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:3.566,.0136,-.1992;-.6863,2.2803,.399;-.6713,-2.3017,.32;-.7531,-.0108,.3402;1.2951,-1.1776,.074;1.2868,1.1785,.1139;-2.119,2.4146,.5185;-2.103,-2.4475,.4383;-.0449,1.1116,.2805;-.0371,-1.1255,.2423;-2.8528,2.317,-.8112;-2.8427,-2.2902,-.8824;1.8551,.0037,.0209;-2.484,1.6488,1.2023;-2.3155,3.379,.9886;-2.2935,-3.4338,.8631;-2.4691,-1.7167,1.159;-.1152,3.1004,.2889;-.0953,-3.1143,.1844;-2.6874,1.3433,-1.2706;-3.9259,2.4427,-.6645;-2.5176,3.0852,-1.5083;-3.9146,-2.4281,-.7374;-2.6836,-1.2947,-1.2947;-2.5065,-3.0226,-1.6165; 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 908.8456202979 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 1.473e-04 Time for diagonalization 0.157 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 0.330 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:3.566,.0136,-.1992;-.6863,2.2803,.399;-.6713,-2.3017,.32;-.7531,-.0108,.3402;1.2951,-1.1776,.074;1.2868,1.1785,.1139;-2.119,2.4146,.5185;-2.103,-2.4475,.4383;-.0449,1.1116,.2805;-.0371,-1.1255,.2423;-2.8528,2.317,-.8112;-2.8427,-2.2902,-.8824;1.8551,.0037,.0209;-2.484,1.6488,1.2023;-2.3155,3.379,.9886;-2.2935,-3.4338,.8631;-2.4691,-1.7167,1.159;-.1152,3.1004,.2889;-.0953,-3.1143,.1844;-2.6874,1.3433,-1.2706;-3.9259,2.4427,-.6646;-2.5176,3.0852,-1.5083;-3.9146,-2.4281,-.7374;-2.6836,-1.2947,-1.2947;-2.5065,-3.0226,-1.6165; 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:3.566,.0136,-.1992;-.6863,2.2803,.399;-.6713,-2.3017,.32;-.7531,-.0108,.3402;1.2951,-1.1776,.074;1.2868,1.1785,.1139;-2.119,2.4146,.5185;-2.103,-2.4475,.4383;-.0449,1.1116,.2805;-.0371,-1.1255,.2423;-2.8528,2.317,-.8112;-2.8427,-2.2902,-.8824;1.8551,.0037,.0209;-2.484,1.6488,1.2023;-2.3155,3.379,.9886;-2.2935,-3.4338,.8631;-2.4691,-1.7167,1.159;-.1152,3.1004,.2889;-.0953,-3.1143,.1844;-2.6874,1.3433,-1.2706;-3.9259,2.4427,-.6645;-2.5176,3.0852,-1.5083;-3.9146,-2.4281,-.7374;-2.6836,-1.2947,-1.2947;-2.5065,-3.0226,-1.6165; -1008.04286389 908.84562030 -1916.88848419 -3182.69715029 1265.80866610 -2013.13089350 1005.08802961 2.00293988 52.999815795174 52.999815795174 105.999631590347 -74.178645412803 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 -2764.9285 -393.2125 -393.2122 -392.1327 -392.1321 -392.1237 -283.0510 -282.7625 -282.7623 -280.7964 -280.7958 -279.5141 -279.5083 -260.2181 -199.0512 -198.8265 -198.7981 -31.7085 -29.8572 -29.1611 -27.5136 -27.0592 -25.7773 -24.0157 -23.9362 -21.4898 -21.2347 -20.2565 -19.4972 -18.4596 -18.3207 -16.3560 -16.2231 -15.8882 -15.7004 -14.9957 -14.6286 -14.5208 -14.4174 -14.0302 -13.2748 -13.0492 -12.8929 -12.7664 -12.3960 -12.3059 -12.1834 -11.1202 -10.4499 -9.9688 -9.9064 -9.3198 -8.8987 1.5605 2.0545 2.9002 3.2561 3.4957 3.8744 3.9653 4.2373 4.3690 4.7571 4.8888 5.3187 5.3220 5.4948 5.7508 6.0378 6.3078 6.3717 6.5161 6.7875 7.1098 7.4014 7.5749 7.5826 7.8543 