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:-3.3107,1.0395,1.3521;-.6106,2.3829,.9071;-2.102,3.1359,-.4438;-.5026,1.9028,-1.1894;1.9756,-1.344,-1.5891;1.6524,.0313,2.8925;2.7916,2.3511,2.2565;3.107,.9776,-2.2246;-.2019,-1.9506,.4925;-.7384,-3.8959,1.4497;-2.6918,-2.7029,-1.2663;-2.889,-1.4658,-.4433;-2.3984,-2.7462,.2161;-1.5721,-2.7851,-2.2754;-3.938,-3.4318,-1.7111;-2.0467,-.2726,-.6198;-1.0417,-2.945,.7834;-2.1762,.8525,.0701;1.1278,-2.0381,1.0009;-1.3434,2.0742,-.1666;1.7911,-.737,.6722;2.1734,-.4419,-.6264;2.0063,.2433,1.6275;2.5981,1.4477,1.2974;2.7604,.7642,-.9557;2.9939,1.7396,.0019;3.6274,3.0563,-.3262;-3.916,-1.2334,-.1804;-3.1386,-3.2689,.8109;-1.3413,-3.8293,-2.4902;-1.8793,-2.3186,-3.2131;-.6459,-2.3113,-1.9599;-4.7414,-3.352,-.9781;-4.3074,-3.0208,-2.6521;-3.7343,-4.4923,-1.8657;-1.2905,-.2911,-1.3927;1.654,-2.8763,.5397;1.1155,-2.2145,2.0758;4.4301,3.2893,.3717;4.0438,3.0615,-1.3292;2.8954,3.862,-.2642; 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 3007.9374745889 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 9.724e-06 Time for diagonalization 1.442 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.743 sec Total time needed 2.379 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:-3.3107,1.0395,1.3521;-.6106,2.3829,.9071;-2.102,3.1359,-.4438;-.5026,1.9028,-1.1894;1.9756,-1.344,-1.5891;1.6524,.0313,2.8925;2.7916,2.3511,2.2565;3.107,.9776,-2.2246;-.2019,-1.9506,.4925;-.7384,-3.8959,1.4497;-2.6918,-2.7029,-1.2663;-2.889,-1.4658,-.4433;-2.3984,-2.7462,.2161;-1.5721,-2.7851,-2.2754;-3.938,-3.4318,-1.7111;-2.0467,-.2726,-.6198;-1.0417,-2.945,.7834;-2.1762,.8525,.0701;1.1278,-2.0381,1.0009;-1.3434,2.0742,-.1666;1.7911,-.737,.6722;2.1734,-.4419,-.6264;2.0063,.2433,1.6275;2.5981,1.4477,1.2974;2.7604,.7642,-.9557;2.9939,1.7396,.0019;3.6274,3.0563,-.3262;-3.916,-1.2334,-.1804;-3.1386,-3.2689,.8109;-1.3413,-3.8293,-2.4902;-1.8793,-2.3186,-3.2131;-.6459,-2.3113,-1.9599;-4.7414,-3.352,-.9781;-4.3074,-3.0208,-2.6521;-3.7343,-4.4923,-1.8657;-1.2905,-.2911,-1.3927;1.654,-2.8763,.5397;1.1155,-2.2145,2.0758;4.4301,3.2893,.3717;4.0438,3.0615,-1.3292;2.8954,3.862,-.2642; 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:-3.3107,1.0395,1.3521;-.6106,2.3829,.9071;-2.102,3.1359,-.4438;-.5026,1.9028,-1.1894;1.9756,-1.344,-1.5891;1.6524,.0313,2.8925;2.7916,2.3511,2.2565;3.107,.9776,-2.2246;-.2019,-1.9506,.4925;-.7384,-3.8959,1.4497;-2.6918,-2.7029,-1.2663;-2.889,-1.4658,-.4433;-2.3984,-2.7462,.2161;-1.5721,-2.7851,-2.2754;-3.938,-3.4318,-1.7111;-2.0467,-.2