Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 29 30 31 32 Cl Cl S S P O O 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 H 1 1 2 2 3 4 4 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 330.1262609999999 AuxInfo=1/0/N:10,15,9,12,17,14,8,16,18,13,11,2,1,7,6,5,4,3/CRV:5.3,6.3,8.3,9.3,10.3,11.3,16.4,17.1/rA:33nClClSS1P4OOCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s5;s3;s8;s9;s6;s7;s1s11;s11;s12;s13;s14;s2s16s17;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s16;s17;/rC:-.6554,1.5812,-2.3992;-5.0239,1.5887,.7119;3.0572,-.979,-.9792;1.5203,-.7154,2.0607;1.5557,-.1965,.2095;.2269,-.6157,-.6547;1.6741,1.3627,-.1048;3.3624,-2.5655,-.1276;2.2812,-3.6091,-.3428;2.6366,-4.9208,.3439;-.9925,-.1009,-.3182;1.7491,2.3792,.9059;-1.5304,.9388,-1.0696;-1.7135,-.6197,.7464;.3737,2.8696,1.2906;-2.7772,1.4568,-.7578;-2.9576,-.1061,1.0688;-3.4771,.9347,.3166;3.5147,-2.3573,.9324;4.3173,-2.9004,-.5382;1.3338,-3.2379,.0518;2.1338,-3.7661,-1.4129;3.5707,-5.3353,-.0379;2.7484,-4.7863,1.4204;1.8583,-5.6664,.1852;2.2848,1.9994,1.7781;2.3434,3.1773,.4628;-1.2929,-1.4319,1.3221;-.213,2.0795,1.7594;.4657,3.686,2.0076;-.1718,3.2421,.4244;-3.1902,2.2623,-1.3476;-3.5152,-.5124,1.9003; 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 1057 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 823 ENuc 2151.9630319154 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 7.733e-06 Time for diagonalization 0.270 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.142 sec Total time needed 0.415 sec 17 17 16 16 15 8 8 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 1 330.1262609999999 AuxInfo=1/0/N:10,15,9,12,17,14,8,16,18,13,11,2,1,7,6,5,4,3/CRV:5.3,6.3,8.3,9.3,10.3,11.3,16.4,17.1/rA:33nClClSS1P4OOCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s5;s3;s8;s9;s6;s7;s1s11;s11;s12;s13;s14;s2s16s17;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s16;s17;/rC:-.6554,1.5812,-2.3992;-5.0239,1.5887,.7119;3.0572,-.979,-.9792;1.5203,-.7154,2.0607;1.5557,-.1965,.2095;.2269,-.6157,-.6547;1.6741,1.3627,-.1048;3.3625,-2.5655,-.1276;2.2812,-3.6091,-.3428;2.6366,-4.9208,.3439;-.9925,-.1009,-.3182;1.7491,2.3792,.9059;-1.5304,.9388,-1.0696;-1.7135,-.6197,.7464;.3737,2.8696,1.2906;-2.7772,1.4568,-.7578;-2.9576,-.1061,1.0688;-3.4771,.9347,.3166;3.5147,-2.3573,.9324;4.3173,-2.9004,-.5382;1.3338,-3.2379,.0518;2.1338,-3.7661,-1.4129;3.5707,-5.3353,-.0379;2.7484,-4.7863,1.4204;1.8583,-5.6664,.1852;2.2848,1.9994,1.7781;2.3434,3.1773,.4628;-1.2929,-1.4319,1.3221;-.213,2.0795,1.7594;.4657,3.686,2.0076;-.1718,3.2421,.4244;-3.1902,2.2623,-1.3476;-3.5152,-.5124,1.9003; 