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 29 30 31 32 33 Cl Cl N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2/rA:34nClClNNN2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;s4;/rC:-.3632,-.2016,2.129;4.0516,-1.6231,-.5109;-2.3412,-.7204,-.5706;-3.1372,-.9885,.4722;-1.9925,-2.7899,.0601;-1.1338,1.446,-.3891;-1.0731,2.8452,-1.0134;-2.1812,.6133,-1.1434;.1826,.7089,-.3815;-.055,3.7707,-.3521;.6063,-.071,.6932;1.0099,.7264,-1.5043;-.2866,3.9807,1.1371;1.7933,-.7865,.6709;2.1959,.0183,-1.5605;-1.6502,-1.8327,-.7856;2.5854,-.7382,-.4641;-2.9065,-2.2461,.8334;-1.4797,1.5667,.6398;-.8664,2.7788,-2.0858;-2.068,3.2952,-.9329;-1.8912,.4642,-2.1834;-3.1593,1.0977,-1.1515;.956,3.3921,-.5181;-.1016,4.7328,-.8656;.7295,1.3225,-2.3641;-1.2972,4.3409,1.3395;.4049,4.7234,1.5318;-.1316,3.069,1.7168;2.0951,-1.3729,1.5274;2.8181,.06,-2.4434;-.9127,-1.9137,-1.5701;-3.4238,-2.729,1.6485;-3.7568,-.2942,.867; 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 1 Mult 1 NEL 148 Dim 804 ENuc 1628.6743392914 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 6.051e-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 0.254 sec Total time needed 0.573 sec 17 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2/rA:34nClClNNN2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;s4;/rC:-.3632,-.2016,2.129;4.0516,-1.6231,-.5109;-2.3412,-.7204,-.5706;-3.1372,-.9885,.4722;-1.9925,-2.7899,.0601;-1.1338,1.446,-.3891;-1.0731,2.8452,-1.0134;-2.1812,.6133,-1.1434;.1826,.7089,-.3815;-.055,3.7707,-.3521;.6063,-.071,.6932;1.0099,.7264,-1.5043;-.2866,3.9807,1.1371;1.7933,-.7865,.6709;2.1959,.0183,-1.5605;-1.6502,-1.8327,-.7856;2.5854,-.7382,-.4641;-2.9065,-2.2461,.8334;-1.4797,1.5667,.6398;-.8664,2.7788,-2.0858;-2.068,3.2952,-.9329;-1.8912,.4642,-2.1834;-3.1593,1.0977,-1.1515;.956,3.3921,-.5181;-.1016,4.7328,-.8656;.7295,1.3225,-2.3641;-1.2972,4.3409,1.3395;.4049,4.7234,1.5318;-.1316,3.069,1.7168;2.0951,-1.3729,1.5274;2.8181,.06,-2.4434;-.9127,-1.9137,-1.5701;-3.4238,-2.729,1.6485;-3.7568,-.2942,.867; 1 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 8 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2/rA:34nClClNNN2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;s4;/rC:-.3632,-.2016,2.129;4.0516,-1.6231,-.5109;-2.3412,-.7204,-.5706;-3.1372,-.9885,.4722;-1.9925,-2.7899,.0601;-1.1338,1.446,-.3891;-1.0731,2.8452,-1.0134;-2.1812,.6133,-1.1434;.1826,.7089,-.3815;-.055,3.7707,-.3521;.6063,-.071,.6932;1.0099,.7264,-1.5043;-.2866,3.9807,1.1371;1.7933,-.7865,.6709;2.1959,.0183,-1.5605;-1.6502,-1.8327,-.7856;2.5854,-.7382,-.4641;-2.9065,-2.2461,.8334;-1.4797,1.5667,.6398;-.8664,2.7788,-2.0858;-2.068,3.2952,-.9329;-1.8912,.4642,-2.1834;-3.1593,1.0977,-1.1515;.956,3.3921,-.5181;-.1016,4.7328,-.8656;.7295,1.3225,-2.3641;-1.2972,4.3409,1.3395;.4049,4.7234,1.5318;-.1316,3.069,1.7168;2.0951,-1.3729,1.5274;2.8181,.06,-2.4434;-.9127,-1.9137,-1.5701;-3.4238,-2.729,1.6485;-3.7568,-.2942,.867; -1589.50163435 1628.67433929 -3218.17597364 -5393.97913703 2175.80316339 -3174.74397043 