Orca 4.2.1 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 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 34 35 36 37 Cl F F F O N N N C C 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 1 2 2 2 3 4 4 4 5 5 5 5 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 6 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38nClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:-4.9994,1.662,.3218;-1.0696,-2.9252,.6204;-2.6483,-2.7707,-.828;-.6517,-2.1739,-1.3525;2.241,1.3095,-1.6028;2.6437,-.8818,.2946;.4684,-.4934,.8066;4.1602,-1.9436,1.501;1.3992,-.3539,-.035;1.2843,.3192,-1.3918;2.0991,2.4399,-.7713;-.809,.016,.6294;3.1485,3.4646,-1.146;-1.845,-.7663,.1045;-1.1056,1.3041,1.0705;-3.1315,-.2539,.0121;3.8002,-.9231,-.4668;3.0421,4.7136,-.2829;2.9401,-1.5235,1.4748;-1.5566,-2.1641,-.3578;-2.3858,1.8163,.9754;-3.3967,1.0337,.443;4.7074,-1.5775,.2967;.2657,.7098,-1.4992;1.4229,-.4375,-2.1685;2.216,2.1663,.2883;1.0921,2.8693,-.8808;4.1393,3.018,-1.0359;3.0356,3.7265,-2.2005;-.3155,1.9032,1.5036;-3.9337,-.8515,-.3961;3.8819,-.4793,-1.4412;2.0708,5.1981,-.3947;3.1771,4.4831,.775;3.8027,5.4436,-.5559;2.2023,-1.6431,2.2508;-2.5966,2.8198,1.3184;5.7314,-1.8068,.0498; 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 Number of auxiliary basis functions 1294 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 934 ENuc 2144.0414708182 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 5.582e-06 Time for diagonalization 0.326 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.177 sec Total time needed 0.506 sec 17 9 9 9 8 7 7 7 6 6 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 1 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38nClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:-4.9994,1.662,.3218;-1.0696,-2.9252,.6204;-2.6483,-2.7707,-.828;-.6517,-2.1739,-1.3525;2.241,1.3095,-1.6028;2.6437,-.8818,.2946;.4684,-.4934,.8066;4.1602,-1.9436,1.501;1.3992,-.3539,-.035;1.2843,.3192,-1.3918;2.0991,2.4399,-.7713;-.809,.016,.6294;3.1485,3.4646,-1.146;-1.845,-.7663,.1045;-1.1056,1.3041,1.0705;-3.1315,-.2539,.0121;3.8002,-.9231,-.4668;3.0421,4.7136,-.2829;2.9401,-1.5235,1.4748;-1.5566,-2.1641,-.3578;-2.3858,1.8163,.9754;-3.3967,1.0337,.443;4.7074,-1.5775,.2967;.2657,.7098,-1.4992;1.4229,-.4375,-2.1685;2.216,2.1663,.2883;1.0921,2.8693,-.8808;4.1393,3.018,-1.0359;3.0356,3.7265,-2.2005;-.3155,1.9032,1.5036;-3.9337,-.8515,-.3961;3.8819,-.4793,-1.4412;2.0708,5.1981,-.3947;3.1771,4.4831,.775;3.8027,5.4436,-.5559;2.2023,-1.6431,2.2508;-2.5966,2.8198,1.3184;5.7314,-1.8068,.0498; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38nClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:-4.9994,1.662,.3218;-1.0696,-2.9252,.6204;-2.6483,-2.7707,-.828;-.6517,-2.1739,-1.3525;2.241,1.3095,-1.6028;2.6437,-.8818,.2946;.4684,-.4934,.8066;4.1602,-1.9436