Orca 5.0.2 RELEASE 1 2 3 4 5 6 7 17s13p8d1f 14s9p3d1f 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p4d1f 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 Br Cl S P O 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 2 3 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 358.5116609999999 AuxInfo=1/0/N:10,15,9,12,17,14,8,16,18,13,11,1,2,7,6,5,4,3/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.1,17.4/rA:33nBrClSP4OOO1CCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s3;s8;s9;s5;s6;s2s11;s11;s12;s13;s14;s1s16s17;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s16;s17;/rC:4.7005,-.4543,-.448;.3499,1.4329,2.3483;-1.9987,-1.0962,1.1906;-2.2692,.2045,-.3903;-1.0497,1.2699,-.1864;-3.5,1.1118,.0416;-2.3324,-.4103,-1.7296;-2.5893,-2.6427,.4141;-4.0993,-2.7308,.2854;-4.5298,-4.0877,-.2547;.2473,.8607,-.2774;-4.1272,2.0182,-.8819;1.0384,.9073,.8653;.7949,.4222,-1.4723;-5.6249,1.9159,-.7216;2.3693,.5273,.8175;2.1234,.0349,-1.5311;2.9003,.0866,-.3842;-2.2099,-3.4246,1.0751;-2.0956,-2.7599,-.5496;-4.5588,-2.5476,1.2587;-4.4529,-1.9423,-.3817;-4.2179,-4.8981,.406;-5.6137,-4.1433,-.3522;-4.1008,-4.2781,-1.2392;-3.7745,3.0251,-.6522;-3.8368,1.7842,-1.9083;.1774,.3827,-2.359;-5.9311,2.1346,.3007;-6.1149,2.6331,-1.3803;-5.982,.9203,-.9831;2.9693,.568,1.7155;2.5399,-.3081,-2.4676; 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 1062 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 188 Dim 818 ENuc 2221.0550850433 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 7.855e-06 Time for diagonalization 0.252 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.144 sec Total time needed 0.399 sec 35 17 16 15 8 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 1 358.5116609999999 AuxInfo=1/0/N:10,15,9,12,17,14,8,16,18,13,11,1,2,7,6,5,4,3/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.1,17.4/rA:33nBrClSP4OOO1CCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s3;s8;s9;s5;s6;s2s11;s11;s12;s13;s14;s1s16s17;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s16;s17;/rC:4.7005,-.4543,-.448;.3499,1.4329,2.3483;-1.9987,-1.0962,1.1906;-2.2692,.2045,-.3903;-1.0497,1.2699,-.1864;-3.5,1.1118,.0416;-2.3324,-.4103,-1.7296;-2.5893,-2.6427,.4141;-4.0993,-2.7308,.2854;-4.5298,-4.0877,-.2547;.2473,.8607,-.2774;-4.1272,2.0182,-.8819;1.0384,.9073,.8653;.7949,.4222,-1.4723;-5.6249,1.9159,-.7216;2.3693,.5273,.8174;2.1234,.0349,-1.5311;2.9003,.0866,-.3842;-2.2099,-3.4246,1.0751;-2.0956,-2.7599,-.5496;-4.5588,-2.5476,1.2587;-4.4529,-1.9423,-.3817;-4.2179,-4.8981,.406;-5.6137,-4.1433,-.3522;-4.1008,-4.2781,-1.2392;-3.7745,3.0251,-.6522;-3.8368,1.7842,-1.9083;.1774,.3827,-2.359;-5.9311,2.1346,.3007;-6.1149,2.6331,-1.3803;-5.982,.9203,-.9831;2.9693,.568,1.7155;2.5399,-.3081,-2.4676; 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 4 358.5116609999999 