Orca 5.0.3 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 38 39 40 Cl F F F F F F F O O C C 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 1 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 404.62252239999975 AuxInfo=1/0/N:27,14,15,16,19,26,21,12,18,13,24,25,23,22,17,11,20,1,7,8,6,5,2,3,4,10,9/E:(2,3)(11,12)(13,14)(19,20)(21,22)(23,24,25)/CRV:4.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,26.1/rA:41nClFFFFFFFOO1CCCCCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11s12;s11;s11;s12;s9s10s13;s1s16;s9;s2s3s4s18;s19;s5s21;s6s21;s7s23;s8s22;s24s25;s26;s12;s13;s14;s14;s14;s15;s15;s15;s16;s19;s19;s27;s27;s27;/rC:-4.4785,1.8825,.4382;-5.042,2.2438,-2.4768;-3.0995,1.6322,-3.1771;-3.2992,3.362,-1.9102;1.6989,.846,-.3264;4.283,-2.8243,1.0449;5.9374,-1.1716,2.3308;3.3419,2.4981,.9747;.7401,-1.9032,.285;-.4269,-1.5188,-1.5905;-2.8717,-2.2053,.2286;-2.7433,-.7093,.302;-1.5262,-1.5949,.543;-3.1362,-2.8946,-1.0872;-3.5654,-2.8749,1.3916;-2.8821,.1484,-.8793;-.3849,-1.6539,-.3972;-3.6036,1.2635,-.9156;1.9817,-1.9253,-.4155;-3.7579,2.1286,-2.1306;2.9434,-1.0333,.3109;2.7412,.3377,.326;4.0376,-1.5154,1.0097;4.8945,-.6595,1.6776;3.5942,1.1905,.9997;4.6966,.712,1.6924;5.6275,1.6141,2.4433;-3.1221,-.2668,1.2156;-1.2237,-1.6537,1.5817;-2.798,-3.9309,-1.0407;-4.2097,-2.9068,-1.2808;-2.6487,-2.4318,-1.9394;-3.2288,-3.9073,1.4994;-3.3736,-2.363,2.3351;-4.6452,-2.8895,1.2363;-2.3686,-.1412,-1.7859;1.8518,-1.5962,-1.4467;2.3426,-2.9527,-.4375;6.6674,1.3587,2.2473;5.4817,2.6554,2.1713;5.4663,1.5262,3.5184; 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 1479 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 212 Dim 1044 ENuc 2744.3869240535 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 1.136e-05 Time for diagonalization 0.745 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.637 sec Total time needed 1.399 sec 17 9 9 9 9 9 9 9 8 8 6 6 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 1 404.62252239999975 AuxInfo=1/0/N:27,14,15,16,19,26,21,12,18,13,24,25,23,22,17,11,20,1,7,8,6,5,2,3,4,10,9/E:(2,3)(11,12)(13,14)(19,20)(21,22)(23,24,25)/CRV:4.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,26.1/rA:41nClFFFFFFFOO1CCCCCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11s12;s11;s11;s12;s9s10s13;s1s16;s9;s2s3s4s18;s19;s5s21;s6s21;s7s23;s8s22;s24s25;s26;s12;s13;s14;s14;s14;s15;s15;s15;s16;s19;s19;s27;s27;s27;/rC:-4.4785,1.8825,.4382;-5.042,2.2438,-2.4768;-3.0995,1.6322,-3.1771;-3.2992,3.362,-1.9102;1.6989,.846,-.3264;4.283,-2.8243,1.0449;5.9374,-1.1716,2.3308;3.3419,2.4981,.9747;.7401,-1.9032,.285;-.4269,-1.5188,-1.5905;-2.8717,-2.2053,.2286;-2.7433,-.7093,.302;-1.5262,-1.5949,.543;-3.1362,-2.8946,-1.0872;-3.5654,-2.8749,1.3916;-2.8821,.1484,-.8793;-.3849