,1.501;1.3992,-.3539,-.035;1.2843,.3192,-1.3918;2.0991,2.4399,-.7713;-.809,.016,.6294;3.1485,3.4646,-1.146;-1.845,-.7663,.1045;-1.1056,1.3041,1.0705;-3.1315,-.2539,.0121;3.8002,-.9231,-.4668;3.0421,4.7136,-.2829;2.9401,-1.5235,1.4748;-1.5566,-2.1641,-.3578;-2.3858,1.8163,.9754;-3.3967,1.0337,.443;4.7074,-1.5775,.2967;.2657,.7098,-1.4992;1.4229,-.4375,-2.1685;2.216,2.1663,.2883;1.0921,2.8693,-.8808;4.1393,3.018,-1.0359;3.0356,3.7265,-2.2005;-.3155,1.9032,1.5036;-3.9337,-.8515,-.3961;3.8819,-.4793,-1.4412;2.0708,5.1981,-.3947;3.1771,4.4831,.775;3.8027,5.4436,-.5559;2.2023,-1.6431,2.2508;-2.5966,2.8198,1.3184;5.7314,-1.8068,.0498; -1579.95725650 2144.04147082 -3723.99872732 -6429.54805649 2705.54932917 -3154.90495932 1574.94770281 2.00318077 89.000103674526 89.000103674526 178.000207349051 -123.751385428116 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.5730 -675.5847 -675.5428 -675.4452 -524.3139 -394.5822 -393.1059 -392.1406 -286.8245 -283.0224 -281.9579 -281.8918 -281.7856 -281.4130 -281.2473 -280.9835 -280.7950 -280.7237 -280.6133 -280.5605 -280.1540 -279.9136 -279.6994 -260.8711 -199.7096 -199.4725 -199.4673 -39.4009 -36.8835 -36.8060 -32.5515 -31.7191 -29.9483 -28.2719 -27.6247 -26.5230 -25.2772 -25.1421 -24.2540 -23.7806 -23.3526 -22.7206 -21.8482 -21.0311 -20.8703 -20.3040 -19.6684 -19.5570 -19.3743 -19.2804 -18.9387 -18.4855 -17.8642 -17.3396 -17.0859 -16.7549 -16.4649 -16.1462 -15.9804 -15.9130 -15.7265 -15.5346 -15.4537 -15.1930 -14.9419 -14.7673 -14.6833 -14.5540 -14.3173 -14.3015 -14.2352 -14.0311 -13.9399 -13.5894 -13.3766 -13.0182 -12.9475 -12.5600 -12.3140 -12.0874 -11.9630 -11.5100 -11.3466 -10.6142 -10.3759 -10.2432 -10.1750 -9.0267 -8.8880 0.3701 0.7185 0.9812 2.5251 2.8480 3.0522 3.2162 3.5040 3.6465 3.7761 4.0947 4.2864 4.3238 4.4461 4.6832 4.7411 4.8273 4.9393 5.1189 5.3212 5.3460 5.5551 5.7057 5.7584 6.0355 6.1716 6.2542 6.2751 6.4594 6.7146 6.8452 7.0154 7.2192 7.2821 7.4652 7.4820 7.5861 7.8018 7.9462 8.0731 8.2144 8.2309 8.3933 8.5030 8.6302 8.7450 8.9181 9.0199 9.0854 9.1610 9.3615 9.4077 9.4980 9.6377 9.8355 9.9633 10.2459 10.3093 10.4375 10.5116 10.7497 10.9796 11.1013 11.1493 11.4437 11.5108 11.6986 11.8172 11.9104 11.9734 12.1459 12.1885 12.2736 12.4495 12.5724 12.7246 12.8071 12.8666 12.9369 13.1034 13.1750 13.3759 13.5294 13.6525 13.7412 13.9043 13.9753 14.0512 14.1302 14.1961 14.3661 14.6465 14.6935 14.7070 14.8444 14.9011 14.9990 15.1149 15.2025 15.3037 15.5932 15.6555 15.8408 15.9506 16.0074 16.1690 16.4553 16.4907 16.6103 16.7557 16.9285 16.9859 17.2823 17.3901 17.5296 17.7650 17.8634 17.9686 18.1200 18.2980 18.5644 18.6648 18.8132 19.0378 19.1460 19.3275 19.4990 19.8355 20.0237 20.2355 20.3963 20.4156 20.6115 20.7887 20.8780 21.2449 21.3456 21.5436 21.6652 21.7817 21.8960 22.1820 22.2143 22.3691 22.5112 22.6656 22.7408 