Orca 5.0.2 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 25 26 27 28 Cl Cl Cl Cl Cl O C C C C C C C C C C C C C C H H H H H H H H H 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 361.4141999999998 AuxInfo=1/0/N:11,13,12,14,15,17,16,18,8,9,19,20,7,10,4,5,1,2,3,6/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:29nClClClClClOCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s7;s7;s1s2s3s7;s8;s9;s8;s9;s11;s12;s13;s14;s4s15s17;s5s16s18;s11;s12;s13;s14;s6;s15;s16;s17;s18;/rC:.3258,-1.8583,-1.8333;-1.1651,-3.1732,.2686;1.6656,-2.8613,.4755;-5.0264,2.5432,-.1899;4.661,2.9403,-.3787;.0122,-1.0294,2.0484;-.0147,-.7159,.6874;-1.317,.0265,.3714;1.1699,.2031,.4169;.192,-2.0702,-.086;-2.2443,-.2798,-.6164;2.2614,.226,1.278;-1.5709,1.1328,1.1859;1.1742,1.0487,-.6875;-3.3866,.4907,-.789;3.3372,1.0652,1.0368;-2.7017,1.9087,1.0222;2.2456,1.8866,-.9424;-3.6114,1.5817,.028;3.3253,1.8899,-.0751;-2.1136,-1.1177,-1.2819;2.2848,-.4072,2.1524;-.8635,1.4047,1.9583;.326,1.0769,-1.3577;-.7986,-1.4952,2.2793;-4.0963,.2334,-1.5628;4.1794,1.0766,1.7146;-2.8734,2.7636,1.6613;2.2341,2.5394,-1.8039; 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 1089 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 186 Dim 801 ENuc 2267.8451064665 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 5.931e-06 Time for diagonalization 0.262 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.224 sec Total time needed 0.490 sec 17 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 361.4141999999998 AuxInfo=1/0/N:11,13,12,14,15,17,16,18,8,9,19,20,7,10,4,5,1,2,3,6/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:29nClClClClClOCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s7;s7;s1s2s3s7;s8;s9;s8;s9;s11;s12;s13;s14;s4s15s17;s5s16s18;s11;s12;s13;s14;s6;s15;s16;s17;s18;/rC:.3258,-1.8583,-1.8333;-1.1651,-3.1732,.2686;1.6656,-2.8613,.4755;-5.0264,2.5432,-.1899;4.661,2.9403,-.3787;.0122,-1.0294,2.0484;-.0147,-.7159,.6874;-1.317,.0265,.3714;1.1699,.2031,.4169;.192,-2.0702,-.086;-2.2443,-.2798,-.6164;2.2614,.226,1.278;-1.5709,1.1328,1.1859;1.1742,1.0487,-.6875;-3.3866,.4907,-.789;3.3372,1.0652,1.0368;-2.7017,1.9087,1.0222;2.2456,1.8866,-.9424;-3.6114,1.5816,.028;3.3253,1.8899,-.0751;-2.1136,-1.1177,-1.2819;2.2848,-.4072,2.1524;-.8635,1.4047,1.9582;.326,1.0769,-1.3577;-.7986,-1.4952,2.2793;-4.0963,.2334,-1.5628;4.1794,1.0766,1.7146;-2.8734,2.7636,1.6613;2.2341,2.5394,-1.8039; 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 4 361.4141999999998 AuxInfo=1/0/N:11,13,12,14,15,17,16,18,8,9,19,20,7,10,4,5,1,2,3,6/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:29nClClClClClOCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s7;s7;s1s2s3s7;s8;s9;s8;s9;s11;s12;s13;s14;s4s15s17;s5s16s18;s11;s12;s13;s14;s6;s15;s16;s17;s18;/rC:.3258,-1.8583,-1.8333;-1.1651,-3.1732,.2686;1.6656,-2.8613,.4755;-5.0264,2.5432,-.1899;4.661,2.9403,-.3787;.0122,-1.0294,2.0484;-.0147,-.7159,.6874;-1.317,.0265,.3714;1.1699,.2031,.4169;.192,-2.0702,-.086;-2.2443,-.2798,-.6164;2.2614,.226,1.278;-1.5709,1.1328,1.1859;1.1742,1.0487,-.6875;-3.3866,.4907,-.789;3.3372,1.0652,1.0368;-2.7017,1.9087,1.0222;2.2456,1.8866,-.9424;-3.6114,1.5817,.028;3.3253,1.8899,-.0751;-2.1136,-1.1177,-1.2819;2.2848,-.4072,2.1524;-.8635,1.4047,1.9583;.326,1.0769,-1.3577;-.7986,-1.4952,2.2793;-4.0963,.2334,-1.5628;4.1794,1.0766,1.7146;-2.8734,2.7636,1.6613;2.2341,2.5394,-1.8039; -2915.21758264 