726,-.6198;-1.0417,-2.945,.7834;-2.1762,.8525,.0701;1.1278,-2.0381,1.0009;-1.3434,2.0742,-.1666;1.7911,-.737,.6722;2.1734,-.4419,-.6264;2.0063,.2433,1.6275;2.5981,1.4477,1.2974;2.7604,.7642,-.9557;2.9939,1.7396,.0019;3.6274,3.0563,-.3262;-3.916,-1.2334,-.1804;-3.1386,-3.2689,.8109;-1.3413,-3.8293,-2.4902;-1.8793,-2.3186,-3.2131;-.6459,-2.3113,-1.9599;-4.7414,-3.352,-.9781;-4.3074,-3.0208,-2.6521;-3.7343,-4.4923,-1.8657;-1.2905,-.2911,-1.3927;1.654,-2.8763,.5397;1.1155,-2.2145,2.0758;4.4301,3.2893,.3717;4.0438,3.0615,-1.3292;2.8954,3.862,-.2642; -1965.97393910 3007.93747459 -4973.91141369 -8695.70011144 3721.78869775 -3925.81724454 1959.84330544 2.00312812 106.000159963083 106.000159963083 212.000319926165 -152.599797947931 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 -2765.6699 -675.6664 -675.5191 -675.4874 -675.4554 -675.4157 -675.3784 -675.3287 -525.0646 -523.1500 -286.8568 -283.5409 -282.7826 -282.7812 -282.6918 -282.6400 -281.9875 -281.9245 -281.0255 -280.9561 -280.9543 -280.8607 -280.7284 -280.6630 -280.1547 -279.8551 -279.8366 -260.9364 -199.7780 -199.5337 -199.5244 -39.4126 -37.5915 -37.5287 -37.1586 -37.1037 -36.9216 -36.7842 -33.9747 -31.3337 -28.2464 -27.9540 -27.6630 -25.8154 -24.7512 -24.2741 -24.2532 -23.7264 -23.0809 -22.5919 -22.2569 -21.2427 -20.9596 -20.6140 -20.1578 -19.4654 -19.3626 -19.1702 -18.9163 -18.6593 -18.5030 -18.3343 -18.0271 -17.6507 -17.1821 -17.1091 -16.9154 -16.5983 -16.4989 -16.2465 -16.0188 -15.9840 -15.9394 -15.7733 -15.7319 -15.6367 -15.3653 -15.1183 -15.0285 -14.9435 -14.8711 -14.6326 -14.5043 -14.4555 -14.2321 -14.1816 -14.1679 -13.9750 -13.7832 -13.6788 -13.5344 -13.4696 -13.2670 -13.1904 -12.9718 -12.7465 -12.5438 -12.4113 -11.7482 -11.5495 -11.4091 -10.8166 -10.4140 -9.7467 -9.5241 -9.2990 0.8559 1.0684 1.6903 2.2156 2.3800 2.8283 3.0141 3.4440 3.7172 3.9951 4.2009 4.3713 4.4516 4.5537 4.6599 4.7892 4.9420 5.1598 5.2237 5.2780 5.4706 5.5614 5.8082 5.8886 6.0236 6.1267 6.2290 6.3258 6.4538 6.7111 6.7814 6.9209 6.9934 7.0828 7.1641 7.3764 7.4508 7.5251 7.6751 7.8567 8.0538 8.1399 8.1938 8.3102 8.5139 8.6761 8.8206 8.9803 9.2007 9.3280 9.3638 9.4789 9.5357 9.7355 9.8784 9.9001 10.0863 10.2777 10.2936 10.4871 10.6450 10.7629 10.8950 11.0828 11.2438 11.3697 11.4337 11.4797 11.6040 11.8151 11.8800 12.0131 12.1120 12.1961 12.2268 12.3850 12.6279 12.6688 12.8276 12.9358 12.9696 13.0456 13.1801 13.3071 13.4200 13.4884 13.6393 13.6892 13.7814 13.9425 14.0481 14.1278 14.1918 14.3162 14.3781 14.5113 14.6063 14.7613 14.7905 14.8854 15.0119 