22.8002 22.9496 23.0273 23.2152 23.3234 23.3756 23.8980 23.9931 24.1316 24.3143 24.4394 24.7706 25.0241 25.1463 25.3099 25.3576 25.4090 25.7547 25.9170 26.2323 26.4520 26.5740 26.7436 27.0622 27.1469 27.4329 27.6278 27.9128 27.9910 28.0028 28.1249 28.3610 28.4551 28.6755 28.7673 29.0035 29.2383 29.2903 29.5005 29.6213 29.6700 29.8609 30.0103 30.2804 30.4877 30.5964 30.7059 31.0288 31.2106 31.4771 31.5740 31.7163 31.8738 31.8968 31.9962 32.1660 32.4084 32.4350 32.6832 32.9152 33.2859 33.5413 33.6414 33.7399 34.0827 34.3058 34.5142 34.5686 34.7936 34.9998 35.2943 35.4536 35.6872 35.7615 35.8477 36.1681 36.2755 36.4969 36.7806 36.9332 37.1027 37.2950 37.6308 37.7938 37.8323 38.1589 38.2327 38.4855 38.6012 39.0587 39.1605 39.3172 39.3671 39.6472 39.8597 39.9532 39.9719 40.1991 40.3473 40.6989 40.8861 40.9849 41.2498 41.4042 41.6694 41.7253 41.8170 42.1297 42.2525 42.4547 42.6163 42.8646 43.0869 43.1763 43.4536 43.6182 43.7464 43.9137 44.0899 44.1961 44.3441 44.6785 44.7813 44.9871 45.1421 45.6112 45.6931 45.8137 45.9028 46.2360 46.3280 46.4285 46.7837 46.8670 47.1382 47.3441 47.5188 47.7612 47.8790 47.9336 47.9709 48.3782 48.7001 48.9669 49.2735 49.3275 49.6666 49.8676 49.9801 50.4209 50.6178 50.6881 50.9925 51.3065 51.3721 51.7318 52.0326 52.0816 52.2302 52.5278 52.8089 52.9146 53.4472 53.9204 54.0042 54.3737 54.4918 54.6864 54.8615 55.0886 55.5504 55.9250 56.1428 56.2605 56.4982 56.8667 56.9814 57.4918 57.5548 57.6510 57.8086 57.9120 58.1158 58.4398 58.6745 59.2355 59.3139 59.5413 59.7319 59.8973 60.1333 60.3196 60.7426 61.0543 61.2020 61.4657 61.8345 62.0690 62.3192 62.6681 62.6989 62.8433 63.3401 63.5091 63.8642 64.0979 64.1954 64.3019 64.5585 64.6036 64.8648 65.1015 65.4399 65.6013 65.8185 66.1172 66.3114 66.8753 66.9581 67.2439 67.4032 67.7762 67.8692 68.2861 68.6157 68.7547 69.1687 69.5258 69.7703 70.2716 70.5029 70.7987 70.8886 71.2775 71.7684 71.8626 72.0525 72.3136 72.6149 72.8001 72.9283 73.1960 73.3055 73.8723 74.2691 74.4280 74.8251 74.8852 75.0412 75.0787 75.3710 75.6815 76.1508 76.2125 76.6300 76.7449 77.2499 77.7390 77.9332 78.2479 78.4153 78.5555 78.9264 79.0167 79.2233 79.2678 79.5760 79.6767 79.7726 80.1128 80.2429 80.4161 80.4951 80.6015 81.0046 81.2040 81.2904 81.3445 81.4353 81.7822 81.9276 82.0377 82.1995 82.4332 82.6083 82.6959 82.8442 83.1190 83.2842 83.4463 83.5524 83.6864 83.7931 84.0248 84.0572 84.2239 84.3983 84.5611 84.7888 84.8072 84.9068 85.2317 85.3096 85.5924 85.7157 85.7500 85.9989 86.3485 86.5039 86.5236 86.8726 86.9132 87.0289 87.1809 87.4384 87.6434 87.6757 87.9374 88.0640 88.2583 88.2890 88.3739 88.4908 88.8169 88.9798 89.1637 89.2991 89.3916 89.5463 89.7729 89.7851 89.8798 89.9930 90.1748 90.2704 90.4898 90.7515 90.9479 90.9813 91.2044 91.3181 91.4399 91.6545 91.7824 91.8538 92.0941 92.4101 92.5639 92.5818 92.9539 93.3624 