2267.84510647 -5183.06268910 -8526.50541013 3343.44272103 -5824.59258644 2909.37500380 2.00200819 93.000008944783 93.000008944783 186.000017889566 -165.759392637314 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.9189 -2765.9082 -2765.6883 -2765.4226 -2765.2953 -524.2586 -285.1494 -282.9079 -281.7971 -281.6623 -280.7246 -280.5161 -280.4295 -280.3815 -280.3683 -280.3632 -280.2778 -280.2202 -280.2137 -280.1949 -261.2016 -261.1936 -260.9721 -260.6954 -260.5681 -200.0496 -200.0460 -199.8280 -199.7921 -199.7834 -199.7776 -199.7765 -199.5542 -199.5531 -199.5308 -199.4031 -199.2954 -199.2860 -199.1683 -199.1591 -32.5302 -29.2940 -28.0102 -27.8547 -26.7198 -26.4139 -26.2319 -26.0827 -24.6986 -24.2633 -24.1078 -23.4363 -22.2923 -20.5759 -20.3469 -19.9792 -19.7000 -19.0542 -18.0926 -17.4298 -17.3236 -16.4119 -16.1338 -16.0194 -15.7314 -15.7085 -15.5434 -15.0345 -14.9440 -14.7704 -14.6494 -14.0856 -13.9495 -13.7262 -13.1796 -12.9436 -12.7066 -12.6574 -12.5941 -12.3102 -12.2089 -12.0379 -11.9020 -11.5649 -11.4134 -11.2943 -11.2193 -11.1244 -10.9170 -9.9718 -9.7517 -9.4297 -9.0405 0.7455 0.9547 1.0766 1.3840 1.5690 2.2958 2.4195 2.8381 2.9406 3.3123 4.0006 4.1399 4.2533 4.3772 4.5820 4.7755 5.1302 5.1394 5.3897 5.4483 5.6392 5.7886 6.2410 6.4720 6.6373 6.8970 7.1370 7.2734 7.4648 7.5628 7.6466 7.7725 7.9255 7.9812 8.0676 8.3797 8.5630 8.6420 8.6814 8.8533 8.9803 9.0111 9.1819 9.2819 9.4133 9.4683 9.6333 9.7506 9.9070 9.9828 10.2553 10.3090 10.4159 10.4709 10.8294 10.9798 11.0687 11.1422 11.2268 11.4888 11.5796 11.7004 11.7239 11.8468 11.9761 12.0601 12.2004 12.2595 12.3211 12.3581 12.4609 12.5580 12.6697 12.7980 12.8518 13.0117 13.1341 13.1723 13.2512 13.3737 13.4738 13.6738 13.7399 13.9062 14.0386 14.2263 14.2767 14.3506 14.5682 14.8707 15.0920 15.1331 15.3946 15.5612 15.7802 16.0781 16.1540 16.4257 16.5297 16.6061 16.8451 17.1075 17.2294 17.4174 17.5397 17.6442 17.7577 17.9173 17.9494 18.1314 18.5886 18.7948 19.0186 19.0801 19.1841 19.3482 19.7489 19.8774 20.0787 20.1868 20.3087 20.7414 20.9612 21.0091 21.2227 21.3791 21.4687 21.6630 21.7561 21.9307 22.0864 22.1182 22.2344 22.3654 22.6086 22.6675 22.8287 22.9337 23.1478 23.2838 23.4133 23.7288 23.9223 24.0145 24.1689 24.3292 24.5546 24.8784 25.2266 25.5585 25.6848 25.7673 26.0695 26.3515 26.5121 26.7268 26.9485 27.1373 27.5038 27.5214 27.7849 28.1149 28.4646 28.6820 28.7670 29.0095 29.2484 29.4613 29.7756 29.9317 30.2403 30.4837 30.5867 30.7258 30.8088 31.0429 31.2285 31.5728 31.6017 31.9971 32.0311 32.3025 32.5692 32.7320 33.0503 33.2828 33.5891 33.9909 34.2874 34.3968 34.5250 34.9908 35.1424 35.3748 35.4861 35.8499 36.1039 36.1625 36.3584 36.6519 36.7935 36.9940 37.3640 37.6428 37.7194 37.9423 38.2048 38.2769 38.3860 38.5039 38.8145 39.1465 39.2434 39.4954 39.6209 