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 4 330.1262609999999 AuxInfo=1/0/N:10,15,9,12,17,14,8,16,18,13,11,2,1,7,6,5,4,3/CRV:5.3,6.3,8.3,9.3,10.3,11.3,16.4,17.1/rA:33nClClSS1P4OOCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s5;s3;s8;s9;s6;s7;s1s11;s11;s12;s13;s14;s2s16s17;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s16;s17;/rC:-.6554,1.5812,-2.3992;-5.0239,1.5887,.7119;3.0572,-.979,-.9792;1.5203,-.7154,2.0607;1.5557,-.1965,.2095;.2269,-.6157,-.6547;1.6741,1.3627,-.1048;3.3624,-2.5655,-.1276;2.2812,-3.6091,-.3428;2.6366,-4.9208,.3439;-.9925,-.1009,-.3182;1.7491,2.3792,.9059;-1.5304,.9388,-1.0696;-1.7135,-.6197,.7464;.3737,2.8696,1.2906;-2.7772,1.4568,-.7578;-2.9576,-.1061,1.0688;-3.4771,.9347,.3166;3.5147,-2.3573,.9324;4.3173,-2.9004,-.5382;1.3338,-3.2379,.0518;2.1338,-3.7661,-1.4129;3.5707,-5.3353,-.0379;2.7484,-4.7863,1.4204;1.8583,-5.6664,.1852;2.2848,1.9994,1.7781;2.3434,3.1773,.4628;-1.2929,-1.4319,1.3221;-.213,2.0795,1.7594;.4657,3.686,2.0076;-.1718,3.2421,.4244;-3.1902,2.2623,-1.3476;-3.5152,-.5124,1.9003; -2636.99173421 2151.96303192 -4788.95476613 -7915.55163996 3126.59687383 -5268.05617334 2631.06443913 2.00225281 89.000113107116 89.000113107116 178.000226214233 -154.161198822170 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.4585 -2765.4400 -2420.8283 -2419.4995 -2103.3028 -524.8657 -524.5473 -282.1192 -281.9113 -281.8600 -281.5113 -280.7664 -280.5610 -280.4488 -280.4237 -279.7853 -279.5826 -279.4691 -260.7269 -260.7115 -219.3734 -218.0825 -199.5693 -199.5490 -199.3255 -199.3123 -199.3096 -199.3024 -184.5753 -163.6849 -163.5949 -163.4549 -162.3921 -162.2338 -162.2300 -134.3215 -134.2898 -134.2602 -33.2070 -32.0315 -28.2818 -27.3006 -26.0620 -25.7631 -24.6717 -23.9660 -23.8519 -23.3231 -22.8774 -21.3653 -20.6693 -20.5526 -19.9375 -19.2952 -18.6542 -17.7403 -17.0014 -16.6427 -16.4621 -16.0895 -15.9098 -15.4310 -15.0410 -14.9507 -14.7993 -14.6846 -14.2553 -14.0209 -13.9493 -13.6971 -13.5968 -13.3045 -13.2125 -12.8124 -12.5901 -12.2979 -12.1939 -11.9421 -11.8045 -11.6044 -11.5343 -11.4137 -11.2370 -11.1171 -9.8549 -9.7274 -9.3724 -9.1596 -9.0850 0.9677 1.0547 1.7597 2.3189 2.7549 2.9469 3.1436 3.4430 3.6455 3.7725 3.9076 4.0562 4.2465 4.4022 4.4329 4.5919 4.7232 4.8882 5.2027 5.2620 5.4273 5.5404 5.6277 5.7258 5.8064 5.9106 6.0226 6.1121 6.3196 6.5771 6.8714 7.1047 7.1758 7.5786 7.7071 7.7394 7.7629 7.9952 8.2147 8.2515 8.3777 8.4693 8.5725 8.6240 8.6360 8.9433 9.0413 9.3688 9.4768 9.5658 9.7278 9.9065 10.1120 10.2456 10.2708 10.3927 10.6203 10.6826 10.7356 11.0214 11.1843 11.3021 11.4614 11.6041 11.7216 