7.8995 8.2297 8.4261 9.0222 9.1906 9.4659 9.5609 9.5783 10.1896 10.2605 10.8067 10.8348 11.0093 11.2929 11.3261 11.6063 11.6828 11.9415 12.1859 12.3292 12.4313 12.5371 12.7736 12.8944 13.0889 13.1106 13.4213 13.5550 13.5941 13.6679 13.9191 13.9701 14.2356 14.4481 14.5964 14.6616 14.8586 14.8682 14.9926 15.7535 15.9229 16.0574 16.1334 16.2737 16.3804 16.7255 17.0111 17.0855 17.1216 17.5604 17.8856 18.2690 18.4965 18.5797 18.8002 18.8700 19.3896 19.5479 19.7040 19.7529 19.9464 20.0841 20.2937 20.5902 21.1395 21.1567 21.5749 22.1322 22.6882 22.8208 22.9647 23.3830 24.0660 24.0938 24.3425 24.5740 24.9138 24.9257 25.4709 25.9124 25.9249 26.4700 26.5939 27.2038 27.4893 27.6280 27.8385 28.1205 28.3840 28.6935 28.8027 28.9070 29.3151 29.6307 29.9220 30.1207 30.3787 30.4335 31.2942 31.7722 32.2063 32.2682 32.6962 32.8748 33.0902 33.6767 33.7130 33.7683 34.1237 34.3291 34.6274 35.2234 35.2529 36.0921 36.3005 36.5923 37.0465 37.1322 38.0716 38.3861 38.5142 38.8024 39.0630 39.1986 39.5984 39.6711 39.8603 39.9283 40.3261 40.8040 40.9151 41.2048 41.3493 41.6266 41.7388 41.7493 42.2609 42.2658 42.4021 42.5060 42.9960 43.0276 43.4672 43.6046 44.0882 44.5760 44.6214 44.8473 44.9639 45.0794 45.4026 46.1080 46.3429 46.7648 46.9262 47.0294 47.5666 47.8392 48.0424 48.1607 48.3412 48.7123 49.8596 50.1617 50.4422 50.5304 50.9420 51.2306 51.3740 52.2799 52.5444 52.6557 53.0513 53.3910 53.7417 53.9200 55.0251 55.3273 55.5437 55.9848 56.3671 56.8966 57.3292 57.4811 57.7372 58.1772 59.0526 59.2933 59.8512 60.1365 60.3858 60.4798 61.3545 61.6843 62.3239 62.4873 62.6705 63.0732 63.3221 63.6627 64.2896 64.3180 64.8473 65.1090 65.9227 66.3762 66.8436 67.0888 67.2806 68.1634 68.3394 69.3668 69.5036 70.4232 70.5289 70.9962 71.5576 71.9942 72.0150 72.8673 73.1129 73.1460 73.4907 73.9471 74.0012 74.5870 74.8953 75.8179 76.0985 77.0482 77.7184 77.9027 78.5371 78.8713 79.2016 79.3170 79.5829 80.1854 80.6093 80.6661 80.9909 81.2779 81.4364 81.7134 82.2890 82.3447 82.4073 83.6294 83.6883 83.8594 83.9274 84.8427 84.9956 85.1810 85.2274 85.3752 85.5252 85.5860 85.9671 86.1068 86.1386 86.3131 86.7997 87.1005 87.3265 87.7399 87.8306 87.9509 88.2480 88.5489 88.6238 88.9186 88.9304 89.2919 89.4858 89.6364 89.7150 90.6519 90.6620 91.1164 91.6371 92.2916 92.5025 92.6714 92.8601 93.0663 93.5938 94.0269 94.0873 94.1967 95.2952 95.4463 96.1950 96.3847 97.2344 97.4516 97.5657 97.9269 98.0856 98.1583 98.3028 98.3708 98.6263 99.0617 99.1342 99.9654 100.0922 100.4526 100.7286 101.0203 101.4677 101.4859 101.9178 102.1555 102.5311 103.1414 103.3813 103.8114 104.5631 104.7901 105.0168 105.5927 105.9844 106.1043 106.2369 106.5945 106.6322 107.1898 107.3904 107.6373 108.0424 108.1169 108.4139 108.4683 108.9575 109.2137 109.3944 109.7915 110.2291 110.8081 110.9312 111.3923 111.4546 111.7979 112.5609 112.6177 112.7792 112.9403 113.3922 113.6819 113.7145 114.0916 114.1248 114.3341 