,-1.6539,-.3972;-3.6036,1.2635,-.9156;1.9817,-1.9253,-.4155;-3.7579,2.1286,-2.1306;2.9434,-1.0333,.3109;2.7412,.3377,.326;4.0376,-1.5154,1.0097;4.8945,-.6595,1.6776;3.5942,1.1905,.9997;4.6966,.712,1.6924;5.6275,1.6141,2.4433;-3.1221,-.2668,1.2156;-1.2237,-1.6537,1.5817;-2.798,-3.9309,-1.0407;-4.2097,-2.9068,-1.2808;-2.6487,-2.4318,-1.9394;-3.2288,-3.9073,1.4994;-3.3736,-2.363,2.3351;-4.6452,-2.8895,1.2363;-2.3686,-.1412,-1.7859;1.8518,-1.5962,-1.4467;2.3426,-2.9527,-.4375;6.6674,1.3587,2.2473;5.4817,2.6554,2.1713;5.4663,1.5262,3.5184; 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 4 404.62252239999975 AuxInfo=1/0/N:27,14,15,16,19,26,21,12,18,13,24,25,23,22,17,11,20,1,7,8,6,5,2,3,4,10,9/E:(2,3)(11,12)(13,14)(19,20)(21,22)(23,24,25)/CRV:4.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,26.1/rA:41nClFFFFFFFOO1CCCCCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11s12;s11;s11;s12;s9s10s13;s1s16;s9;s2s3s4s18;s19;s5s21;s6s21;s7s23;s8s22;s24s25;s26;s12;s13;s14;s14;s14;s15;s15;s15;s16;s19;s19;s27;s27;s27;/rC:-4.4785,1.8825,.4382;-5.042,2.2438,-2.4768;-3.0995,1.6322,-3.1771;-3.2992,3.362,-1.9102;1.6989,.846,-.3264;4.283,-2.8243,1.0449;5.9374,-1.1716,2.3308;3.3419,2.4981,.9747;.7401,-1.9032,.285;-.4269,-1.5188,-1.5905;-2.8717,-2.2053,.2286;-2.7433,-.7093,.302;-1.5262,-1.5949,.543;-3.1362,-2.8946,-1.0872;-3.5654,-2.8749,1.3916;-2.8821,.1484,-.8793;-.3849,-1.6539,-.3972;-3.6036,1.2635,-.9156;1.9817,-1.9253,-.4155;-3.7579,2.1286,-2.1306;2.9434,-1.0333,.3109;2.7412,.3377,.326;4.0376,-1.5154,1.0097;4.8945,-.6595,1.6776;3.5942,1.1905,.9997;4.6966,.712,1.6924;5.6275,1.6141,2.4433;-3.1221,-.2668,1.2156;-1.2237,-1.6537,1.5817;-2.798,-3.9309,-1.0407;-4.2097,-2.9068,-1.2808;-2.6487,-2.4318,-1.9394;-3.2288,-3.9073,1.4994;-3.3736,-2.363,2.3351;-4.6452,-2.8895,1.2363;-2.3686,-.1412,-1.7859;1.8518,-1.5962,-1.4467;2.3426,-2.9527,-.4375;6.6674,1.3587,2.2473;5.4817,2.6554,2.1713;5.4663,1.5262,3.5184; -1965.97747901 2744.38692405 -4710.36440306 -8168.84162655 3458.47722348 -3925.80341096 1959.82593195 2.00313882 106.000165900034 106.000165900034 212.000331800068 -152.598661728575 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.5544 -675.5241 -675.4700 -675.4404 -675.4179 -675.4051 -675.2416 -675.2359 -525.0582 -523.2772 -286.6404 -283.6685 -282.8710 -282.8125 -282.7507 -282.7386 -281.9728 -281.8473 -281.1017 -281.0069 -280.9674 -280.7295 -280.6897 -280.6620 -280.2470 -279.8462 -279.6593 -260.8239 -199.6646 -199.4202 -199.4131 -39.1894 -37.6295 -37.5929 -37.2094 -37.1807 -36.6909 -36.5596 -33.9428 -31.4462 -28.1599 -28.0156 -27.5597 -25.8720 -24.6329 -24.3519 -24.3283 -23.6740 -22.9945 -22.5073 -22.3216 -21.1781 -21.0134 -20.5755 -20.0831 -19.2476 -19.1379 -19.1321 -18.8429 -18.6483 -18.5381 -18.1864 -18.0139 -17.7067 -17.2266 -17.2055 -17.0383 -16.6489 -16.3775 -16.2372 -16.0208 -15.9437 -15.7860 -15.7444 -15.7078 -15.5602 -15.3628 -15.0911 -15.0089 -14.7409 -14.7273 -14.5963 -14.5214 -14.3619 -14.2349 -14.1727 -14.0687 -13.9900 -13.8692 -13.5629 -13.4287 -13.3361 -13.2380 -13.1494 -13.0606 -12.9799 -12.5406 -12.3659 -11.5880 -11.4867 -11.3893 -10.8147 -10.6271 -9.7391 -9.4053 -9.3714 0.7953 1.1721 1.6271 2.1195 2.4266 2.9100 3.0653 3.5978 3.6806 4.0913 4.3183 4.4694 4.5324 4.5958 4.6564 4.9000 5.0042 5.0885 5.1887 5.4400 5.4640 5.6812 5.8420 5.9719 6.0651 6.1411 6.2248 6.3774 6.5021 6.5078 6.7508 6.7923 6.9460 7.0125 7.0858 7.1328 7.3141 7.5061 7.5919 7.7161 7.9229 7.9410 8.0529 8.3071 8.3546 8.6434 8.8037 8.8805 9.1308 9.2115 9.3612 9.4526 9.5141 9.5972 9.6194 9.7226 9.8755 10.1342 10.3568 10.5098 10.6002 10.6456 10.7734 10.8567 10.9638 11.0884 11.1727 11.3755 11.5518 11.5912 11.7701 11.8306 11.9262 12.0863 12.1311 12.3022 12.4298 12.5602 12.7172 12.7778 12.8509 12.9827 13.1121 13.1425 13.1785 13.2724 13.4072 13.4659 13.5694 13.6346 13.8251 13.8928 13.9849 14.2306 14.2772 14.4435 14.4841 14.5557 14.5973 14.6534 14.8500 14.9617 14.9920 15.1025 15.2391 15.3366 15.5456 15.6001 15.7625 15.9534 16.0151 16.1419 16.3527 16.4530 16.6219 16.7041 16.9573 16.9874 17.1054 17.2173 17.3198 17.4164 17.6768 17.8213 17.8884 18.0515 18.4780 18.5395 18.7450 18.8182 18.9925 19.2642 19.4618 19.6398 19.9079 19.9451 20.0189 20.3193 20.4194 20.4949 20.7881 20.9219 21.0660 21.2640 21.3624 21.4686 21.6268 21.8209 22.0519 22.1210 22.3293 22.4577 22.7108 22.7958 22.8913 22.9630 23.0774 23.2821 23.4941 23.6978 23.8495 23.9492 23.9645 24.1158 24.3678 24.4399 24.6580 24.7660 24.9190 24.9428 25.1064 25.2474 25.3877 25.5034 25.5728 25.7797 26.0592 26.1309 26.2950 26.4085 26.5096 26.6373 26.7382 27.0668 27.1678 27.4670 27.6263 27.6929 27.8126 27.9611 28.1167 28.1263 28.1840 28.3494 28.6055 28.6295 28.7038 28.9030 29.1278 29.3408 29.5200 29.5914 29.6495 29.8550 30.0789 30.2146 30.4962 30.5863 30.6874 30.7450 30.9331 31.0745 31.2980 31.5380 31.5596 31.8122 32.0302 32.1019 32.3113 32.3720 32.4111 32.9504 33.0941 33.2416 33.3734 33.6167 33.7934 33.8560 33.9643 34.2143 34.4522 34.4868 34.5774 34.7955 35.2324 35.3762 35.5477 35.8459 35.9271 36.0959 36.2401 36.3377 36.4248 36.8085 36.9002 37.0097 37.1835 37.4771 37.5848 37.7490 37.9439 38.0460 38.2427 38.3583 38.5174 38.9008 39.1339 39.2402 39.3434 39.5400 39.7818 40.0610 40.3500 40.4543 40.7049 40.8590 41.0396 41.3002 41.3183 41.5693 41.8031 41.9307 42.1622 42.2909 42.4211 42.4881 42.6938 42.8011 42.9284 43.0147 43.2573 43.2953 43.4612 43.5470 43.5868 43.7450 43.9086 44.0798 44.3509 44.4464 44.5413 44.7257 45.0639 45.1586 45.5061 45.5941 45.6765 45.8329 