11.9087 12.0469 12.0658 12.1518 12.3257 12.4544 12.5441 12.7317 12.8431 12.8649 13.1601 13.2308 13.4751 13.5553 13.7445 13.7590 13.8427 13.9652 14.0457 14.2545 14.3549 14.3778 14.4676 14.5218 14.5981 14.6737 14.8239 14.9656 15.0523 15.2183 15.2409 15.4132 15.4963 15.7395 15.8734 15.9977 16.2884 16.4851 16.5926 16.7902 17.0705 17.2072 17.3080 17.3502 17.7362 17.7833 17.9663 18.1584 18.2126 18.3605 18.4387 18.6904 18.9374 19.1138 19.2444 19.3648 19.6221 19.8376 20.0734 20.2335 20.5437 20.6824 21.0641 21.1288 21.3831 21.4297 21.7556 21.8330 22.0953 22.2423 22.3913 22.5597 22.7671 22.8516 22.9929 23.4066 23.4279 23.7538 23.8406 24.0041 24.3736 24.5899 24.7485 24.8753 24.9978 25.1748 25.3668 25.6179 25.8881 26.1183 26.7064 26.8277 26.9370 27.0941 27.2150 27.4160 27.6876 27.8824 28.0650 28.2299 28.3641 28.6741 28.7312 28.7681 29.0877 29.2735 29.3993 29.5760 29.7788 29.8621 29.9650 30.2903 30.5872 30.6414 31.0870 31.3043 31.5764 31.7391 31.7960 32.0151 32.1624 32.6746 32.7889 33.0111 33.1317 33.2929 33.6120 33.9806 34.1851 34.2318 34.3510 34.6094 34.7328 35.0057 35.0958 35.1748 35.1963 35.6619 35.7677 36.1976 36.4183 36.4728 36.7029 36.9545 36.9686 37.4112 37.5484 37.7837 38.0427 38.0920 38.3565 38.4217 38.5644 38.6658 39.0275 39.2736 39.5155 39.6397 39.9315 40.2945 40.4298 40.6564 40.9929 41.1575 41.2511 41.4549 41.6006 41.6227 41.9018 42.0896 42.2841 42.4816 42.6686 42.7087 42.8272 42.9804 43.1072 43.3773 43.6407 43.7978 43.9790 44.1479 44.3992 44.6213 44.7605 44.8648 45.1272 45.2589 45.5041 45.6539 45.8116 45.8575 45.9836 46.1638 46.3668 46.4275 46.5704 46.7760 46.9349 47.0714 47.2687 47.3849 47.7146 47.8523 48.4049 48.4502 48.5128 48.7061 48.9609 49.1748 49.4037 49.4292 49.7674 50.1413 50.4870 50.6394 50.9960 51.1610 51.3021 51.5209 51.5913 51.8096 51.9868 52.2652 52.4297 52.6020 52.7693 53.2062 53.3378 53.6314 53.9347 54.0675 54.2583 54.5456 54.6149 54.7812 54.9720 55.1921 55.5035 55.6737 55.9132 56.1479 56.8260 56.9577 57.3881 57.6277 57.7670 57.9335 58.1035 58.2877 58.4844 58.6474 59.0558 59.1933 59.3563 59.3950 59.4690 59.6782 59.7025 59.7944 60.1172 60.2330 60.7400 60.8183 61.2432 61.5064 61.9570 62.0996 62.5651 62.7814 62.8813 63.0238 63.4252 63.8162 64.0710 64.2898 64.5750 64.6871 64.9970 65.1231 65.4279 65.6159 65.6333 65.7500 66.1602 66.5221 66.6300 66.8223 67.1796 67.5698 67.6159 68.0367 68.5330 68.8727 69.2668 69.4929 69.8671 70.2875 70.7801 71.0918 71.2006 71.3631 71.6027 71.7321 72.2330 72.6418 73.1273 73.5629 73.7795 74.1023 74.5236 74.7226 75.0735 75.2604 75.4061 75.7872 76.1453 76.4094 76.4213 76.9721 77.2050 77.8624 78.0203 78.3480 78.6953 