93.6525 93.7478 93.9172 94.0917 94.2719 94.4446 94.6414 94.6668 95.1487 95.3863 95.6023 95.6287 95.7778 95.9797 96.2642 96.3974 96.4342 96.8927 97.1600 97.3039 97.4574 97.6889 98.0844 98.3120 98.4042 98.5535 98.7706 99.0375 99.2610 99.4462 99.5764 99.8148 99.9430 100.0614 100.3780 100.7478 100.8621 100.9810 101.3164 101.6139 101.9466 102.1473 102.3404 102.5230 102.6219 103.1935 103.2789 103.4377 103.6216 103.8683 104.0999 104.2355 104.4324 104.8101 104.8473 104.9423 105.1581 105.2470 105.5511 105.7888 105.9747 106.0264 106.2581 106.5410 106.6840 106.7539 106.9479 107.0688 107.2266 107.3975 107.5762 108.0080 108.3066 108.3277 108.4841 108.6247 108.8996 109.1194 109.3372 109.5122 109.6057 109.7120 110.0150 110.1431 110.2098 110.5402 110.6342 110.7142 110.9729 111.0837 111.2169 111.7079 111.9098 112.2033 112.3128 112.5239 112.7084 112.8526 113.0803 113.1229 113.4068 113.7483 113.9265 114.2962 114.3666 114.6163 114.7565 115.0032 115.0539 115.3681 115.5610 115.5925 115.8621 116.4663 116.6047 116.8359 117.0082 117.3598 117.7043 117.7612 117.9723 118.0695 118.1440 118.5095 118.5549 119.0797 119.1882 119.3041 119.4547 119.9139 120.1969 120.4257 120.5451 120.7829 120.9772 121.0004 121.5017 121.5744 121.9093 122.2416 122.6324 122.8853 123.1091 123.2062 123.3338 123.5192 124.1258 124.5936 125.1751 125.4298 125.5724 125.9793 126.2462 126.5179 126.6825 127.3424 127.4502 127.6737 128.3341 129.1520 129.7712 129.8471 130.1346 130.3009 130.7389 131.0879 131.2334 131.4084 132.1667 132.3791 132.4437 132.6501 132.9543 133.4174 133.8237 134.2172 134.2929 134.4705 134.6389 134.9915 135.1794 135.2992 135.5317 135.7091 136.2846 136.4798 137.1196 137.1685 137.3556 137.9150 138.0310 138.1068 138.5221 139.0218 139.2103 139.8964 140.2722 140.3651 140.9459 141.4182 141.8423 142.2128 142.2825 142.5240 142.6704 143.4008 143.7223 143.8237 144.0682 144.1614 144.5199 145.4190 145.8851 146.2641 146.4623 146.5806 146.9184 147.2401 147.5984 147.7666 147.9942 148.1348 148.2049 148.6802 149.1040 149.1366 149.4525 149.9634 150.5317 150.8190 151.0439 151.4735 151.7274 151.8350 152.3567 152.5163 152.7552 152.8465 153.1864 153.5517 153.7649 154.2728 154.4921 155.0575 155.3257 155.4962 155.6999 156.3072 156.4966 157.1584 157.3065 157.6042 158.0777 158.1798 158.8870 159.3169 159.8649 161.4543 161.7232 162.4522 163.1916 165.1837 165.5513 166.3344 167.8335 168.2176 169.2961 169.8881 171.2454 173.8139 175.5187 176.4743 176.9932 178.1898 187.2993 187.4775 188.0935 188.4379 188.5858 188.7839 188.9514 189.1170 189.3237 189.4053 189.6231 190.7756 192.3826 192.5208 193.5089 194.2493 194.5524 195.6360 196.7189 202.8869 203.0546 203.2362 204.9739 206.0244 206.4857 209.1633 210.1745 221.3386 222.7546 223.2136 227.1009 227.9733 228.9015 229.1451 229.4516 232.9431 233.7995 235.7483 238.8757 240.9147 241.6804 244.6475 