46.4020 46.6124 46.8343 47.2905 47.4188 47.7536 47.7855 48.3069 48.8283 48.9988 49.1648 49.4575 50.0601 50.2270 50.4107 50.6257 50.7417 50.8228 50.9393 51.2872 51.5510 51.9045 52.0809 52.2336 52.2848 52.5376 52.7110 52.7182 52.8740 53.0540 53.3879 53.8320 54.0729 54.3862 54.4999 55.2288 55.5896 55.7677 55.8480 55.9204 56.1237 56.3133 56.4427 56.5061 56.6552 56.9533 57.0537 57.3838 57.7275 58.0114 58.1794 58.3465 58.6270 58.8457 59.1855 59.2432 59.4681 59.5519 59.6822 60.0591 60.1640 60.2404 60.5588 60.6724 60.8521 61.0746 61.1550 61.4205 61.5732 61.7197 62.0317 62.2358 62.6111 62.7020 62.7994 63.1485 63.3512 63.5506 63.8171 63.9884 64.1226 64.2425 64.5497 64.7268 64.8989 65.1619 65.3602 65.8043 66.3311 66.5027 66.7358 66.8148 67.0892 67.1929 67.2878 67.4405 67.9199 68.1289 68.8308 68.9601 69.2379 69.7553 69.9028 69.9303 70.3874 70.5920 70.7819 70.9898 71.0016 71.1436 71.2202 71.4820 71.8061 72.0684 72.1633 72.2925 72.3084 72.6869 72.7759 72.8409 73.0326 73.4415 73.7203 73.8947 74.0343 74.6650 74.7793 75.2508 75.2929 75.5939 75.7523 76.0252 76.3524 76.7835 76.8694 77.0931 77.3763 77.5563 77.8330 77.9592 78.0514 78.2006 78.4882 78.5511 78.6463 78.8278 78.8520 78.9735 79.1496 79.2662 79.4604 79.6404 79.7925 79.8727 79.9954 80.2012 80.4593 80.7883 80.8883 81.0212 81.0697 81.2459 81.3524 81.6113 81.7051 81.7119 81.8446 82.0325 82.1437 82.3925 82.4428 82.5283 82.9537 83.0085 83.2744 83.5774 83.6547 83.6766 83.8441 84.1530 84.2607 84.3618 84.4835 84.5126 84.6396 84.8084 85.0278 85.1860 85.2784 85.4112 85.5202 85.6369 85.9401 86.0685 86.1714 86.4786 86.6163 86.7160 86.9709 87.0462 87.3397 87.4355 87.8028 87.8526 87.9754 88.1142 88.3706 88.4542 88.9465 88.9888 89.0418 89.2204 89.4122 89.5114 89.6747 89.7558 89.8702 89.9600 90.0642 90.1436 90.4492 90.6948 90.9278 91.1003 91.2420 91.4170 91.4833 91.6515 91.7897 91.8741 92.0024 92.1742 92.2325 92.4027 92.5492 92.7412 92.7948 93.1119 93.3572 93.5565 93.6462 93.8252 93.9886 94.1529 94.3468 94.4955 94.7826 94.9605 95.0129 95.1548 95.4832 95.5297 95.6718 95.9072 96.2048 96.2701 96.3051 96.4065 96.5562 96.6323 97.0404 97.1050 97.4506 97.7421 97.8744 97.9751 98.1632 98.1783 98.5298 98.5936 98.7582 98.9454 99.0502 99.4010 99.4358 99.5173 99.7619 99.8534 100.0014 100.3292 100.4422 100.7826 100.9813 101.1084 101.2487 101.5479 101.6733 101.9788 102.0735 102.2689 102.6577 102.8592 103.0121 103.1990 103.3324 103.4937 104.0111 104.2712 104.4976 104.7659 104.8410 105.1812 105.2382 105.6326 105.7545 105.9124 106.3191 106.3851 106.5123 106.9056 107.2369 107.3365 107.4182 107.8444 108.1399 108.2735 108.5534 108.6377 109.0376 109.0879 109.2655 109.3271 109.5224 109.6465 109.9228 110.0457 110.2559 110.2983 110.6896 110.7223 110.7634 110.9477 111.1194 111.3323 