Orca 5.0.4 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 Cl O O N 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 1 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 225.5868999999999 AuxInfo=1/0/N:8,9,15,16,13,14,10,6,11,12,7,5,1,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:30nClOO1NCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;;s2s5;s3s4s5;s5;s5;s4;s10;s1s11;s11;s12;s13;s14s15;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s13;s14;s15;s16;/rC:.7789,1.0934,1.699;-1.2814,-.241,-1.5555;-1.8825,-1.1052,1.7276;-.9358,-.7679,-.3216;-3.0545,.096,-.0729;-2.2955,.7076,-1.2463;-1.9165,-.6694,.6012;-3.6416,1.1311,.8709;-4.1182,-.903,-.5318;.3895,-1.2867,-.2032;1.4377,-.2618,-.5505;1.6829,.8544,.2444;2.1885,-.4064,-1.7103;2.6477,1.7886,-.0976;3.1581,.5164,-2.0671;3.3866,1.6169,-1.2572;-2.8956,.851,-2.1451;-1.8397,1.6645,-.9608;-4.0723,.6489,1.7474;-2.8831,1.8333,1.2185;-4.4308,1.701,.3774;-4.9471,-.3804,-1.0125;-3.7198,-1.6255,-1.2452;-4.5187,-1.4561,.3177;.5145,-2.1631,-.8467;.4837,-1.6272,.8293;2.0008,-1.2623,-2.3469;2.8192,2.6423,.5434;3.7287,.3786,-2.9754;4.1402,2.3461,-1.5227; 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 940 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 126 Dim 703 ENuc 1260.4234970141 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 7.724e-06 Time for diagonalization 0.159 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.113 sec Total time needed 0.274 sec 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 225.5868999999999 AuxInfo=1/0/N:8,9,15,16,13,14,10,6,11,12,7,5,1,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:30nClOO1NCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;;s2s5;s3s4s5;s5;s5;s4;s10;s1s11;s11;s12;s13;s14s15;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s13;s14;s15;s16;/rC:.7789,1.0934,1.699;-1.2814,-.241,-1.5555;-1.8825,-1.1052,1.7276;-.9358,-.7679,-.3216;-3.0545,.096,-.0729;-2.2955,.7076,-1.2463;-1.9165,-.6694,.6012;-3.6416,1.1311,.8709;-4.1182,-.903,-.5318;.3895,-1.2867,-.2032;1.4377,-.2618,-.5505;1.6829,.8544,.2444;2.1885,-.4064,-1.7103;2.6477,1.7886,-.0976;3.1581,.5164,-2.0671;3.3866,1.6169,-1.2572;-2.8956,.851,-2.1451;-1.8397,1.6645,-.9608;-4.0723,.6489,1.7474;-2.8831,1.8333,1.2185;-4.4308,1.701,.3774;-4.9471,-.3804,-1.0125;-3.7198,-1.6255,-1.2452;-4.5187,-1.4561,.3177;.5145,-2.1631,-.8467;.4837,-1.6272,.8293;2.0008,-1.2623,-2.3469;2.8192,2.6423,.5434;3.7287,.3786,-2.9754;4.1402,2.3461,-1.5227; 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 4 225.5868999999999 