79.0721 79.2507 79.4830 79.5581 79.6275 79.8791 80.2368 80.2918 80.7054 80.8842 81.0092 81.0306 81.3034 81.3569 81.5619 81.8907 82.2898 82.5852 82.8091 83.0806 83.3717 83.4079 83.5617 83.7624 83.8849 84.4966 84.5175 84.6642 84.7936 84.9279 85.1983 85.3823 85.4954 85.7458 85.7698 86.2973 86.3587 86.6457 86.7114 86.9496 87.4452 87.4603 87.8184 88.1169 88.1416 88.2924 88.5051 88.7029 88.9452 89.2210 89.3176 89.4389 89.6835 89.7188 89.9605 90.2756 90.3426 90.5018 90.7217 90.9612 91.0436 91.3448 91.7829 92.2282 92.5623 92.7582 93.2418 93.3396 93.5580 93.9418 94.2991 94.4224 94.5808 94.7074 95.0004 95.5510 95.8273 96.0730 96.4090 96.7789 96.9126 97.1189 97.2909 97.5381 97.5705 98.0406 98.1557 98.5467 98.6956 98.7889 99.1174 99.3968 99.7000 99.7668 100.0462 100.0756 100.4997 100.8734 101.2340 101.4789 101.8253 101.9530 102.0425 102.1933 102.7964 103.0072 103.5819 103.7894 103.9739 104.5507 104.8016 105.1060 105.2156 105.3258 105.8402 106.1084 106.3165 106.5282 106.7193 106.9340 107.1289 107.6130 107.8747 108.0888 108.1306 108.2793 108.8720 108.9882 109.2060 109.5311 109.6103 109.9308 110.1373 110.4810 110.8460 111.0105 111.1349 111.5764 111.8641 112.0098 112.3931 112.6202 112.7876 112.9486 113.1189 113.7531 113.8471 114.0204 114.2010 114.4175 114.6290 114.7091 115.1070 115.2253 115.6212 116.0727 116.3524 116.4619 116.5293 116.9467 117.3176 117.6010 118.0006 118.2454 118.7695 118.9378 119.0903 119.2383 119.4362 119.5985 119.6790 119.9478 120.2223 120.7071 120.9767 121.0392 121.1442 121.2870 122.0168 122.6659 122.7747 123.2447 123.7608 125.4770 125.8587 126.0902 126.6442 126.7717 126.9389 127.1181 127.7605 127.8958 129.0115 129.4584 129.5841 129.6483 130.4739 130.6884 131.2873 131.3924 132.2618 132.5063 133.0996 133.1973 133.4786 133.8649 133.8799 134.2835 134.5429 134.7904 134.9793 135.1885 135.4707 136.3558 136.8511 137.4167 137.5676 137.9550 138.5247 141.1913 141.6053 141.7102 142.0580 142.3898 142.5668 142.8046 143.3585 143.9731 144.3861 144.5753 144.7002 145.6919 146.0210 147.0383 147.1001 147.2409 147.7526 147.7900 148.4124 148.5683 148.6245 148.7634 149.4676 150.0490 150.1583 150.6232 150.8411 151.4140 151.4879 152.4135 152.6002 152.6964 153.2542 153.6902 153.7458 153.8429 154.2544 154.5728 154.9573 155.5291 156.2114 156.4262 156.8583 157.3747 157.8622 158.2082 158.5484 159.2915 159.4892 161.6575 163.0378 163.4449 165.8367 166.4774 168.1756 168.8367 170.4415 172.9822 173.1184 177.9857 180.1944 182.1954 182.9689 184.6943 186.4158 187.1691 187.6186 187.8666 188.6093 188.7036 189.6739 189.9499 190.7698 191.9337 192.2975 194.9493 195.2586 195.9649 197.2297 