1585.24233607 2.00268684 74.000151222610 74.000151222610 148.000302445220 -108.736330341904 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2768.7962 -2768.0294 -400.6966 -400.5845 -397.4383 -287.0460 -286.9224 -285.8144 -285.0782 -284.7743 -284.1450 -283.8666 -283.5254 -283.4736 -283.3355 -283.1274 -282.4622 -281.9988 -264.0691 -263.2976 -202.9026 -202.6716 -202.6598 -202.1409 -201.8952 -201.8823 -39.1728 -33.6985 -32.6208 -31.4658 -30.3254 -29.7873 -28.8264 -27.8521 -27.0041 -26.7335 -26.3344 -25.8760 -25.6320 -24.2514 -23.6303 -23.1310 -22.4505 -22.1399 -21.5710 -21.5198 -20.6698 -20.5137 -19.7930 -19.7259 -19.2107 -18.9091 -18.6419 -18.1898 -17.8465 -17.5185 -17.4391 -16.9228 -16.8095 -16.4588 -16.2848 -15.9238 -15.8166 -15.7695 -15.6370 -15.4938 -14.8587 -14.7051 -14.5624 -14.4769 -14.4190 -13.9384 -12.7379 -12.1820 -3.6210 -2.1928 -2.0632 -1.6646 -1.4572 -0.5541 -0.1435 0.0007 0.3468 0.4754 0.5929 0.7915 0.9118 1.0326 1.1748 1.5521 1.7354 1.9531 2.1121 2.1789 2.2723 2.5791 2.6838 2.7032 2.9209 3.1113 3.3553 3.4846 3.7895 3.8361 3.9746 4.0000 4.1467 4.2262 4.4605 4.5633 4.7604 4.9114 5.0848 5.2266 5.3618 5.5143 5.6864 5.7368 5.9031 6.1118 6.2340 6.3853 6.3962 6.7839 6.8245 6.9191 7.1696 7.2584 7.4223 7.6234 7.7288 7.8958 8.1179 8.1745 8.2128 8.4917 8.6422 8.8664 8.9818 9.0770 9.2604 9.3710 9.4407 9.6300 9.7991 9.8651 9.9359 10.1795 10.2399 10.4114 10.6226 10.6635 10.6895 10.8759 11.0809 11.1065 11.3068 11.3475 11.4903 11.5943 11.6482 11.7298 11.7929 11.8977 12.0169 12.0982 12.2841 12.3053 12.5512 12.6706 12.7365 13.0494 13.1633 13.2349 13.3742 13.6639 13.8001 13.9420 14.2247 14.4277 14.5701 14.6415 14.7856 15.1095 15.1957 15.4023 15.4946 15.7228 16.1045 16.1851 16.3331 16.6585 16.7897 17.0333 17.1262 17.4974 17.7129 17.9383 18.1769 18.3326 18.4811 18.6606 18.8948 18.9595 19.2711 19.3713 19.4911 19.6323 19.8118 20.2155 20.3778 20.5353 20.8263 20.9651 21.0417 21.1741 21.6124 21.6247 21.9880 22.2338 22.4405 22.5240 22.8852 23.1191 23.4822 23.6447 23.7192 23.8139 23.9857 24.3107 24.5050 24.7088 24.8501 25.1869 25.3444 25.6201 25.8296 25.9548 26.3034 26.4150 26.4996 26.6127 26.9337 27.1646 27.2767 27.4830 27.6830 27.9657 28.0564 28.3347 28.5289 28.7093 28.8954 29.1564 29.4693 29.6587 29.7394 30.1617 30.3153 30.4661 30.6715 30.7505 30.9346 31.1718 31.2017 31.5030 31.8974 32.1394 32.4696 32.6089 32.6598 32.9556 33.0527 33.2436 33.6171 33.6753 33.8217 33.9717 34.1912 34.3993 34.7597 34.9764 35.0209 35.2732 35.3670 35.6154 36.0750 36.2237 36.3035 36.5323 36.8295 37.2928 37.3925 37.5718 37.6087 37.8847 38.0361 38.2026 38.3798 38.4017 38.6437 38.7711 39.1007 39.2482 39.3092 39.6471 39.9168 39.9576 40.0272 40.3149 40.4035 40.7062 40.9678 41.0012 41.3715 41.5395 41.9614 42.0874 42.2296 42.4556 42.6814 42.8073 42.9049 43.0246 43.3057 43.3401 43.5092 43.9552 44.0131 44.4622 44.8510 44.9579 45.2396 45.5193 45.6832 45.9046 45.9789 46.2531 46.7064 46.8134 47.4173 47.4394 47.7872 47.8721 48.2604 48.4484 48.5972 48.6649 48.8774 49.1044 49.3721 49.4542 49.6401 49.7119 50.0889 