AuxInfo=1/0/N:8,9,15,16,13,14,10,6,11,12,7,5,1,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:30nClOO1NCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;;s2s5;s3s4s5;s5;s5;s4;s10;s1s11;s11;s12;s13;s14s15;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s13;s14;s15;s16;/rC:.7789,1.0934,1.699;-1.2814,-.241,-1.5555;-1.8825,-1.1052,1.7276;-.9358,-.7679,-.3216;-3.0545,.096,-.0729;-2.2955,.7076,-1.2463;-1.9165,-.6694,.6012;-3.6416,1.1311,.8709;-4.1182,-.903,-.5318;.3895,-1.2867,-.2032;1.4377,-.2618,-.5505;1.6829,.8544,.2444;2.1885,-.4064,-1.7103;2.6477,1.7886,-.0976;3.1581,.5164,-2.0671;3.3866,1.6169,-1.2572;-2.8956,.851,-2.1451;-1.8397,1.6645,-.9608;-4.0723,.6489,1.7474;-2.8831,1.8333,1.2185;-4.4308,1.701,.3774;-4.9471,-.3804,-1.0125;-3.7198,-1.6255,-1.2452;-4.5187,-1.4561,.3177;.5145,-2.1631,-.8467;.4837,-1.6272,.8293;2.0008,-1.2623,-2.3469;2.8192,2.6423,.5434;3.7287,.3786,-2.9754;4.1402,2.3461,-1.5227; -1131.14063222 1260.42349701 -2391.56412924 -4051.18171199 1659.61758275 -2258.75474775 1127.61411553 2.00312741 62.999907457010 62.999907457010 125.999814914020 -86.132265763860 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.2212 -524.8357 -522.3076 -394.5437 -282.3044 -281.5967 -281.2762 -281.1316 -280.4634 -280.3735 -280.1765 -280.1451 -280.1418 -280.0557 -279.5738 -279.4805 -260.4931 -199.3296 -199.0954 -199.0806 -33.9650 -31.2365 -28.0251 -27.2212 -26.1943 -25.8601 -24.5652 -23.4018 -22.6628 -22.1867 -22.0651 -20.0052 -19.7856 -18.9848 -18.5169 -17.3030 -16.8141 -16.5391 -16.2135 -15.5624 -15.4379 -15.0705 -14.7876 -14.6691 -14.5416 -14.1489 -13.9429 -13.9124 -13.5757 -13.2273 -12.9538 -12.7638 -12.5939 -12.3845 -12.3502 -11.9777 -11.9357 -11.3121 -11.0853 -9.7308 -9.4409 -9.1597 -8.6110 1.2581 1.3160 2.7715 3.0104 3.1868 3.5783 3.8825 4.0932 4.3431 4.4672 4.6628 4.8790 5.0422 5.0951 5.1935 5.2980 5.5913 5.6343 5.8141 6.0113 6.0432 6.1957 6.2677 6.5375 6.7055 6.9043 7.1691 7.3953 7.5619 7.7636 7.9471 8.1997 8.2918 8.5710 8.7063 8.8868 9.1511 9.2333 9.4221 9.7753 9.9472 10.0909 10.1679 10.3715 10.4762 10.5039 10.8500 11.0401 11.1124 11.2798 11.4342 11.6549 11.7054 11.8349 11.9637 12.2149 12.3700 12.5508 12.6484 12.7463 12.9923 13.1470 13.2030 13.5204 13.5922 13.6600 13.8487 13.9242 14.0596 14.2567 14.3209 14.3691 14.5524 14.7033 14.8047 15.0044 15.1041 15.3561 15.6063 15.6574 15.8629 16.0104 16.1616 16.3464 16.5575 16.7088 17.0182 17.3024 17.6417 17.8810 18.0002 18.2186 18.2832 18.5763 18.7478 18.9250 19.1193 19.4967 19.8041 19.9753 20.0483 20.2718 20.7593 20.8062 21.0023 21.1702 21.5152 21.6963 21.7657 22.0814 22.5429 22.6901 22.9149 23.3079 23.4101 23.7639 24.0316 24.1779 24.2046 24.4985 24.6156 25.0181 25.2453 25.3246 25.5353 25.7066 25.9864 26.1117 26.4827 26.6877 27.0153 27.2874 27.6515 27.7083 27.9602 28.0890 28.2679 28.4118 28.7979 28.9730 29.1208 29.3005 29.4676 29.8623 30.0271 30.2240 30.3537 30.5901 30.6323 31.1490 31.4037 31.5921 31.8687 32.2107 32.5440 32.8516 32.9636 33.1725 33.3062 33.3306 33.5534 33.7179 34.1003 34.1948 34.3282 34.5539 34.7604 35.1622 35.4175 35.5750 35.6553 35.9398 35.9892 36.6626 36.8226 36.8469 37.1897 37.4852 37.6743 37.9587 38.1688 38.2019 38.4354 38.6997 38.9079 39.3256 39.3893 39.5625 39.7007 40.2258 40.3161 40.7399 40.9233 41.2573 41.4904 41.5604 41.7212 