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:-.39,1.6702,-2.0326;-4.428,-1.5206,-.5012;2.2118,-.5954,-.9989;2.2766,-.6012,2.4196;2.0486,.4225,.8229;.6134,1.2102,.6709;3.0268,1.6683,.7244;2.4052,-2.3298,-.4591;1.0824,-3.0207,-.1844;1.2919,-4.4745,.2148;-.5456,.5468,.4118;3.0448,2.5981,-.3712;-1.1381,.6837,-.8392;-1.1682,-.2246,1.3809;2.3655,3.8943,.0028;-2.3356,.0498,-1.1259;-2.3639,-.8653,1.1046;-2.9372,-.7263,-.1489;3.0617,-2.3508,.4109;2.936,-2.8045,-1.2869;.5601,-2.492,.6147;.4465,-2.9572,-1.0699;1.8972,-4.5519,1.1189;.3392,-4.964,.4144;1.7939,-5.0415,-.5708;4.0987,2.7601,-.5962;2.5859,2.1655,-1.2643;-.711,-.3177,2.3564;2.5007,4.6161,-.8032;1.2969,3.7596,.1566;2.7978,4.3193,.9078;-2.789,.1624,-2.1003;-2.8464,-1.4658,1.8624; 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 2178.0237912740 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 7.826e-06 Time for diagonalization 0.268 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.146 sec Total time needed 0.417 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:-.39,1.6702,-2.0326;-4.428,-1.5206,-.5012;2.2118,-.5954,-.9989;2.2766,-.6012,2.4196;2.0486,.4225,.8229;.6134,1.2102,.6709;3.0268,1.6683,.7244;2.4052,-2.3298,-.4591;1.0824,-3.0207,-.1844;1.2919,-4.4745,.2148;-.5456,.5468,.4118;3.0448,2.5981,-.3712;-1.1381,.6837,-.8392;-1.1682,-.2246,1.3809;2.3655,3.8943,.0028;-2.3356,.0498,-1.1259;-2.3639,-.8653,1.1046;-2.9372,-.7263,-.1489;3.0617,-2.3508,.4109;2.936,-2.8045,-1.2869;.5601,-2.4921,.6147;.4465,-2.9572,-1.0699;1.8972,-4.5519,1.1189;.3392,-4.964,.4144;1.7939,-5.0415,-.5708;4.0987,2.7601,-.5962;2.5859,2.1655,-1.2643;-.711,-.3177,2.3564;2.5007,4.6161,-.8032;1.2969,3.7596,.1566;2.7978,4.3193,.9078;-2.789,.1624,-2.1003;-2.8464,-1.4658,1.8624; 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:-.39,1.6702,-2.0326;-4.428,-1.5206,-.5012;2.2118,-.5954,-.9989;2.2766,-.6012,2.4196;2.0486,.4225,.8229;.6134,1.2102,.6709;3.0268,1.6683,.7244;2.4052,-2.3298,-.4591;1.0824,-3.0207,-.1844;1.2919,-4.4745,.2148;-.5456,.5468,.4118;3.0448,2.5981,-.3712;-1.1381,.6837,-.8392;-1.1682,-.2246,1.3809;2.3655,3.8943,.0028;-2.3356,.0498,-1.1259;-2.3639,-.8653,1.1046;-2.9372,-.7263,-.1489;3.0617,-2.3508,.4109;2.936,-2.8045,-1.2869;.5601,-2.492,.6147;.4465,-2.9572,-1.0699;1.8972,-4.5519,1.1189;.3392,-4.964,.4144;1.7939,-5.0415,-.5708;4.0987,2.7601,-.5962;2.5859,2.1655,-1.2643;-.711,-.3177,2.3564;2.5007,4.6161,-.8032;1.2969,3.7596,.1566;2.7978,4.3193,.9078;-2.789,.1624,-2.1003;-2.8464,-1.4658,1.8624; -2636.99141609 2178.02379127 -4815.01520736 -7967.41585574 3152.40064837 -5268.03991177 2631.04849568 2.00225877 89.000051310200 89.000051310200 178.000102620401 -154.159956216419 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 -2765.6533 -2765.4862 -2420.8360 -2419.4569 -2103.3106 -524.9375 -524.5344 -282.2062 -281.9928 -281.9104 -281.6115 -280.7752 -280.6409 -280.5060 -280.4609 -279.7556 -279.6016 -279.4490 -260.9209 -260.7571 -219.3836 -218.0401 -199.7620 -199.5948 -199.5191 -199.5090 -199.3552 -199.3479 -184.5736 -163.6930 -163.6028 -163.4703 -162.3508 -162.1922 -162.1848 -134.3264 -134.2994 -134.2434 -33.2828 -32.0642 -28.3431 -27.3898 -26.1047 -25.7398 -24.7442 -24.0358 -23.8545 -23.4413 -22.8262 -21.2037 -20.7565 -20.6158 -20.0339 -19.3630 -18.8177 -17.7212 -17.1059 -16.8044 -16.4026 -16.2102 -15.8829 -15.4923 -15.1374 -15.0236 -14.7731 -14.5200 -14.2356 -14.0219 -13.8894 -13.7428 -13.6323 -13.4907 -13.2066 -12.8616 -12.7959 -12.3691 -12.0742 -11.9246 -11.8723 -11.6955 -11.5890 -11.5544 -11.3865 -11.0000 -9.8696 -9.7273 -9.3154 -9.2219 -9.1092 0.8734 1.0259 1.6936 2.2518 2.5902 2.7118 3.2183 3.3836 3.6361 3.7856 3.9036 4.0892 4.1480 4.4470 4.4656 4.6306 4.7076 5.1353 5.1914 5.3220 5.4282 5.4853 5.5406 5.7714 5.7879 5.9704 6.0644 6.1383 6.2881 6.4359 6.7402 7.1882 7.2602 7.3267 7.4169 7.6943 7.7151 7.9478 8.0907 8.1733 8.3047 8.3601 8.4642 8.5851 8.7688 8.9128 9.0262 9.1957 9.3733 9.5260 9.6826 9.7954 9.8961 9.9571 10.3274 10.4400 10.5849 10.7301 10.9301 10.9905 11.0947 11.3697 11.4183 11.5884 11.6383 11.7308 11.8670 12.1145 12.1715 12.5202 12.5404 12.6333 12.8114 12.9033 13.0520 13.1600 13.2624 13.2955 13.5116 13.6999 13.7989 13.9293 14.0421 14.1106 14.2005 14.2317 14.3386 14.4676 14.6436 14.7226 14.8255 14.9142 15.0092 15.0602 15.2000 15.3105 15.4385 15.5872 15.8104 15.9916 16.1821 16.3257 16.6806 16.7255 16.7792 17.1370 17.1934 17.2230 17.4503 17.6168 17.7373 17.9489 18.0254 18.1534 18.2426 18.4744 18.7223 19.0043 19.1239 19.3422 19.7657 19.7973 20.0628 20.1473 20.3062 20.3886 20.6418 20.9494 21.0138 21.2758 21.3518 21.6918 21.8204 22.1326 22.1705 22.3914 22.5639 22.7410 22.9325 23.1959 23.4312 23.4837 23.5605 23.7861 23.8887 23.9652 24.4613 24.6742 24.9418 25.1498 25.3348 25.5969 25.7497 25.9321 26.0549 26.2853 26.5736 26.6284 26.8800 27.1492 27.3364 27.4652 27.8396 28.0595 28.2026 28.3145 28.3763 28.5892 28.7664 28.8435 28.9153 29.2447 29.3291 29.5180 29.9172 30.0313 30.3661 30.6401 30.8512 31.0846 31.3731 31.4628 31.5754 31.6366 32.0827 32.2877 32.4284 32.6622 32.6906 32.9101 33.1068 33.4936 33.6272 33.8057 34.1629 34.2475 34.4782 34.6592 35.1480 35.1840 35.3040 35.4336 35.5979 35.6740 35.8712 36.3044 36.5422 36.8170 36.9779 37.1164 37.3869 37.5120 37.6762 38.2510 38.3567 38.5929 38.6866 38.7168 38.9748 39.1051 39.4488 39.6585 39.8320 40.0562 40.2346 40.5262 40.8007 40.9489 41.0855 41.2516 41.3992 41.5434 41.6624 41.9016 42.1144 42.2186 42.2961 42.5416 42.8335 42.8642 43.1436 43.3857 43.4580 43.6618 43.8440 43.9615 44.1803 44.2490 44.4713 44.6189 44.8742 45.0007 45.2725 45.3643 45.4801 45.5819 45.6339 45.8636 45.9772 46.1412 46.2109 46.4566 46.5213 46.8448 46.9922 47.1073 47.3680 47.6314 47.9179 48.1891 48.2633 48.3804 48.7362 49.1263 49.2827 49.5724 49.8084 50.0719 50.4845 50.6018 50.6947 