Orca 5.0.3 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 Cl N N N N N C C C C C C C H H H H H H H H H H H H 1 2 2 2 2 2 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 189.56139999999994 AuxInfo=1/0/N:11,12,7,8,13,9,10,1,2,3,6,5,4/E:(1,2)(3,4)(6,7)(9,10)(11,12)/CRV:5.3,6.3,7.3,11.2,12.2,13.2/rA:25nClNNN2N2N2CCC3C3CCC3HHHHHHHHHHHH/rB:;;;;;s2;s3;s2s4s6;s3s4s5;s7;s8;s1s5s6;s7;s7;s8;s8;s2;s3;s11;s11;s11;s12;s12;s12;/rC:3.5419,-.0014,.1329;-.6161,2.4107,-.5567;-.8352,-2.1081,.1374;-.7964,.1531,-.1996;1.2019,-1.0847,.1288;1.3111,1.2425,-.2248;-2.0453,2.6133,-.6001;-2.2738,-2.1823,.0308;-.0292,1.2318,-.3173;-.1331,-.9768,.0162;-2.6852,2.717,.7767;-2.7376,-3.6206,.1616;1.8235,.0587,-.0037;-2.2258,3.524,-1.1723;-2.4954,1.7937,-1.1594;-2.738,-1.5651,.804;-2.5949,-1.7686,-.928;.0008,3.2043,-.5752;-.3012,-2.9438,.3049;-2.262,3.5418,1.3504;-3.7584,2.888,.6872;-2.536,1.7965,1.3389;-2.4593,-4.0453,1.127;-3.8218,-3.6747,.0798;-2.3162,-4.2495,-.6236; 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 functions 771 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 106 Dim 582 ENuc 897.9218808017 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR 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 SHARK and LIBINT hybrid scheme 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 1.506e-04 Time for diagonalization 0.150 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.170 sec Total time needed 0.324 sec 17 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 189.56139999999994 AuxInfo=1/0/N:11,12,7,8,13,9,10,1,2,3,6,5,4/E:(1,2)(3,4)(6,7)(9,10)(11,12)/CRV:5.3,6.3,7.3,11.2,12.2,13.2/rA:25nClNNN2N2N2CCC3C3CCC3HHHHHHHHHHHH/rB:;;;;;s2;s3;s2s4s6;s3s4s5;s7;s8;s1s5s6;s7;s7;s8;s8;s2;s3;s11;s11;s11;s12;s12;s12;/rC:3.5419,-.0014,.1329;-.6161,2.4107,-.5567;-.8352,-2.1081,.1374;-.7964,.1531,-.1996;1.2019,-1.0847,.1288;1.3111,1.2425,-.2248;-2.0453,2.6133,-.6001;-2.2738,-2.1823,.0308;-.0292,1.2318,-.3173;-.1331,-.9768,.0162;-2.6852,2.717,.7767;-2.7376,-3.6206,.1616;1.8235,.0587,-.0037;-2.2258,3.524,-1.1723;-2.4954,1.7937,-1.1594;-2.738,-1.5651,.804;-2.5949,-1.7686,-.928;.0008,3.2043,-.5752;-.3012,-2.9438,.3049;-2.262,3.5418,1.3504;-3.7584,2.888,.6871;-2.536,1.7965,1.3389;-2.4593,-4.0453,1.127;-3.8218,-3.6747,.0798;-2.3162,-4.2495,-.6236; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 189.56139999999994 AuxInfo=1/0/N:11,12,7,8,13,9,10,1,2,3,6,5,4/E:(1,2)(3,4)(6,7)(9,10)(11,12)/CRV:5.3,6.3,7.3,11.2,12.2,13.2/rA:25nClNNN2N2N2CCC3C3CCC3HHHHHHHHHHHH/rB:;;;;;s2;s3;s2s4s6;s3s4s5;s7;s8;s1s5s6;s7;s7;s8;s8;s2;s3;s11;s11;s11;s12;s12;s12;/rC:3.5419,-.0014,.1329;-.6161,2.4107,-.5567;-.8352,-2.1081,.1374;-.7964,.1531,-.1996;1.2019,-1.0847,.1288;1.3111,1.2425,-.2248;-2.0453,2.6133,-.6001;-2.2738,-2.1823,.0308;-.0292,1.2318,-.3173;-.1331,-.9768,.0162;-2.6852,2.717,.7767;-2.7376,-3.6206,.1616;1.8235,.0587,-.0037;-2.2258,3.524,-1.1723;-2.4954,1.7937,-1.1594;-2.738,-1.5651,.804;-2.5949,-1.7686,-.928;.0008,3.2043,-.5752;-.3012,-2.9438,.3049;-2.262,3.5418,1.3504;-3.7584,2.888,.6872;-2.536,1.7965,1.3389;-2.4593,-4.0453,1.127;-3.8218,-3.6747,.0798;-2.3162,-4.2495,-.6236; -1008.04275644 897.92188080 -1905.96463724 -3160.83925856 1254.87462132 -2013.12892756 1005.08617112 2.00294162 53.000004254280 53.000004254280 106.000008508559 -74.177903770764 