42.1645 42.2859 42.5018 42.7693 43.0460 43.0928 43.6831 43.8318 43.9278 44.1913 44.3390 44.5976 44.8182 44.9311 45.1422 45.4879 45.6019 45.8522 46.1630 46.3056 46.5797 46.8948 47.0223 47.4619 47.7652 47.8475 47.9266 48.4620 48.8136 49.1260 49.2780 49.5977 49.8897 50.2259 50.6824 50.9729 51.5575 51.8991 52.1876 52.3081 52.6434 52.9381 53.7023 53.8128 54.3696 54.8460 54.9179 55.3373 55.6626 55.7595 56.3677 56.5926 56.7972 56.9561 57.1271 57.7986 57.9630 58.4320 58.5728 58.7351 59.0407 59.1847 59.4970 60.2698 60.4724 61.0102 61.3984 61.7482 61.9401 62.0752 62.6653 63.1121 63.4967 63.8732 64.0586 64.2552 64.7412 64.8565 65.0751 65.4430 65.7395 65.9498 66.0884 66.3010 66.5571 67.0425 67.6083 67.8264 68.2715 68.8066 69.0174 69.4531 69.8964 70.3802 70.9471 71.5183 71.6190 71.9908 72.3967 72.6659 72.8399 73.3405 73.9135 74.4027 74.7677 75.0418 75.5737 75.6359 76.0456 76.1958 76.4027 76.5601 76.7835 77.4101 77.5368 78.0386 78.1842 78.2899 78.5577 78.6546 78.9419 79.1086 79.3079 79.5219 79.7473 79.9849 80.2677 80.6250 80.8400 80.9505 81.1791 81.5294 81.6158 81.8328 81.9383 82.2147 82.3198 82.7250 83.0513 83.3239 83.3986 83.5543 84.0733 84.1004 84.7408 84.8860 84.9448 85.2179 85.4257 85.5741 85.7021 86.0018 86.1948 86.4778 86.7054 86.9176 87.3309 87.7314 88.0299 88.2265 88.4494 88.5452 88.6688 88.7563 88.9247 89.0751 89.3567 89.6020 89.8964 90.1160 90.2338 90.5134 90.7296 91.1386 91.1867 91.5035 91.8042 91.9557 92.0573 92.3547 92.4573 92.8032 92.9473 93.2401 93.4088 93.9412 94.0603 94.2948 94.4211 94.6868 94.8030 94.9293 95.2711 95.3302 95.5367 95.7493 95.9852 96.5990 96.7063 96.9346 97.1145 97.2701 97.4587 97.7853 98.0213 98.2940 98.6809 98.8936 99.0977 99.2746 99.7209 99.8599 100.0751 100.2623 100.4332 100.9613 101.2050 101.6148 101.6797 101.9000 102.3500 102.7549 102.9947 103.2592 103.3854 103.8872 103.9747 104.0194 104.2628 104.7937 104.9090 105.2702 105.3703 105.5422 105.7016 105.9810 106.2249 106.3464 106.8309 106.9329 107.1512 107.3613 107.6524 108.0075 108.3850 108.9550 109.2181 109.4611 109.9955 110.1591 110.4583 110.6938 110.9910 111.4244 111.7617 111.8139 112.1516 112.3161 112.6866 112.7663 113.1214 113.3351 113.5541 113.8153 113.9201 114.1276 114.3556 114.7712 114.9310 115.2879 115.9185 116.0354 116.3218 116.4757 116.7748 116.9514 117.1843 117.3377 117.4460 117.5447 117.6746 117.9263 117.9965 118.1787 118.3644 118.7153 118.8481 119.2660 119.3594 119.7817 119.8581 120.0934 120.3489 120.9039 121.6193 121.6796 121.9587 122.1724 122.8051 122.8943 123.0537 124.5933 124.6730 124.8361 126.0067 126.2330 126.5904 126.9507 127.0953 127.7220 128.3538 128.7936 129.0213 129.0528 129.2319 129.4010 129.5886 129.6046 130.4493 130.9578 131.1905 131.5573 131.6648 132.0200 132.2962 132.5695 133.0644 133.2333 133.4098 133.6130 134.1732 134.2676 134.9435 135.0696 135.3184 135.7908 136.0506 136.9936 137.2533 137.7901 138.1175 138.7404 139.5128 139.8010 140.7617 141.6272 141.9182 