AuxInfo=1/0/N:10,15,9,12,17,14,8,16,18,13,11,1,2,7,6,5,4,3/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.1,17.4/rA:33nBrClSP4OOO1CCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s4;s3;s8;s9;s5;s6;s2s11;s11;s12;s13;s14;s1s16s17;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s15;s15;s15;s16;s17;/rC:4.7005,-.4543,-.448;.3499,1.4329,2.3483;-1.9987,-1.0962,1.1906;-2.2692,.2045,-.3903;-1.0497,1.2699,-.1864;-3.5,1.1118,.0416;-2.3324,-.4103,-1.7296;-2.5893,-2.6427,.4141;-4.0993,-2.7308,.2854;-4.5298,-4.0877,-.2547;.2473,.8607,-.2774;-4.1272,2.0182,-.8819;1.0384,.9073,.8653;.7949,.4222,-1.4723;-5.6249,1.9159,-.7216;2.3693,.5273,.8175;2.1234,.0349,-1.5311;2.9003,.0866,-.3842;-2.2099,-3.4246,1.0751;-2.0956,-2.7599,-.5496;-4.5588,-2.5476,1.2587;-4.4529,-1.9423,-.3817;-4.2179,-4.8981,.406;-5.6137,-4.1433,-.3522;-4.1008,-4.2781,-1.2392;-3.7745,3.0251,-.6522;-3.8368,1.7842,-1.9083;.1774,.3827,-2.359;-5.9311,2.1346,.3007;-6.1149,2.6331,-1.3803;-5.982,.9203,-.9831;2.9693,.568,1.7155;2.5399,-.3081,-2.4676; -4428.04680011 2221.05508504 -6649.10188516 -10554.04642070 3904.94453554 -8847.51414800 4419.46734789 2.00194129 94.000012273239 94.000012273239 188.000024546478 -190.172136959675 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -13141.3598 -2765.4363 -2420.7811 -2102.9808 -1703.9020 -1535.2295 -1535.1616 -1535.1598 -524.8688 -524.4752 -522.5465 -282.1018 -281.8266 -281.6560 -281.5635 -280.7536 -280.5258 -280.4091 -280.3431 -279.7980 -279.6946 -279.4784 -260.7044 -239.9324 -219.3300 -199.5462 -199.3031 -199.2906 -184.2436 -180.7750 -180.4684 -180.4619 -163.6425 -163.5477 -163.4142 -134.0033 -133.9734 -133.9143 -74.9731 -74.8853 -74.8817 -74.6292 -74.6291 -33.3179 -32.0664 -29.7464 -28.0250 -26.7647 -25.6411 -25.3021 -24.4615 -23.8235 -23.6934 -23.1340 -21.5267 -20.6361 -20.4805 -19.9227 -19.3145 -18.8131 -17.6889 -16.9148 -16.7400 -16.2498 -16.2123 -15.7885 -15.3765 -14.9440 -14.9060 -14.8524 -14.5821 -14.2292 -13.9923 -13.9064 -13.6096 -13.4337 -13.3240 -13.0557 -12.7809 -12.5648 -12.3803 -12.2629 -12.0449 -11.9257 -11.7696 -11.6316 -11.3346 -11.0904 -10.8585 -10.7057 -10.6202 -9.6113 -9.5848 -8.9329 1.0199 1.1605 1.9695 2.1020 3.0750 3.1262 3.4486 3.6018 3.7751 4.0032 4.1829 4.2544 4.3143 4.4751 4.5453 4.7530 5.0122 5.2260 5.3630 5.3810 5.5211 5.5697 5.6519 5.7754 5.9906 6.0814 6.2885 6.3717 6.6307 6.6514 6.9395 7.2694 7.3808 7.4716 7.6471 7.6935 7.8547 7.8876 8.0833 8.1384 8.3090 8.4558 8.6887 8.7605 8.8888 9.0607 9.1180 9.2074 9.3602 9.5014 9.6800 9.7745 9.7968 10.0708 10.3136 10.4221 10.6184 10.6503 10.6896 10.9423 11.1179 11.1675 11.3974 11.5805 11.8246 11.9009 12.1005 12.2226 12.3468 12.4718 12.5318 12.7850 12.9150 13.0471 13.1368 13.1889 13.3303 13.3576 13.6162 13.6856 13.7919 13.8322 13.9849 14.2000 14.3027 14.4172 14.5214 14.5488 14.6060 14.7042 14.8746 15.1657 15.2842 15.3615 15.5463 15.6995 15.7153 15.8490 16.2177 16.3669 16.4004 16.5155 16.6397 16.7820 16.9731 17.0809 17.4268 17.5812 17.7421 17.8800 18.1298 18.3075 18.3974 18.6615 18.8253 18.9463 19.2008 19.2635 19.4281 19.6205 20.1045 20.3242 20.4391 20.8961 21.0350 21.3455 21.5313 21.7000 21.8451 21.9656 22.0567 22.2422 22.4537 22.5630 22.8097 23.1378 23.4325 23.6990 23.9198 23.9721 24.2343 24.3032 24.7216 24.9491 25.2009 25.2181 25.2926 25.5855 25.6167 25.9965 26.1784 26.3233 26.6651 26.7580 26.9597 27.0766 27.2249 27.4332 27.4856 27.7803 27.8471 28.1278 28.1464 28.4165 28.5624 28.8298 29.0189 29.1183 29.2617 29.5354 29.8230 29.9532 30.1398 30.2524 30.5092 30.7337 31.0907 31.2610 31.3025 31.5036 31.7627 31.9450 32.2624 32.3672 32.5700 32.6919 33.0895 33.2299 33.4452 33.7874 33.8755 33.9205 34.1303 34.3020 34.4512 34.5852 34.8062 34.9444 35.1240 35.4103 35.5347 