246.2334 247.4767 248.2222 250.6062 251.8630 294.6192 297.2097 312.3525 614.6593 625.4876 626.1532 629.4038 632.5570 634.8387 636.4465 637.0306 639.5542 640.0703 641.2575 645.5054 646.1181 646.8950 652.6063 713.9526 883.8117 896.1873 906.0074 1209.4037 1558.7235 1560.5255 1566.6910 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 33 34 35 36 37 Cl F F F O N N N C C 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 -0.067606 -0.157426 -0.169522 -0.179144 -0.323137 -0.027867 -0.275997 -0.291926 0.148905 0.015268 0.016285 0.094758 -0.087026 -0.157506 -0.194766 -0.081696 -0.116740 -0.258220 0.051330 0.563238 -0.094914 0.072919 -0.084504 0.115848 0.133653 0.069677 0.076096 0.067500 0.065826 0.134701 0.131544 0.157234 0.074638 0.077686 0.092154 0.150781 0.127408 0.130551 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 Cl F F F O N N N C C 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 17.0676 9.1574 9.1695 9.1791 8.3231 7.0279 7.2760 7.2919 5.8511 5.9847 5.9837 5.9052 6.0870 6.1575 6.1948 6.0817 6.1167 6.2582 5.9487 5.4368 6.0949 5.9271 6.0845 0.8842 0.8663 0.9303 0.9239 0.9325 0.9342 0.8653 0.8685 0.8428 0.9254 0.9223 0.9078 0.8492 0.8726 0.8694 17.0000 9.0000 9.0000 9.0000 8.0000 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 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 -0.0676 -0.1574 -0.1695 -0.1791 -0.3231 -0.0279 -0.2760 -0.2919 0.1489 0.0153 0.0163 0.0948 -0.0870 -0.1575 -0.1948 -0.0817 -0.1167 -0.2582 0.0513 0.5632 -0.0949 0.0729 -0.0845 0.1158 0.1337 0.0697 0.0761 0.0675 0.0658 0.1347 0.1315 0.1572 0.0746 0.0777 0.0922 0.1508 0.1274 0.1306 1.2366 1.1510 1.1367 1.1160 1.9724 3.3132 2.9818 3.1365 3.8628 3.9170 3.9257 3.9923 3.9218 3.8704 4.0062 3.9748 3.8914 3.9446 4.0311 4.4173 4.0197 3.9374 4.0486 1.0041 0.9923 0.9850 0.9918 1.0117 1.0133 1.0062 1.0254 1.0140 1.0035 1.0031 1.0063 1.0160 1.0097 1.0077 1.2366 1.1510 1.1367 1.1160 1.9724 3.3132 2.9818 3.1365 3.8628 3.9170 3.9257 3.9923 3.9218 3.8704 4.0062 3.9748 3.8914 3.9446 4.0311 4.4173 4.0197 3.9374 4.0486 1.0041 0.9923 0.9850 0.9918 1.0117 1.0133 1.0062 1.0254 1.0140 1.0035 1.0031 1.0063 1.0160 1.0097 1.0077 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.0170 1.1544 1.1439 1.0910 0.9735 0.9445 1.0679 1.0879 1.1493 1.7837 1.0522 1.7662 1.2905 0.8753 1.0206 0.9777 0.9810 0.9732 0.9635 1.3705 1.3884 0.9368 0.9988 1.0014 1.4009 1.0008 1.4524 0.9658 1.4072 0.9392 1.7018 0.9501 0.9908 0.9914 0.9937 0.9620 1.3985 0.9655 0.9890 0 21 1 19 2 19 3 19 4 9 4 10 5 8 5 16 5 18 6 8 6 11 7 18 7 22 8 9 9 23 9 24 10 12 10 25 10 26 11 13 11 14 12 17 12 27 12 28 13 15 13 19 14 20 14 29 15 21 15 30 16 22 16 31 17 32 17 33 17 34 18 35 20 21 20 36 22 37 -0.019186856 -1579.976443358005 35.34000 -35.48866 -0.14866 30.45187 -28.73846 1.71341 -2.96183 2.27021 -0.69162 1.85371 4.71175