142.3135 142.7900 143.0598 143.6152 143.7890 144.3577 145.0663 145.4385 145.8029 145.9024 146.1682 146.1825 146.3058 146.6261 147.1836 147.5117 147.5672 148.0894 148.6849 148.7323 149.3824 149.9208 150.1181 150.5160 150.6314 151.0029 151.1139 151.3936 151.8218 152.2770 152.7489 153.1425 153.8931 154.8645 155.3144 155.8337 156.3941 156.6587 156.9129 157.7064 157.9958 158.2973 158.6045 159.0344 159.2659 159.6732 159.8714 161.0046 163.4049 164.2103 165.3855 166.3578 167.0267 167.6231 168.6566 169.9414 173.3151 176.8322 177.9828 179.9370 181.2653 182.2506 187.2091 188.5502 189.7937 190.7249 191.9769 195.2647 197.1940 197.9420 203.2178 215.4391 223.5964 224.2925 225.1773 228.1494 230.8047 296.1432 299.8123 313.4249 611.1161 624.3145 628.5369 633.2515 634.8777 636.2925 637.3002 643.2574 645.7517 647.2328 650.2798 655.7681 716.8598 898.9744 1201.5992 1210.2568 -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 Cl O O N 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 -0.061335 -0.248668 -0.380153 0.045527 0.193883 -0.034669 0.133717 -0.284146 -0.319027 -0.067854 0.023921 0.015610 -0.108267 -0.131279 -0.126098 -0.123363 0.086972 0.079815 0.103753 0.087125 0.091961 0.088392 0.106169 0.110314 0.098124 0.136765 0.107325 0.120067 0.127147 0.128272 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 Cl O O N 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 17.0613 8.2487 8.3802 6.9545 5.8061 6.0347 5.8663 6.2841 6.3190 6.0679 5.9761 5.9844 6.1083 6.1313 6.1261 6.1234 0.9130 0.9202 0.8962 0.9129 0.9080 0.9116 0.8938 0.8897 0.9019 0.8632 0.8927 0.8799 0.8729 0.8717 17.0000 8.0000 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 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 -0.0613 -0.2487 -0.3802 0.0455 0.1939 -0.0347 0.1337 -0.2841 -0.3190 -0.0679 0.0239 0.0156 -0.1083 -0.1313 -0.1261 -0.1234 0.0870 0.0798 0.1038 0.0871 0.0920 0.0884 0.1062 0.1103 0.0981 0.1368 0.1073 0.1201 0.1271 0.1283 1.2727 1.9020 2.1548 3.0389 3.7280 4.0199 4.3494 3.9506 3.9276 3.8761 3.5905 3.9871 3.9761 4.0003 3.9755 3.9655 0.9972 1.0043 1.0158 1.0115 1.0016 1.0024 1.0050 1.0090 1.0024 1.0174 1.0118 1.0141 1.0003 0.9986 1.2727 1.9020 2.1548 3.0389 3.7280 4.0199 4.3494 3.9506 3.9276 3.8761 3.5905 3.9871 3.9761 4.0003 3.9755 3.9655 0.9972 1.0043 1.0158 1.0115 1.0016 1.0024 1.0050 1.0090 1.0024 1.0174 1.0118 1.0141 1.0003 0.9986 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.1135 0.8252 0.9724 2.0426 1.2337 0.9068 0.9497 0.9376 0.9516 0.9237 0.9756 0.9989 0.9796 0.9806 0.9942 0.9934 0.9779 0.9863 0.9098 0.9971 1.0008 1.3108 1.3846 1.4295 1.4610 0.9615 1.4351 0.9697 1.4291 0.9768 0.9727 0 11 1 3 1 5 2 6 3 6 3 9 4 5 4 6 4 7 4 8 5 16 5 17 7 18 7 19 7 20 8 21 8 22 8 23 9 10 9 24 9 25 10 11 10 12 11 13 12 14 12 26 13 15 13 27 14 15 14 28 15 29 -0.014874492 -1131.155506716701 -13.11255 13.34875 0.23620 -0.54268 1.08506 0.54238 -8.72425 7.38410 -1.34015 1.46491 3.72351