39.8414 40.1211 40.3682 40.5674 40.7916 40.9491 41.1848 41.6782 41.7211 41.8327 42.3812 42.6845 43.0355 43.2475 43.3960 43.6066 43.8088 44.0937 44.3101 44.3953 44.7083 44.7250 45.2715 45.3479 46.0240 46.1472 46.5389 46.6778 47.1137 47.4202 47.5290 47.7314 48.0959 48.6605 48.7147 48.9085 49.1289 49.3423 49.5344 49.7110 49.8777 50.1678 50.4013 50.6961 50.7868 50.9818 51.1245 51.1576 51.3040 51.3589 51.6356 51.7568 51.9650 52.0649 52.0858 52.2624 52.5235 52.6772 52.7611 52.9142 53.1935 53.3634 53.5952 53.7865 53.8483 54.1302 54.4060 54.5644 54.6890 55.1018 55.3292 55.4925 55.7507 55.8429 56.1067 56.3395 56.5470 56.6412 56.7899 57.2231 57.3807 57.5040 57.5574 57.7450 57.9291 58.1595 58.2046 58.4659 58.5459 58.8733 59.0402 59.2975 59.3871 59.4806 59.5562 59.6798 59.8635 59.9443 60.1038 60.2256 60.5493 60.7780 60.9246 61.0528 61.4007 61.6211 61.6998 61.7560 62.1413 62.5305 62.6133 62.7343 62.8348 62.9237 63.0730 63.3014 63.4258 63.4897 63.7170 64.0185 64.0904 64.1446 64.4270 64.5495 64.7025 64.9527 65.0173 65.1728 65.2216 65.3120 65.4478 65.8977 65.9801 66.0940 66.3158 66.6777 66.7805 66.9997 67.2373 67.8462 67.9150 68.3695 68.8140 69.0286 69.5088 70.0060 70.2997 70.4417 71.0527 71.9556 72.4051 72.4847 72.5549 73.2048 73.4860 73.8665 74.1714 74.9134 75.1971 75.8093 75.8807 76.2911 76.8047 77.1501 77.3205 77.4568 77.6871 77.9015 78.2493 78.4467 79.0053 79.2005 79.2578 79.4622 79.6215 79.7576 80.0458 80.1306 80.4622 80.8489 80.9713 81.3099 81.6392 81.6954 81.9166 82.0936 82.3801 82.5381 82.5601 82.6608 83.0165 83.4029 83.4667 83.5482 83.9991 84.1943 84.4670 84.6147 84.8013 84.9892 85.0396 85.2342 85.3860 85.7200 85.8936 86.2872 86.3665 86.7039 86.7563 87.2735 87.5871 88.0166 88.0998 88.4338 88.6861 88.9105 88.9315 89.2095 89.2859 89.5837 89.9093 90.0902 90.2834 90.4374 90.7153 91.0259 91.1093 91.1837 91.5381 91.7268 91.8829 92.2886 92.3409 92.4238 92.5902 92.8793 93.2140 93.2728 93.5177 93.6714 93.9757 94.1465 94.4311 94.5489 94.9503 95.0844 95.5171 95.6746 95.9879 96.2200 96.3985 96.7780 96.8968 97.0379 97.3402 97.5925 97.6652 97.8780 98.1831 98.4014 98.6769 98.7857 99.0855 99.3006 99.4197 99.5555 99.9053 100.1681 100.3936 100.6489 100.6666 101.0491 101.2123 102.2792 102.5570 102.6735 103.1352 103.1525 103.4460 103.6654 104.2160 104.5841 104.7927 104.9941 105.3927 105.5195 105.7398 105.9796 106.1216 106.3572 106.6756 106.6880 106.9032 107.1761 107.2966 107.6080 107.6767 108.5407 108.9464 109.0958 109.2472 109.5959 109.7704 109.9161 110.0759 110.4012 110.5150 110.6629 111.0871 111.2318 111.6202 111.9151 112.2585 112.7250 112.9655 113.1954 113.7865 114.2231 114.2831 114.4539 114.7551 115.1649 115.2426 115.5605 116.0192 116.2440 116.8351 117.0819 117.4843 117.6927 117.8441 118.0181 118.2174 118.3495 118.4901 118.8480 119.0036 119.2302 119.5191 119.8135 120.0170 120.2364 120.5337 120.6782 121.0545 121.1366 121.3399 121.8222 122.3203 122.7223 122.9282 123.1341 123.5525 123.9658 124.8889 125.4765 125.8504 126.4275 127.0646 127.2822 127.9182 128.0846 128.3320 129.2161 129.8416 130.1633 130.9928 131.4374 131.4946 131.7642 131.8670 132.0638 