198.1783 201.1147 211.0272 219.2523 221.4965 222.3023 222.8432 223.4143 223.8910 224.3220 227.2960 227.8591 228.7575 229.1339 230.5712 246.3786 247.4732 248.9437 256.9243 259.2886 261.7821 294.8213 295.8389 297.2983 298.3570 312.2986 313.3723 430.7150 523.2449 529.4547 612.5850 622.3670 630.3454 631.5341 633.4927 634.6720 636.7467 639.5455 645.6581 647.1463 649.4938 713.0484 717.0932 1204.0455 1207.5740 -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 30 31 32 Cl Cl S S P O O 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 H -0.043718 -0.067028 -0.116430 -0.386916 0.599588 -0.320292 -0.330936 -0.123414 -0.090618 -0.246249 0.241551 0.025413 -0.023296 -0.155031 -0.240854 -0.096801 -0.120076 0.059135 0.116750 0.114554 0.059380 0.070174 0.074661 0.082681 0.088036 0.091892 0.099152 0.127907 0.085887 0.096792 0.086556 0.115884 0.125668 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 Cl Cl S S P O O 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 H 17.0437 17.0670 16.1164 16.3869 14.4004 8.3203 8.3309 6.1234 6.0906 6.2462 5.7584 5.9746 6.0233 6.1550 6.2409 6.0968 6.1201 5.9409 0.8832 0.8854 0.9406 0.9298 0.9253 0.9173 0.9120 0.9081 0.9008 0.8721 0.9141 0.9032 0.9134 0.8841 0.8743 17.0000 17.0000 16.0000 16.0000 15.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 1.0000 -0.0437 -0.0670 -0.1164 -0.3869 0.5996 -0.3203 -0.3309 -0.1234 -0.0906 -0.2462 0.2416 0.0254 -0.0233 -0.1550 -0.2409 -0.0968 -0.1201 0.0591 0.1168 0.1146 0.0594 0.0702 0.0747 0.0827 0.0880 0.0919 0.0992 0.1279 0.0859 0.0968 0.0866 0.1159 0.1257 1.2660 1.2352 2.3346 2.0529 5.3846 2.1012 2.1334 3.8956 3.8703 3.9420 3.8081 3.8778 4.0176 4.0221 3.9109 3.9952 4.0177 3.9371 1.0304 1.0068 1.0292 1.0178 1.0038 1.0046 1.0062 1.0143 0.9920 1.0162 1.0101 1.0153 1.0072 1.0228 1.0105 1.2660 1.2352 2.3346 2.0529 5.3846 2.1012 2.1334 3.8956 3.8703 3.9420 3.8081 3.8778 4.0176 4.0221 3.9109 3.9952 4.0177 3.9371 1.0304 1.0068 1.0292 1.0178 1.0038 1.0046 1.0062 1.0143 0.9920 1.0162 1.0101 1.0153 1.0072 1.0228 1.0105 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.1149 1.0230 1.1864 0.9783 1.8327 1.0437 1.1695 0.9077 0.8779 0.9348 0.9887 0.9737 0.9416 0.9998 0.9941 0.9940 0.9915 0.9938 1.3390 1.4068 0.9597 0.9933 0.9800 1.3948 1.4414 0.9641 0.9786 0.9858 0.9863 1.3941 0.9651 1.3980 0.9698 0 12 1 17 2 4 2 7 3 4 4 5 4 6 5 10 6 11 7 8 7 18 7 19 8 9 8 20 8 21 9 22 9 23 9 24 10 12 10 13 11 14 11 25 11 26 12 15 13 16 13 27 14 28 14 29 14 30 15 17 15 31 16 17 16 32 -0.019130545 -2637.010864757824 21.20189 -20.88436 0.31753 -17.03540 16.90010 -0.13530 10.30552 -10.10642 0.19909 0.39846 1.01280