50.4029 50.6563 50.8397 51.1846 51.4149 51.9874 52.2596 52.5432 53.0716 53.1480 53.3806 53.8414 54.3953 54.6343 54.7651 54.8553 55.1193 55.4324 55.6259 55.8496 56.1872 56.3507 56.6695 56.7733 56.8504 57.1661 57.4501 57.5865 57.8599 58.0949 58.3664 58.5954 58.7558 58.8194 60.1178 60.2491 60.3453 60.4449 60.6592 61.1863 61.5033 61.6046 61.8418 61.8991 62.1384 62.7273 62.8950 62.9616 63.3748 63.5504 63.8184 64.0348 64.4889 64.7583 64.9241 65.0688 65.6412 66.3438 66.4701 66.9348 67.3443 67.6382 68.0517 68.7404 68.9089 69.1672 69.2309 69.7542 70.0610 70.3797 70.8374 71.0889 71.4623 71.6101 71.8869 72.0319 72.3673 72.5305 72.7396 73.0678 73.3812 73.9535 74.2923 74.6031 74.7335 74.8035 75.4540 75.6808 75.8893 76.1229 76.2105 76.3714 76.5796 76.6400 76.8565 77.1547 77.2676 77.4238 77.7854 77.9258 77.9939 78.1886 78.2688 78.5539 78.7136 78.7546 79.0600 79.3481 79.4256 79.6808 80.1229 80.2835 80.3017 80.5679 80.7575 81.0124 81.2237 81.2858 81.4914 81.6509 81.8436 82.0723 82.1769 82.3325 82.6439 82.8012 83.1030 83.2464 83.7352 83.7796 83.9559 84.0373 84.3393 84.4698 84.8103 84.8464 85.1143 85.3903 85.4618 85.6384 85.7171 86.0201 86.1608 86.2766 86.3623 86.5877 86.6965 87.0809 87.2565 87.3374 87.5162 87.7379 87.8802 88.2593 88.3135 88.7724 88.8881 88.9677 89.3802 89.5161 89.8988 90.1623 90.4308 90.5691 90.9345 91.0703 91.4769 91.6058 91.8674 92.1000 92.4534 92.5986 92.8197 92.9189 93.0441 93.3668 93.4325 93.7767 93.8286 94.0495 94.3026 94.5241 94.7755 94.9694 95.0784 95.5522 95.8386 96.0095 96.2247 96.4325 96.6477 96.8710 97.1222 97.2737 97.3927 97.7132 97.9062 98.1667 98.2963 98.3833 98.7629 98.8559 99.0238 99.2102 99.6468 99.8870 99.9004 100.2683 100.4467 100.6865 100.9099 101.2145 101.2505 101.5723 102.0483 102.0870 102.2860 102.3670 102.8864 103.0868 103.3838 103.6315 103.6646 103.8776 103.9220 104.4550 104.6789 105.0173 105.0528 105.1986 105.3328 105.6929 105.9579 106.1683 106.5724 106.8453 107.0745 107.3543 107.3862 107.6537 107.7602 107.9372 108.0499 108.1566 108.4936 108.7392 108.9650 109.1219 109.5877 109.8972 109.9806 110.1195 110.6188 110.9905 111.3579 111.3978 111.8460 112.0373 112.3541 112.4891 112.6121 112.9021 113.1882 113.2134 113.4426 113.7873 114.0953 114.2066 114.5723 114.6418 114.6647 114.9513 115.1731 115.3547 115.7020 115.9816 116.2086 116.6024 116.6829 116.9034 117.2595 117.7339 117.8995 118.0328 118.3666 118.5681 118.7720 118.8790 119.0943 119.3905 120.1105 120.2070 120.4273 120.6801 121.3886 121.8233 122.0222 122.3195 122.6009 122.9919 123.1010 123.4603 123.8176 124.0959 124.3961 124.5700 125.3051 125.7524 125.8865 126.1930 126.6652 126.9371 127.0868 127.2148 127.9419 128.1349 128.4405 128.7181 128.8643 129.1719 129.3934 129.7335 130.1131 130.3262 130.3626 131.0440 131.2567 131.5114 131.9421 132.2087 132.3698 132.4005 132.5903 132.8633 133.2698 133.3473 133.5296 133.9108 134.1425 134.2740 134.6180 135.0624 135.5219 135.9071 136.4831 136.7799 137.1861 137.4078 137.9922 138.1996 138.2959 138.8986 139.7150 139.8870 140.0702 140.4069 141.0447 141.4143 