15.0592 15.1860 15.2322 15.3260 15.5034 15.6791 15.7814 15.8107 16.2051 16.3075 16.3466 16.6064 16.6985 16.7676 16.7918 16.9222 17.2832 17.3677 17.5327 17.5618 17.7639 18.1608 18.2017 18.3304 18.4234 18.6328 18.7152 18.9134 19.0432 19.3282 19.4137 19.6429 19.8475 19.9394 20.1068 20.2668 20.4284 20.6089 20.7616 20.8650 21.1464 21.2158 21.4078 21.5509 21.6843 21.8588 22.1063 22.2355 22.3891 22.6601 22.7315 22.9201 23.1504 23.2173 23.3797 23.6013 23.6250 23.9217 24.1048 24.3018 24.3770 24.6371 24.7241 24.9194 24.9454 24.9878 25.1628 25.3942 25.5458 25.8266 25.8964 26.0400 26.1958 26.2653 26.4145 26.4846 26.7804 26.9568 27.1022 27.1941 27.3535 27.4913 27.6665 27.7785 27.9498 28.0399 28.1658 28.2395 28.3788 28.4169 28.5809 28.7752 28.8339 29.0138 29.2295 29.2478 29.3764 29.6945 29.8507 29.8803 29.9637 30.2134 30.3577 30.6054 30.6154 30.7917 31.0163 31.2095 31.3361 31.5653 31.7410 31.9711 32.1051 32.1855 32.2880 32.3296 32.5548 32.7294 32.9488 33.1252 33.1497 33.3832 33.5437 33.7612 33.8781 34.1301 34.2454 34.4243 34.6167 34.8007 34.9469 35.0214 35.2588 35.3526 35.5948 35.7557 35.9159 36.0599 36.3847 36.5266 36.7205 37.0538 37.1710 37.3611 37.4522 37.5515 37.7589 38.2000 38.3470 38.5360 38.5985 38.6503 38.9421 39.0134 39.2141 39.4684 39.6121 39.9907 40.2776 40.4605 40.4933 40.5964 40.8953 41.1486 41.2527 41.3665 41.4781 41.5123 41.9863 42.1630 42.2874 42.3504 42.5115 42.6048 42.8519 42.8599 43.0235 43.1084 43.2415 43.3752 43.7121 43.8578 43.9125 44.0628 44.2720 44.4315 44.5075 44.9045 44.9703 45.3152 45.4441 45.7133 45.7501 45.9144 46.0762 46.4390 46.8205 46.8487 47.0343 47.4015 47.5324 47.8057 48.0876 48.2998 48.7246 48.9064 49.0711 49.1796 49.9457 50.0702 50.3496 50.5576 50.6223 50.8635 51.1930 51.2854 51.5841 51.7441 52.1288 52.1963 52.3306 52.5390 52.7452 52.8810 53.1317 53.1964 53.4966 53.7210 53.8913 53.9340 54.3481 54.9820 55.3209 55.4668 55.5104 55.7113 55.8126 56.0618 56.2530 56.4127 56.5168 56.7738 57.1858 57.3250 57.6230 57.9288 58.0791 58.2382 58.7266 58.8957 58.9916 59.2619 59.4144 59.4975 59.7575 59.9355 60.1377 60.3403 60.4376 60.5866 60.8040 60.9665 61.1216 61.3714 61.5299 61.8505 62.0219 62.2127 62.3744 62.5211 62.7060 62.8318 63.3383 63.4517 63.7873 63.9598 64.0580 64.1515 64.3495 64.5833 64.8696 65.0482 65.3612 65.5092 65.9917 66.3899 66.5719 66.6494 66.9552 67.1976 67.5416 67.8326 67.8774 67.9219 68.2902 68.9586 69.1144 69.6634 69.8565 70.1778 70.2773 70.4516 70.7792 71.0763 71.1943 71.3765 71.4135 71.6786 71.9178 71.9544 72.0616 72.3910 72.6416 72.6917 72.8867 72.9143 