50.9646 51.1547 51.4914 51.6823 51.7713 51.8353 52.1376 52.2479 52.4440 52.5745 52.8883 53.0264 53.2189 53.4833 53.9219 54.0855 54.3749 54.4634 54.6652 54.9268 55.1958 55.4257 55.5472 55.9442 56.1704 56.2365 56.6438 56.7380 57.0852 57.3401 57.5984 57.8957 58.0394 58.2250 58.3875 58.5369 58.7881 58.8731 59.3355 59.3789 59.6065 59.6950 59.7587 59.9304 60.1265 60.3680 60.7800 60.9149 61.0218 61.1437 61.5621 62.3154 62.5904 62.8071 62.9386 63.0540 63.1228 63.8120 64.1747 64.4120 64.6240 64.7619 64.8985 65.1820 65.3488 65.7657 65.8369 65.9818 66.2977 66.6885 66.7935 67.1621 67.4665 67.6242 67.9757 68.3113 68.6452 68.8426 69.1281 69.3867 69.6152 70.3196 70.6767 70.9614 71.1094 71.3448 71.6977 71.8927 72.1703 72.3531 72.5123 72.7711 73.6084 73.9660 74.2851 74.6981 74.8703 75.3032 75.4459 75.7273 76.0489 76.2144 76.6980 77.1469 77.3854 77.8304 77.9235 78.0754 78.7284 79.0228 79.1617 79.2559 79.3541 79.4729 79.6080 79.8852 80.2860 80.5256 80.7782 80.9203 81.0324 81.2115 81.3753 81.4492 81.6781 81.9802 82.4147 82.7589 82.9757 83.1304 83.3200 83.4636 83.6692 83.8066 83.9285 84.2061 84.5325 84.7415 84.8247 84.9417 85.3064 85.5143 85.7769 86.0817 86.3035 86.5025 86.5293 86.6952 86.9996 87.2311 87.2991 87.5267 87.6489 88.0603 88.2539 88.4285 88.5118 88.6476 88.9140 89.1642 89.4595 89.5756 89.8586 89.9470 90.0320 90.2051 90.3390 90.3847 90.8696 91.1511 91.4046 91.7999 92.0046 92.6762 92.9646 93.1859 93.3357 93.5773 93.8580 94.1427 94.2974 94.4545 94.6714 95.4016 95.5046 95.6521 96.1694 96.5098 96.8297 97.0949 97.1949 97.3539 97.4382 97.7728 97.9066 98.0508 98.3865 98.5617 98.8259 98.9673 99.2501 99.5748 99.6285 100.0638 100.3095 100.4839 100.6370 101.1670 101.6213 102.0327 102.1094 102.1757 102.4788 102.7310 103.1759 103.2913 103.7270 103.9798 104.7217 104.8285 104.9028 105.2335 105.4121 105.7132 105.9338 105.9827 106.6852 106.9868 107.2086 107.4147 107.7016 107.8436 108.1556 108.2997 108.3983 108.4954 109.0049 109.2193 109.4511 109.8554 110.1092 110.2659 110.4780 110.5512 111.0906 111.1958 111.4700 111.7403 112.1584 112.3716 112.6288 112.6914 112.9029 113.0894 113.2739 113.7535 114.0206 114.2711 114.4541 114.6017 114.7225 114.8193 114.9923 115.3745 115.7538 116.3243 116.5496 116.6562 116.9548 117.2332 117.9383 118.0238 118.2174 118.7882 119.0649 119.1805 119.3404 119.5467 119.6847 119.9205 120.0238 120.2484 120.7639 120.9611 120.9951 121.1136 121.5962 122.1737 122.5243 122.6333 123.0040 123.7178 125.4371 125.8159 126.0533 126.4656 126.6557 126.8871 127.5423 127.9588 128.3939 128.5242 129.1682 129.5354 129.8137 130.4497 130.8760 131.2684 131.7142 132.2755 132.3843 132.9834 133.1834 133.2245 133.4448 134.0402 134.2782 134.3734 134.6345 135.0793 135.1248 135.6515 136.0165 137.0425 137.5098 137.6495 138.1596 138.7704 141.0302 141.5990 141.8694 142.0313 142.5052 142.5618 142.9501 143.1745 143.6094 144.2191 144.5238 144.7990 145.5596 146.2085 