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2764.9152 -393.1954 -393.1856 -392.1197 -392.1153 -392.1001 -283.0327 -282.7375 -282.7203 -280.8082 -280.7620 -279.8122 -279.4732 -260.2050 -199.0380 -198.8133 -198.7850 -31.6881 -29.8396 -29.1472 -27.5006 -27.0494 -25.7613 -24.1597 -23.9408 -21.3733 -21.1398 -20.4522 -19.4673 -18.5215 -18.1557 -16.3081 -16.2742 -16.0324 -15.5319 -15.3838 -14.8261 -14.4988 -14.2117 -13.4013 -13.3795 -13.2968 -12.9948 -12.8494 -12.6072 -12.2322 -12.1557 -11.1070 -10.4220 -9.9525 -9.8838 -9.3163 -8.8719 1.6028 2.0412 2.8734 3.2230 3.5209 3.9430 4.0539 4.1446 4.3772 4.7841 4.9283 5.0567 5.3285 5.5216 5.6415 6.0278 6.0829 6.3052 6.4195 6.5027 7.1584 7.3060 7.4821 7.7651 7.8975 8.1205 8.1637 8.6690 8.9513 9.0958 9.3054 9.4039 9.5863 9.7423 10.0988 10.4594 10.7571 10.8855 11.0668 11.2422 11.4424 11.7236 11.9285 12.1935 12.3847 12.4452 12.6735 12.7393 13.0501 13.0699 13.1907 13.3537 13.4873 13.5761 13.7603 13.8651 14.0623 14.1858 14.3362 14.4137 14.6334 14.6902 14.9348 15.0212 15.1322 15.3072 15.5870 16.0353 16.1058 16.2836 16.5506 16.8935 16.9809 17.1231 17.3700 17.8009 17.9674 18.2526 18.4404 18.6945 18.9464 19.0605 19.2319 19.3717 19.6389 19.7465 20.0265 20.3551 20.6481 21.1112 21.2019 21.5146 22.0881 22.3087 22.7738 23.1956 23.3255 23.5291 24.0596 24.3165 24.4953 24.5220 24.9395 25.2960 25.7523 25.9763 26.2170 26.3883 27.2351 27.7725 27.8347 28.0051 28.0542 28.2973 28.5032 28.7172 28.8363 29.1510 29.3433 29.8489 29.9970 30.2883 30.6593 30.7559 31.1430 31.8086 32.1336 32.5251 32.8186 33.0443 33.1923 33.4473 33.7071 34.0434 34.1734 34.2532 34.8118 35.1789 35.5097 36.1964 36.3365 36.8345 37.5329 37.9487 38.1178 38.6224 38.6537 39.2954 39.5444 39.7570 39.9695 40.0728 40.2827 40.5500 40.6773 41.0051 41.0858 41.2816 41.4984 41.7470 41.8499 41.9902 42.1150 42.2197 42.3621 42.8275 42.9817 43.2563 43.4446 43.7007 44.1295 44.2427 44.6019 44.8470 45.2711 45.7461 45.9361 46.4727 46.6074 46.6601 46.9126 47.3130 47.4820 47.7570 48.0803 48.2230 48.7715 49.8405 50.0255 50.1981 50.4015 50.8341 51.2663 51.3772 51.6731 52.2776 52.5314 52.8153 53.4591 53.8730 53.9980 54.9860 55.1942 55.5041 55.7360 56.2197 56.9804 57.1732 57.2790 57.4799 58.3118 59.1977 59.4150 59.8182 59.8687 59.9245 60.2790 61.1334 61.9827 62.3130 62.4226 62.5583 62.9261 63.0719 63.3465 63.7284 64.3052 64.7432 65.1582 66.3511 66.5528 66.8698 67.3605 67.8695 68.1312 68.4374 69.2379 69.6639 70.2621 70.6720 71.0091 71.1875 71.5664 71.8551 72.0578 72.4936 72.7137 73.2850 73.8443 74.1414 74.5701 75.6526 75.7852 76.8458 77.3802 77.5097 77.9209 78.6678 78.9526 79.1250 79.5582 80.0106 80.3188 80.5488 80.7467 80.8868 81.3594 81.4082 81.6390 81.9191 82.0349 82.2249 83.0528 83.2972 83.4923 83.8202 84.1359 84.3579 84.8241 85.1693 85.4344 85.4633 85.6230 85.7288 86.0776 86.1160 86.2535 86.5875 87.0757 87.2564 87.5673 87.7648 87.9183 88.0849 88.1800 88.4811 88.6235 88.9125 89.1044 89.2708 89.3333 89.6683 90.2407 90.6764 90.9926 91.7270 92.1759 92.4099 92.5470 93.0285 93.1571 93.5446 93.7497 94.1458 94.5380 95.1036 95.3816 96.2614 96.4550 96.6554 96.9560 97.5612 97.6532 97.7843 98.0270 98.3105 98.3996 98.7371 99.0145 99.4155 99.6527 100.0572 100.4030 100.9459 101.2359 101.7012 101.9233 102.1155 102.2838 102.6552 102.9324 103.2586 104.0469 104.3107 104.4986 104.9191 105.1100 105.3796 105.8616 106.0543 106.3720 106.5057 