111.3973 111.5535 111.8519 111.9548 112.0935 112.4006 112.6429 112.6841 112.9230 113.0579 113.1284 113.3682 113.4104 113.5816 113.7032 114.0084 114.2964 114.4240 114.6411 114.8756 115.1188 115.3888 115.4032 115.5384 115.7100 115.7475 115.8364 115.9676 116.1078 116.3031 116.4329 116.8315 117.0206 117.1499 117.2653 117.4942 117.8629 118.0233 118.2301 118.3518 118.5862 118.6570 119.0479 119.2956 119.7160 119.9443 120.1949 120.4283 120.6920 120.9646 121.3286 121.4933 121.5924 122.0003 122.4441 122.5018 122.8043 123.0773 123.2490 123.7210 124.0461 124.3615 124.4830 124.6446 124.9929 125.1531 125.7319 126.1179 126.2754 126.8035 126.9391 127.1946 127.8471 128.4806 128.8264 128.9969 129.3267 129.6936 130.1204 130.2835 130.6005 131.2039 131.7728 132.2699 132.4031 132.4841 132.8996 133.2913 133.3601 133.8072 133.8476 133.9831 134.6028 134.7232 135.0587 135.3445 135.8801 136.1616 136.8064 137.0222 137.4119 137.8530 138.0912 138.3763 138.7193 138.9996 139.5130 139.7555 140.1392 140.7544 141.1304 141.4719 141.5743 141.6890 142.0505 142.2486 143.0658 143.2337 143.7019 144.3362 144.4989 144.8529 145.3762 145.4429 145.5600 145.7909 146.2336 146.5912 146.8082 147.3359 147.6254 147.7853 148.3567 148.7173 149.0006 149.1378 149.2745 149.4345 150.0427 150.2258 150.3812 150.7788 151.1722 151.9298 152.0955 152.3383 152.4085 152.7365 152.8586 153.3863 153.7224 153.8716 154.3013 154.5564 154.6610 155.2033 156.1870 156.8274 157.3904 157.7236 157.7955 158.2723 158.9746 159.1837 159.8758 160.8835 161.5457 161.8597 163.8067 164.4986 165.3191 168.4692 172.4283 172.9899 175.9110 179.2000 179.3970 182.7756 184.4348 186.6353 187.5592 188.6004 188.6392 188.7773 188.8012 188.8980 189.0127 189.0323 189.0872 189.1310 189.1339 189.1606 189.3017 189.3342 189.3972 189.4808 189.6564 189.6767 191.1766 191.2801 192.2898 192.5890 192.8008 192.9345 193.0538 193.2376 193.7134 193.9378 194.1445 194.6673 195.2486 196.2201 196.2816 196.8915 197.4070 197.9075 198.0810 198.7006 200.7071 201.3474 201.8999 202.6138 203.1413 203.2996 204.1919 204.8477 205.3994 205.9585 206.7405 206.8573 207.0398 207.6449 209.4814 209.7605 213.3752 218.2312 222.0364 223.5263 223.6406 227.0486 227.9692 228.6628 228.6650 228.7136 228.9807 229.3398 229.8468 230.9536 232.7327 233.2030 233.4508 234.8111 235.2352 235.7028 239.0573 239.2171 239.4457 239.5915 241.1655 241.7064 241.8111 242.6439 243.5178 244.4343 244.4705 245.8626 246.7574 247.1495 247.3320 247.6380 247.9813 248.4797 250.0628 250.3271 251.5450 254.5993 294.9714 297.9719 312.4236 605.5194 615.4551 625.0313 625.6263 627.0524 628.5910 631.0960 631.3442 632.2450 636.4252 638.3113 640.1535 642.5457 645.4673 646.9824 650.1558 650.7854 708.3265 1200.3625 1210.4604 1557.3750 1557.8660 1559.2428 1561.2681 