132.7410 132.9407 133.1959 133.5421 133.7196 134.2181 135.2143 135.8923 137.3202 137.4556 137.9126 138.2813 138.7703 139.0783 139.4758 139.8572 140.4543 140.9401 142.9931 143.4841 144.3952 144.6261 145.2384 145.4557 145.9718 147.6733 148.0201 148.2489 148.3680 149.6833 150.3062 150.6953 151.4039 152.8535 155.1172 155.2245 156.3936 157.2001 157.3443 157.6826 157.8925 158.0994 158.5884 159.8677 160.1161 161.9078 162.9023 164.0095 167.3103 171.0332 171.3191 177.3840 177.7724 180.1080 184.3581 186.8698 187.3370 191.8378 195.4536 204.7054 208.3806 221.5108 221.6457 221.9559 222.4838 222.9167 223.0357 223.0941 223.3749 223.4826 223.5891 224.0441 225.0129 225.2647 225.9390 226.0346 226.3943 227.2700 227.4488 227.6218 227.6577 228.1297 229.1635 229.6495 229.7414 229.9372 294.8232 294.9513 295.1580 295.7660 297.1253 297.4428 297.5599 297.7022 298.7993 299.0886 310.9168 312.5618 312.7076 312.8447 313.7219 603.0368 615.8221 618.0692 624.0019 626.7929 631.5260 632.9888 633.9979 635.3622 635.7294 637.9229 638.0814 654.5230 655.6016 700.1095 703.2382 705.5479 713.5783 713.9433 1211.3073 -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 Cl Cl Cl Cl Cl O C C C C C C C C C C C C C C H H H H H H H H H -0.040375 -0.063175 -0.023156 -0.068854 -0.073360 -0.307344 0.414180 -0.088081 -0.028544 0.159153 -0.113731 -0.158321 -0.187032 -0.204372 -0.160211 -0.141541 -0.149699 -0.149470 0.110451 0.093601 0.109443 0.135931 0.129271 0.138756 0.179949 0.120434 0.120866 0.124535 0.120695 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 Cl Cl Cl Cl Cl O C C C C C C C C C C C C C C H H H H H H H H H 17.0404 17.0632 17.0232 17.0689 17.0734 8.3073 5.5858 6.0881 6.0285 5.8408 6.1137 6.1583 6.1870 6.2044 6.1602 6.1415 6.1497 6.1495 5.8895 5.9064 0.8906 0.8641 0.8707 0.8612 0.8201 0.8796 0.8791 0.8755 0.8793 17.0000 17.0000 17.0000 17.0000 17.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0404 -0.0632 -0.0232 -0.0689 -0.0734 -0.3073 0.4142 -0.0881 -0.0285 0.1592 -0.1137 -0.1583 -0.1870 -0.2044 -0.1602 -0.1415 -0.1497 -0.1495 0.1105 0.0936 0.1094 0.1359 0.1293 0.1388 0.1799 0.1204 0.1209 0.1245 0.1207 1.2694 1.2508 1.2809 1.2381 1.2334 2.1030 3.9155 3.6252 3.5817 4.4380 3.9356 4.0543 4.0977 4.0590 4.1226 4.0324 4.0266 4.0862 3.9327 3.9362 1.0606 1.0342 1.0196 0.9993 1.0640 1.0159 1.0140 1.0124 1.0144 1.2694 1.2508 1.2809 1.2381 1.2334 2.1030 3.9155 3.6252 3.5817 4.4380 3.9356 4.0543 4.0977 4.0590 4.1226 4.0324 4.0266 4.0862 3.9327 3.9362 1.0606 1.0342 1.0196 0.9993 1.0640 1.0159 1.0140 1.0124 1.0144 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 1.0975 1.0640 1.1658 1.0205 1.0151 1.0260 -0.1157 0.9922 0.9310 0.8782 0.9511 1.3076 1.4063 1.3698 1.3296 1.4880 0.9362 1.4766 0.9456 1.4921 0.9827 1.5086 0.9688 1.4266 0.9668 1.4024 0.9720 1.3802 0.9695 1.3974 0.9691 0 9 1 9 2 9 3 18 4 19 5 6 5 8 5 24 6 7 6 8 6 9 7 10 7 12 8 11 8 13 10 14 10 20 11 15 11 21 12 16 12 22 13 17 13 23 14 18 14 25 15 19 15 26 16 18 16 27 17 19 17 28 -0.018417231 -2915.235999868242 -2.23839 1.80729 -0.43110 8.89377 -9.08893 -0.19516 5.72696 -5.52753 0.19944 0.51353 1.30528