114.9002 114.9827 115.1275 115.9071 116.0954 116.3678 117.2714 117.4271 117.7804 117.9697 118.5280 119.4436 119.6396 120.1710 120.3322 120.6514 121.1126 121.4954 121.5874 121.7401 122.4091 122.6457 122.9587 123.1035 123.5404 125.1542 126.3486 126.7378 126.7834 127.0620 127.5973 128.4134 128.7888 129.2969 129.9018 130.3436 130.7488 130.9236 131.3252 131.9030 132.3366 132.8664 132.9053 133.2570 133.5662 134.5844 134.8225 135.1365 135.1834 135.7460 136.2190 136.3450 136.9987 138.3328 138.3754 138.6053 138.8799 139.4037 139.4790 139.8536 140.2273 140.5828 140.9777 141.1832 141.6124 141.8852 142.4898 142.8296 143.1239 143.7177 144.0173 144.2334 144.5207 145.3355 146.0780 146.2524 146.2731 146.8635 147.2382 147.8023 147.9978 148.2848 148.3928 148.6180 148.6522 148.9611 148.9781 149.7766 150.1740 150.4649 150.5364 150.8110 151.1756 152.0029 152.3091 152.6357 152.8220 153.2367 153.5701 153.6589 154.0944 154.6946 155.1682 155.2699 156.0888 156.1474 156.8278 157.1316 157.5445 158.0999 158.3804 158.7959 159.0659 159.8504 160.8122 161.3100 161.3728 162.9721 165.1499 166.4052 166.9358 171.4620 172.1726 173.6048 176.8466 179.1671 180.7141 186.4982 192.0086 221.8774 222.6703 223.7437 225.9043 229.0697 295.1799 297.1415 312.3331 627.5693 639.6726 640.7384 640.8041 642.9671 645.8586 646.5936 707.0065 884.3520 885.7545 892.7993 903.8455 908.3081 -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 -0.043259 -0.208999 -0.209105 -0.446884 -0.352234 -0.352197 0.004847 0.004529 0.397223 0.397443 -0.240726 -0.239913 0.177304 0.079624 0.085223 0.085191 0.079383 0.148639 0.148673 0.086401 0.079698 0.076723 0.079545 0.086515 0.076357 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 17.0433 7.2090 7.2091 7.4469 7.3522 7.3522 5.9952 5.9955 5.6028 5.6026 6.2407 6.2399 5.8227 0.9204 0.9148 0.9148 0.9206 0.8514 0.8513 0.9136 0.9203 0.9233 0.9205 0.9135 0.9236 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 -0.0433 -0.2090 -0.2091 -0.4469 -0.3522 -0.3522 0.0048 0.0045 0.3972 0.3974 -0.2407 -0.2399 0.1773 0.0796 0.0852 0.0852 0.0794 0.1486 0.1487 0.0864 0.0797 0.0767 0.0795 0.0865 0.0764 1.2589 3.1859 3.1856 2.9587 2.9923 2.9921 3.8809 3.8812 4.2012 4.2013 3.9051 3.9033 4.4794 1.0169 0.9981 0.9982 1.0167 1.0372 1.0372 1.0061 1.0106 1.0115 1.0107 1.0064 1.0118 1.2589 3.1859 3.1856 2.9587 2.9923 2.9921 3.8809 3.8812 4.2012 4.2013 3.9051 3.9033 4.4794 1.0169 0.9981 0.9982 1.0167 1.0372 1.0372 1.0061 1.0106 1.0115 1.0107 1.0064 1.0118 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 1.2230 0.9218 1.2675 0.9752 0.9225 1.2670 0.9752 1.4104 1.4105 1.3757 1.5498 1.3755 1.5497 0.9429 0.9912 0.9940 0.9423 0.9940 0.9916 0.9914 0.9904 0.9930 0.9905 0.9914 0.9930 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 -0.009225432 -1008.052089322899 -31.40400 29.62488 -1.77913 -0.02050 0.01353 -0.00697 -2.26177 2.37033 0.10856 1.78245 4.53063