35.7672 35.8618 36.1443 36.2160 36.8725 37.1085 37.1458 37.6223 37.8197 37.9956 38.1096 38.2619 38.4496 38.6669 38.8261 38.8491 39.1879 39.3185 39.5252 39.7359 39.9801 40.3563 40.6211 40.7379 40.8396 41.0104 41.0934 41.1553 41.3852 41.4929 41.6310 41.7760 41.8073 41.9181 42.1575 42.2152 42.2522 42.4730 42.5513 42.6947 42.7137 43.1205 43.2145 43.4333 43.6609 43.8413 44.2355 44.2486 44.3937 44.4526 44.9435 45.0771 45.1190 45.2419 45.3434 45.4274 45.6835 45.7023 46.1367 46.2596 46.3734 46.6128 46.7973 47.0151 47.1860 47.5342 47.6959 47.7933 48.0063 48.3019 48.5169 48.6067 48.8537 49.0644 49.3585 49.8343 49.9777 50.1589 50.5309 50.8188 50.9983 51.3468 51.4790 51.7758 51.7948 51.9601 52.2559 52.5779 52.9503 53.0933 53.4080 53.4757 53.7406 53.9936 54.0579 54.5250 54.6864 55.0886 55.4920 55.7005 56.1002 56.2956 56.5724 56.7407 57.2488 57.6523 57.7432 58.0863 58.2853 58.3709 58.7851 58.8794 59.2145 59.4213 59.7532 59.8501 60.0566 60.4141 60.6756 60.7468 61.0931 61.4980 61.5936 61.9413 62.1121 62.5292 62.8091 63.3178 63.7988 63.9501 64.1826 64.5971 64.8402 65.0286 65.3708 65.5956 65.9531 66.0702 66.4562 66.7085 67.0718 67.3937 67.7383 68.2895 68.4606 68.6313 68.9370 69.4613 69.5237 70.2192 70.7696 70.8569 71.2700 71.4573 71.5571 71.7099 72.1181 72.3785 72.5759 72.9604 73.2134 73.4359 73.9267 74.2701 74.6138 74.8441 75.3931 75.4788 75.5290 75.9704 76.2055 76.8524 77.2351 77.5265 77.8871 78.2837 78.4411 78.5629 78.7960 79.3321 79.4527 79.5432 79.8608 80.1279 80.2274 80.3623 80.4673 80.8271 80.9106 80.9256 81.2324 81.3813 82.0509 82.1660 82.4036 82.5287 82.5962 82.9142 83.0570 83.3235 83.7870 83.8420 84.0650 84.1377 84.4341 84.4530 84.6243 84.9353 85.0431 85.3382 85.5774 85.6183 85.8740 86.2811 86.4213 86.6106 86.7343 86.9582 87.1680 87.4693 87.6939 87.9811 88.0836 88.1816 88.3916 88.6402 88.8257 88.9968 89.1934 89.2445 89.5323 89.6530 89.7382 89.9657 90.1926 90.3182 90.4876 90.9083 91.2170 91.6623 91.8815 91.9968 92.3016 92.6936 93.0054 93.2951 93.3270 93.5104 93.9684 94.1553 94.3942 94.7099 94.7823 95.1320 95.4655 96.0220 96.3886 96.4925 96.6973 97.0390 97.0810 97.1308 97.3797 97.6054 97.7431 98.0891 98.2410 98.5287 98.7451 99.0466 99.3184 99.6817 100.0724 100.2311 100.5505 100.7905 101.2123 101.4362 101.6519 101.8080 101.9220 102.0456 102.8242 103.0038 103.2021 103.5670 103.9607 104.3935 104.6173 104.7857 105.0316 105.1122 105.2805 105.7221 106.1703 106.4991 106.7688 107.0691 107.2484 107.3333 107.5426 107.6734 107.9723 108.1293 108.4484 108.9862 109.0800 109.2694 109.6460 109.7841 110.0956 110.6502 110.8541 111.0814 111.1683 111.1816 111.5695 111.7932 112.0516 112.1479 112.4030 112.4853 112.5789 112.9710 113.0803 113.1993 113.3360 113.8777 113.9514 114.0645 114.2867 114.3622 114.7473 115.0868 115.1574 115.4157 115.5717 116.0614 116.3508 116.5509 116.8836 117.1748 117.3037 118.0201 118.3006 118.4094 118.6236 118.9884 119.1539 119.3241 119.3833 119.5739 119.7952 119.9998 120.3559 120.7170 120.8278 121.0402 121.2001 121.3974 121.6580 122.5525 122.6977 123.3558 123.8395 125.3515 125.8091 125.9350 126.0353 126.4156 126.7595 126.8584 127.1911 127.6813 128.1395 129.1594 129.4827 129.6519 129.7341 130.4531 130.6078 131.1677 131.3989 132.0468 132.5137 132.9131 133.0353 133.1329 133.7812 133.9183 134.0970 134.3397 134.6648 