1561.3758 1565.9724 1567.5325 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 38 39 40 Cl F F F F F F F O O C C 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 -0.063047 -0.163376 -0.165545 -0.161767 -0.182769 -0.189663 -0.188243 -0.188225 -0.268951 -0.396065 0.063867 0.040668 -0.108062 -0.250901 -0.230999 -0.186352 0.390587 -0.075885 0.033730 0.504703 -0.179316 0.238124 0.232074 0.222687 0.233475 -0.180543 -0.200214 0.078778 0.090003 0.090168 0.095084 0.103228 0.091289 0.074736 0.094174 0.153157 0.132443 0.103804 0.104851 0.102635 0.105658 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 Cl F F F F F F F O O C C 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 17.0630 9.1634 9.1655 9.1618 9.1828 9.1897 9.1882 9.1882 8.2690 8.3961 5.9361 5.9593 6.1081 6.2509 6.2310 6.1864 5.6094 6.0759 5.9663 5.4953 6.1793 5.7619 5.7679 5.7773 5.7665 6.1805 6.2002 0.9212 0.9100 0.9098 0.9049 0.8968 0.9087 0.9253 0.9058 0.8468 0.8676 0.8962 0.8951 0.8974 0.8943 17.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 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 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 -0.0630 -0.1634 -0.1655 -0.1618 -0.1828 -0.1897 -0.1882 -0.1882 -0.2690 -0.3961 0.0639 0.0407 -0.1081 -0.2509 -0.2310 -0.1864 0.3906 -0.0759 0.0337 0.5047 -0.1793 0.2381 0.2321 0.2227 0.2335 -0.1805 -0.2002 0.0788 0.0900 0.0902 0.0951 0.1032 0.0913 0.0747 0.0942 0.1532 0.1324 0.1038 0.1049 0.1026 0.1057 1.2745 1.1401 1.1397 1.1440 1.1240 1.1131 1.1164 1.1148 2.1274 2.0927 3.7910 3.7561 3.9211 3.9136 3.9119 3.8825 4.1229 4.0374 3.8675 4.4888 3.6988 3.9038 3.9106 3.9346 3.9320 3.7725 3.9213 1.0379 1.0314 1.0015 1.0017 1.0192 1.0042 1.0087 1.0042 1.0295 1.0162 1.0082 1.0022 1.0124 0.9982 1.2745 1.1401 1.1397 1.1440 1.1240 1.1131 1.1164 1.1148 2.1274 2.0927 3.7910 3.7561 3.9211 3.9136 3.9119 3.8825 4.1229 4.0374 3.8675 4.4888 3.6988 3.9038 3.9106 3.9346 3.9320 3.7725 3.9213 1.0379 1.0314 1.0015 1.0017 1.0192 1.0042 1.0087 1.0042 1.0295 1.0162 1.0082 1.0022 1.0124 0.9982 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.1484 1.1401 1.1284 1.1428 1.0525 1.0539 1.0781 1.0625 1.1500 0.8710 1.8827 0.8872 0.8983 0.9654 0.9550 0.8811 0.9870 1.0131 1.0130 1.0310 0.9857 0.9879 0.9865 0.9921 0.9811 0.9923 1.8460 0.9393 1.0093 0.9827 0.9857 0.9842 1.3206 1.3142 1.4664 1.4790 1.3372 1.3381 1.0116 0.9798 0.9872 0.9718 0 17 1 19 2 19 3 19 4 21 5 22 6 23 7 24 8 16 8 18 9 16 10 11 10 12 10 13 10 14 11 12 11 15 11 27 12 16 12 28 13 29 13 30 13 31 14 32 14 33 14 34 15 17 15 35 17 19 18 20 18 36 18 37 20 21 20 22 21 24 22 23 23 25 24 25 25 26 26 38 26 39 26 40 -0.018914723 -1965.996393732570 -2.78954 3.55097 0.76143 -26.98999 25.95333 -1.03665 10.10331 -8.96767 1.13565 1.71584 4.36133