00204 -0.02200 0.00006 0.00558 0.01168 0.00403 1.99197 0.71634 0.73877 0.57458 0.75912 0.51357 0.18830 0.37395 0.22550 -0.00234 -0.02221 0.00007 0.00550 0.01161 0.00480 1.99189 0.71772 0.65889 0.60671 0.79801 0.37904 0.06638 0.35091 0.10350 0.00486 -0.02189 0.00344 0.01092 0.01374 0.00784 1.99192 0.70852 0.74541 0.59744 0.74410 0.50196 0.19461 0.41007 0.20805 -0.00194 -0.02198 -0.00130 0.00471 0.01214 0.00441 1.99189 0.70663 0.74527 0.61886 0.72338 0.49667 0.24570 0.43971 0.17178 -0.00135 -0.02181 -0.00123 0.00519 0.01240 0.00366 1.99191 0.70601 0.75340 0.73514 0.60028 0.50365 0.15788 0.22570 0.44031 0.00120 -0.00088 -0.02348 0.01200 0.00520 0.00255 1.99191 0.70689 0.75766 0.72649 0.59993 0.52898 0.15584 0.20253 0.44596 0.00056 -0.00195 -0.02365 0.01264 0.00509 0.00296 1.99174 0.70797 0.64365 0.77992 0.68414 0.41672 0.00952 0.07189 0.43999 0.01029 0.00335 -0.02266 0.01300 0.00606 0.00656 1.99197 0.71440 0.77571 0.74040 0.55627 0.52009 0.19060 0.22899 0.40528 -0.00007 -0.00220 -0.02410 0.01292 0.00657 0.00450 1.99197 0.71350 0.77198 0.74200 0.56137 0.50973 0.18648 0.21668 0.40996 -0.00030 -0.00225 -0.02392 0.01304 0.00773 0.00313 1.99197 0.72586 0.69959 0.53603 0.72980 0.29405 0.10475 0.27326 0.01372 -0.00381 -0.02671 0.01496 0.00730 0.04477 0.02576 1.99196 0.68733 0.70349 0.71767 0.71575 0.62140 0.30386 0.35312 0.31082 -0.00691 -0.00987 -0.00777 0.00797 0.00414 0.00482 0.52265 0.19880 0.00474 0.00711 0.01363 0.53175 0.33019 0.00351 0.00255 0.00717 0.53283 0.33481 0.00420 0.00300 0.00605 0.52914 0.33106 0.00483 0.00318 0.00616 0.54051 0.38723 0.00289 0.00300 0.00704 0.53551 0.33726 0.00299 0.00732 0.00306 0.53799 0.38510 0.00448 0.00534 0.00309 0.53421 0.35280 0.00486 0.00546 0.00275 0.53490 0.35970 0.00336 0.00707 0.00271 0.53204 0.35597 0.00220 0.00288 0.00692 0.52398 0.32323 0.00423 0.00552 0.00244 0.52522 0.32023 0.00296 0.00509 0.00388 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 S O O O O O N N N 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 1.156073 -0.594184 -0.595153 -0.498774 -0.468455 -0.466362 -0.671695 -0.612438 0.338633 -0.148350 0.268053 -0.099880 -0.079534 0.308044 -0.098113 -0.136746 -0.110856 -0.111835 0.237865 -0.121331 -0.101097 0.568705 -0.397787 0.253078 0.124838 0.119117 0.125626 0.059331 0.113854 0.063988 0.099926 0.092264 0.099986 0.140592 0.142618 -1.00000 -15.8696 -2.4591 3.7713 16.4959 -236.2085 -155.8807 -143.6352 11.8159 -20.2570 -2.5559 -57.6337 22.6941 34.9396 11.8159 -20.2570 -2.5559 -851.0298 -21.2674 11.1101 -22.5402 92.2458 144.1334 6.5584 -6.3342 -2.6048 18.5510 -21170.7583 -1228.2035 -624.2139 780.9633 -706.1979 70.4447 -11.1082 -67.0078 2.1453 -3099.1930 -2879.5163 -334.6544 -95.1658 -8.9325 -30.5964 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ART GMALLOCI 2021-10-01T00:00:00.000 0 partial charges -1 1 Version=ES64L-G16RevA.03 State=1-A HF=-1479.232149 RMSD=5.905e-09 Dipole=-4.6462947,4.3682114,-1.2043651 Quadrupole=-4.0536256,6.8105005,-2.7568749,16.5510474,-26.0068996,26.8303303 PG=C01 [X(C14H12N3O5S1)] 0 -1.342383 4.695771 -3.649627 0 -0.315799 5.705706 -3.267552 0 -1.019246 3.904561 -4.870016 0 -7.464062 6.579563 -6.399852 0 0.848529 -0.598005 1.231027 0 2.528238 -0.192215 -0.100188 0 -1.837405 3.784242 -2.395965 0 -6.369423 7.765308 -4.763451 0 1.35544 0.013108 0.269727 0 -2.851638 5.598039 -3.999736 0 -0.989589 2.89239 -1.816085 0 -3.737312 5.128066 -4.968692 0 -3.131674 6.778636 -3.307519 0 -5.20722 7.00374 -4.548859 0 -4.913857 5.820862 -5.248691 0 -4.302155 7.474752 -3.579837 0 0.362788 2.610499 -2.194419 0 -1.511509 2.155463 -0.7052 0 0.568486 0.976448 -0.427549 0 1.117653 1.67738 -1.514848 0 -0.758813 1.224496 -0.027504 0 -7.404866 7.545132 -5.642822 0 -8.474546 8.622102 -5.633141 0 -6.444346 8.596882 -4.193619 0 -3.502616 4.220905 -5.514558 0 -2.433042 7.154766 -2.568577 0 -5.602583 5.462178 -5.998894 0 -4.518525 8.393635 -3.04218 0 0.805596 3.134866 -3.032435 0 -2.535077 2.356003 -0.405652 0 2.139677 1.473292 -1.810247 0 -1.170728 0.677839 0.811774 0 -8.513566 9.188662 -4.699943 0 -8.282176 9.321946 -6.453302 0 -9.442972 8.15282 -5.813309