141.6821 142.1573 142.2315 142.5610 143.1430 143.4682 143.7811 144.1502 144.2945 145.2668 145.7480 146.0094 146.3018 146.5458 146.7170 146.9753 147.4055 148.0000 148.2025 149.0755 149.3125 149.7193 149.8307 149.9500 150.7282 150.9707 151.2447 151.4936 151.8984 152.3307 152.6631 152.7494 153.7225 153.9623 154.2318 154.6820 154.9126 155.2633 155.4172 156.1687 156.6193 156.6668 156.8884 157.2686 157.6284 157.9986 158.6298 159.7130 161.9634 162.2306 166.0626 167.4993 171.2069 172.0398 183.9481 186.6768 193.1835 218.9663 220.1385 220.3742 220.8382 221.2181 221.8316 224.8169 224.9593 226.6734 227.7743 292.3131 293.9183 294.8903 296.9094 309.9719 310.5249 611.0770 619.9624 628.3999 630.4826 632.3715 634.0047 635.3361 637.5727 638.3505 639.0862 644.1501 644.5203 648.3670 712.6276 714.0328 876.4230 888.1098 899.7663 1.0000000 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 33 Cl Cl N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.063086 -0.006656 0.092061 -0.058222 -0.256968 0.026774 -0.199500 -0.174473 0.020008 -0.090777 -0.005721 -0.226801 -0.258264 -0.074263 -0.116399 0.138155 0.053751 0.182586 0.098274 0.090992 0.097880 0.143277 0.142002 0.080585 0.092053 0.142700 0.086941 0.109465 0.067686 0.134591 0.145216 0.184980 0.191609 0.209541 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 Cl Cl N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 17.0631 17.0067 6.9079 7.0582 7.2570 5.9732 6.1995 6.1745 5.9800 6.0908 6.0057 6.2268 6.2583 6.0743 6.1164 5.8618 5.9462 5.8174 0.9017 0.9090 0.9021 0.8567 0.8580 0.9194 0.9079 0.8573 0.9131 0.8905 0.9323 0.8654 0.8548 0.8150 0.8084 0.7905 17.0000 17.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 1.0000 -0.0631 -0.0067 0.0921 -0.0582 -0.2570 0.0268 -0.1995 -0.1745 0.0200 -0.0908 -0.0057 -0.2268 -0.2583 -0.0743 -0.1164 0.1382 0.0538 0.1826 0.0983 0.0910 0.0979 0.1433 0.1420 0.0806 0.0921 0.1427 0.0869 0.1095 0.0677 0.1346 0.1452 0.1850 0.1916 0.2095 1.2710 1.2990 3.3163 3.4763 3.0461 3.7154 3.9543 3.8104 3.2678 3.8824 3.9663 3.9839 3.9329 4.0045 4.0493 4.0301 4.0456 3.9593 1.0339 1.0084 1.0068 0.9998 1.0057 1.0080 1.0087 1.0042 1.0029 1.0102 1.0039 1.0138 1.0070 0.9837 0.9779 0.9975 1.2710 1.2990 3.3163 3.4763 3.0461 3.7154 3.9543 3.8104 3.2678 3.8824 3.9663 3.9839 3.9329 4.0045 4.0493 4.0301 4.0456 3.9593 1.0339 1.0084 1.0068 0.9998 1.0057 1.0080 1.0087 1.0042 1.0029 1.0102 1.0039 1.0138 1.0070 0.9837 0.9779 0.9975 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0905 1.1099 1.0010 0.8183 1.3883 1.3437 0.9540 1.4555 1.4933 0.9415 0.8522 0.8333 1.0331 0.9527 0.9934 1.0072 1.0003 1.0155 1.2208 1.2992 0.9279 0.9959 1.0035 1.4272 1.5018 0.9924 0.9970 0.9929 0.9811 1.4011 0.9493 1.3901 0.9632 0.9498 0.9429 0 10 1 16 2 3 2 7 2 15 3 17 3 33 4 15 4 17 5 6 5 7 5 8 5 18 6 9 6 19 6 20 7 21 7 22 8 10 8 11 9 12 9 23 9 24 10 13 11 14 11 25 12 26 12 27 12 28 13 16 13 29 14 16 14 30 15 31 17 32 -0.019838563 -1589.521472916637 -16.45789 12.43936 -4.01852 25.51292 -25.40283 0.11009 -6.75077 6.14002 -0.61075 4.06616 10.33536