134.9739 135.1310 135.5216 135.8530 136.8997 137.3278 137.9421 138.0115 138.1302 140.5673 141.0172 141.3919 141.6915 142.2547 142.2563 142.5823 142.7338 142.8751 143.1956 143.2857 143.9489 144.4419 144.7262 144.9435 145.7691 146.0049 146.1314 146.5048 146.7929 147.0572 147.2908 147.3454 147.7646 147.8372 148.0334 148.3653 148.4488 148.7811 149.4518 149.5094 150.0656 150.2490 150.8172 151.4330 151.6761 152.3709 152.5672 152.8462 153.0393 153.1784 153.7060 153.8032 153.9391 154.7530 154.9503 155.2749 156.1536 156.2229 156.4614 156.6190 157.2852 157.8320 157.8508 158.2268 159.3406 162.0939 162.3105 163.4614 163.7721 167.5418 168.4237 169.4367 169.7797 172.3633 174.9044 175.8054 176.4495 177.8644 179.5424 180.9255 181.8030 184.9149 185.4782 186.8276 187.7081 188.4059 189.1750 189.6292 190.6536 190.8548 191.5021 192.3196 193.8906 195.2965 197.1329 198.4663 200.8940 201.7367 214.9040 214.9876 222.2682 223.4114 223.8233 227.7173 229.5375 230.0978 237.0737 247.8749 257.0715 261.2372 295.4979 298.2047 312.8890 457.5699 531.2691 610.2024 624.1223 630.6308 631.5479 633.5867 634.0350 636.4509 639.3245 645.6198 645.9715 649.8708 715.4656 1194.4513 1203.7452 1206.7651 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 Br Cl S P O 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 -0.020585 -0.048774 -0.149518 0.781287 -0.341389 -0.317181 -0.522426 -0.089647 -0.088198 -0.256620 0.193024 0.019301 -0.018226 -0.132813 -0.225809 -0.058487 -0.079134 -0.073098 0.109671 0.116836 0.065883 0.064213 0.075098 0.087060 0.084360 0.098899 0.091031 0.135605 0.088855 0.079217 0.082092 0.120165 0.129308 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 Br Cl S P O 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 35.0206 17.0488 16.1495 14.2187 8.3414 8.3172 8.5224 6.0896 6.0882 6.2566 5.8070 5.9807 6.0182 6.1328 6.2258 6.0585 6.0791 6.0731 0.8903 0.8832 0.9341 0.9358 0.9249 0.9129 0.9156 0.9011 0.9090 0.8644 0.9111 0.9208 0.9179 0.8798 0.8707 35.0000 17.0000 16.0000 15.0000 8.0000 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 -0.0206 -0.0488 -0.1495 0.7813 -0.3414 -0.3172 -0.5224 -0.0896 -0.0882 -0.2566 0.1930 0.0193 -0.0182 -0.1328 -0.2258 -0.0585 -0.0791 -0.0731 0.1097 0.1168 0.0659 0.0642 0.0751 0.0871 0.0844 0.0989 0.0910 0.1356 0.0889 0.0792 0.0821 0.1202 0.1293 1.2309 1.2638 2.3221 5.4998 2.1346 2.1286 2.0727 3.8928 3.8933 3.9569 3.9112 3.8846 4.0101 4.0156 3.9476 3.9061 3.9030 4.0472 1.0068 1.0270 1.0145 1.0233 1.0032 1.0059 1.0024 0.9926 1.0031 1.0208 1.0043 1.0101 1.0068 1.0128 1.0012 1.2309 1.2638 2.3221 5.4998 2.1346 2.1286 2.0727 3.8928 3.8933 3.9569 3.9112 3.8846 4.0101 4.0156 3.9476 3.9061 3.9030 4.0472 1.0068 1.0270 1.0145 1.0233 1.0032 1.0059 1.0024 0.9926 1.0031 1.0208 1.0043 1.0101 1.0068 1.0128 1.0012 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.1627 1.0934 1.1502 0.9590 1.0677 1.2042 1.9361 0.9491 0.8873 0.9465 0.9780 0.9913 0.9448 0.9964 0.9920 0.9945 0.9932 0.9929 1.3443 1.4283 0.9769 0.9803 0.9799 1.3950 1.4388 0.9493 0.9897 0.9860 0.9886 1.3711 0.9566 1.3764 0.9696 0 17 1 12 2 3 2 7 3 4 3 5 3 6 4 10 5 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 -0.015992516 -4428.062792630219 -86.12437 85.20954 -0.91484 -9.69401 9.59737 -0.09664 -5.74602 5.59160 -0.15441 0.93280 2.37098