106.6945 107.0885 107.4245 107.6349 108.1748 108.3716 108.9312 109.2612 109.4053 109.5342 110.0445 110.5286 110.9388 111.2641 111.2862 112.0095 112.1722 112.4680 112.4958 112.8143 112.8929 113.1331 113.3232 113.5091 113.9819 114.1535 114.1877 114.6344 114.7842 115.3215 115.6778 115.8713 116.7389 117.2214 117.3014 117.5947 118.1188 118.3974 119.0134 119.5452 119.9180 120.2566 120.5506 120.6868 120.8692 121.4017 121.5999 122.6364 123.0240 123.3394 123.4114 123.9703 125.6036 126.2216 126.5710 126.9846 127.1391 127.9683 128.1203 129.1322 129.3833 130.1069 130.4013 130.6959 130.8783 131.2387 132.1705 132.3177 132.5671 132.9073 133.1487 134.0521 134.2257 134.7627 135.0171 135.2446 135.3399 135.9366 136.4321 137.0054 137.4535 138.2332 138.4248 139.1875 139.2907 139.3534 139.6840 139.9627 140.2853 140.4300 141.1288 141.5667 141.7058 142.4714 142.6262 143.0298 143.2657 143.8466 144.2401 144.7726 145.0581 146.0970 146.1861 146.5181 147.0121 147.5015 147.6818 147.8799 148.0846 148.2120 148.3477 148.6438 148.8052 149.2497 149.4968 149.7071 150.2190 150.5657 150.8073 151.2087 151.7489 152.3033 152.5813 152.7381 153.0178 153.5271 153.5602 153.7848 154.4343 154.9079 155.0612 155.8133 156.3760 156.7858 157.3504 157.5270 157.7457 158.1773 158.6450 159.1644 160.3605 160.5824 161.6102 161.9718 164.2563 165.1241 166.4957 166.9220 171.4391 172.2052 173.4989 176.8750 179.1789 181.3148 186.5363 191.9057 221.8866 222.6862 223.7540 225.9193 229.0883 295.1897 297.1537 312.3479 627.5416 640.0701 640.3576 641.5636 642.8135 646.1517 646.1929 707.0545 884.3042 885.6151 892.9198 904.2503 908.2977 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 Cl N N N N N C C C C C C C H H H H H H H H H H H H -0.043696 -0.208758 -0.204309 -0.439761 -0.353816 -0.352185 0.004833 0.021488 0.398997 0.392361 -0.239989 -0.269076 0.176800 0.084510 0.079753 0.080280 0.080019 0.148239 0.144093 0.074530 0.078653 0.088542 0.086948 0.082765 0.088781 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 Cl N N N N N C C C C C C C H H H H H H H H H H H H 17.0437 7.2088 7.2043 7.4398 7.3538 7.3522 5.9952 5.9785 5.6010 5.6076 6.2400 6.2691 5.8232 0.9155 0.9202 0.9197 0.9200 0.8518 0.8559 0.9255 0.9213 0.9115 0.9131 0.9172 0.9112 17.0000 7.0000 7.0000 7.0000 7.0000 7.0000 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 -0.0437 -0.2088 -0.2043 -0.4398 -0.3538 -0.3522 0.0048 0.0215 0.3990 0.3924 -0.2400 -0.2691 0.1768 0.0845 0.0798 0.0803 0.0800 0.1482 0.1441 0.0745 0.0787 0.0885 0.0869 0.0828 0.0888 1.2583 3.1852 3.1629 2.9632 2.9898 2.9910 3.8838 3.8756 4.1967 4.2107 3.9027 3.9482 4.4793 0.9981 1.0173 0.9969 1.0003 1.0372 1.0439 1.0105 1.0104 1.0119 1.0001 1.0100 1.0005 1.2583 3.1852 3.1629 2.9632 2.9898 2.9910 3.8838 3.8756 4.1967 4.2107 3.9027 3.9482 4.4793 0.9981 1.0173 0.9969 1.0003 1.0372 1.0439 1.0105 1.0104 1.0119 1.0001 1.0100 1.0005 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.2229 0.9224 1.2673 0.9752 0.9193 1.2685 0.9749 1.4029 1.4239 1.3647 1.5537 1.3763 1.5477 0.9441 0.9943 0.9905 0.9485 0.9864 0.9883 0.9909 0.9901 0.9921 0.9921 0.9948 0.9924 0 12 1 6 1 8 1 17 2 7 2 9 2 18 3 8 3 9 4 9 4 12 5 8 5 12 6 10 6 13 6 14 7 11 7 15 7 16 10 19 10 20 10 21 11 22 11 23 11 24 -0.008464709 -1008.051221145014 -30.78208 28.95507 -1.82702 -1.65327 1.64375 -0.00952 1.13714 -1.20300 -0.06585 1.82823 4.64699