147.0987 147.2479 147.2890 147.4498 147.4958 147.9183 148.2350 148.5243 149.0535 149.2795 149.5292 150.0369 150.4637 150.9643 151.3340 151.8119 151.9695 152.4080 152.7521 153.1987 153.6174 153.9702 154.0968 154.4690 154.6931 155.3562 155.4459 156.2985 156.4636 156.5631 157.3160 157.8920 157.9208 159.0049 159.4185 160.0426 161.0772 162.6886 163.2061 165.4239 166.7252 167.7068 169.1356 170.1307 171.2446 175.4667 178.7715 180.8793 181.7556 183.5975 185.5772 186.1258 186.9426 187.4634 188.1010 188.8904 189.2688 189.6185 189.9468 190.9386 191.5328 191.7478 193.3909 195.3962 195.7405 197.9318 198.4621 201.9390 210.9959 219.2497 221.4569 222.3556 222.7453 223.3507 223.7170 223.8153 227.2363 227.7807 228.8458 229.1524 230.3802 247.0026 247.7111 248.2534 255.9536 259.5614 262.0779 294.7652 295.5406 297.2986 299.2003 312.0373 312.9735 429.1266 525.1886 532.0702 611.5814 622.2527 630.5730 631.8277 633.9157 634.5526 636.5938 640.1488 645.8125 646.1201 649.6784 712.9981 716.0434 1202.6663 1207.2635 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 -0.057582 -0.066153 -0.175505 -0.353949 0.601574 -0.333963 -0.308418 -0.089851 -0.084583 -0.250539 0.216243 0.010299 0.036966 -0.188210 -0.224955 -0.111920 -0.106811 0.057662 0.111739 0.115026 0.051895 0.070251 0.084373 0.088283 0.076760 0.102966 0.078944 0.147652 0.081988 0.082000 0.091836 0.118729 0.127257 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 17.0576 17.0662 16.1755 16.3539 14.3984 8.3340 8.3084 6.0899 6.0846 6.2505 5.7838 5.9897 5.9630 6.1882 6.2250 6.1119 6.1068 5.9423 0.8883 0.8850 0.9481 0.9297 0.9156 0.9117 0.9232 0.8970 0.9211 0.8523 0.9180 0.9180 0.9082 0.8813 0.8727 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 -0.0576 -0.0662 -0.1755 -0.3539 0.6016 -0.3340 -0.3084 -0.0899 -0.0846 -0.2505 0.2162 0.0103 0.0370 -0.1882 -0.2250 -0.1119 -0.1068 0.0577 0.1117 0.1150 0.0519 0.0703 0.0844 0.0883 0.0768 0.1030 0.0789 0.1477 0.0820 0.0820 0.0918 0.1187 0.1273 1.2535 1.2356 2.3011 2.0965 5.4162 2.0905 2.1655 3.8806 3.8779 3.9613 3.8056 3.9130 3.9700 3.9936 3.9115 4.0198 3.9960 3.9446 1.0366 1.0075 1.0268 1.0156 1.0038 1.0061 1.0041 0.9976 1.0010 1.0129 1.0093 1.0221 1.0069 1.0181 1.0085 1.2535 1.2356 2.3011 2.0965 5.4162 2.0905 2.1655 3.8806 3.8779 3.9613 3.8056 3.9130 3.9700 3.9936 3.9115 4.0198 3.9960 3.9446 1.0366 1.0075 1.0268 1.0156 1.0038 1.0061 1.0041 0.9976 1.0010 1.0129 1.0093 1.0221 1.0069 1.0181 1.0085 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0725 1.0214 1.1053 0.9484 1.9046 1.0193 1.2476 0.8950 0.8574 0.9448 0.9881 0.9778 0.9478 0.9888 0.9961 0.9904 0.9942 0.9970 1.3480 1.3952 0.9658 0.9862 0.9884 1.3881 1.4325 0.9690 0.9855 0.9826 0.9868 1.3998 0.9571 1.3975 0.9719 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 -0.019556294 -2637.010972384254 18.10396 -18.09185 0.01211 -8.19909 8.17568 -0.02341 2.67974 -3.44385 -0.76411 0.76456 1.94337