73.2811 73.3941 73.5037 73.8520 74.1948 74.3162 74.8173 75.1129 75.4712 75.5709 75.7406 75.9415 76.4573 76.6930 76.9550 77.2121 77.3923 77.7056 77.7956 77.9730 78.1224 78.2172 78.4241 78.6117 78.6578 78.8791 78.9345 79.0927 79.2578 79.3545 79.5872 79.6659 79.7552 80.0260 80.0648 80.1740 80.5741 80.6600 80.8639 81.0604 81.1180 81.3480 81.4571 81.5362 81.7085 81.9227 82.0147 82.0692 82.2412 82.6008 82.8088 83.0507 83.1100 83.2464 83.3975 83.5074 83.6664 83.8047 84.0111 84.1204 84.2144 84.5589 84.7105 84.9802 85.0080 85.1216 85.2929 85.3989 85.6753 85.9798 86.1068 86.1858 86.2960 86.3119 86.4595 86.6664 86.8409 86.8848 87.0599 87.1194 87.3023 87.4036 87.6939 87.8696 88.2217 88.3012 88.4273 88.5919 88.8483 89.0117 89.2097 89.4041 89.4558 89.6332 89.7859 89.8583 89.9313 90.2895 90.3936 90.6039 90.6429 90.8859 91.0297 91.3847 91.5781 91.6564 91.6931 91.8039 92.0283 92.1459 92.2889 92.3570 92.5335 92.5864 92.6661 93.0231 93.1472 93.2406 93.5054 93.6763 93.7608 94.0432 94.2583 94.4875 94.5928 94.6847 94.8190 94.9029 94.9769 95.1039 95.3715 95.4840 95.7088 95.7975 95.9533 96.1734 96.2537 96.5760 96.6170 96.8484 97.0169 97.0976 97.3094 97.3793 97.4953 97.6947 98.0929 98.2792 98.4393 98.4788 98.6346 98.8645 99.1385 99.2235 99.3648 99.5069 99.6130 99.7998 100.0550 100.2948 100.4658 100.6398 100.9324 101.1597 101.4100 101.5830 101.6950 101.8415 102.1597 102.4180 102.4634 102.8036 102.9849 103.1554 103.3297 103.6373 103.8614 104.0602 104.3915 104.4735 105.1201 105.1425 105.3428 105.5900 105.8032 106.0008 106.0506 106.4377 106.4865 106.7444 107.2307 107.5420 107.5748 107.7971 108.0580 108.1777 108.3741 108.5236 108.7332 109.0032 109.3655 109.3686 109.6756 109.9086 109.9766 110.0044 110.2597 110.4009 110.6211 110.6377 110.7939 110.9986 111.1228 111.1854 111.3422 111.6490 111.7804 112.0234 112.1627 112.2644 112.3351 112.6017 112.9200 113.1048 113.4460 113.6181 113.7328 113.9399 114.0643 114.0991 114.2741 114.5625 114.7102 114.8521 115.0586 115.1031 115.3386 115.4139 115.7666 115.8766 116.1406 116.3613 116.4800 116.7105 116.8386 117.0842 117.2078 117.3123 117.6844 117.7743 117.9837 118.1061 118.2927 118.3622 118.5451 118.6326 119.0425 119.2927 119.5901 119.7155 120.0521 120.2964 120.8046 121.0505 121.2872 121.3320 121.5743 121.7812 121.9421 122.5757 122.6729 122.8337 123.3132 123.5433 123.6991 123.9000 124.1633 124.5434 124.5959 124.7698 125.4410 126.0043 126.3431 126.6594 126.8682 127.3498 127.6794 127.7571 128.7429 128.7674 129.1208 129.8221 130.0754 130.5398 130.6276 131.1792 131.3411 132.0624 132.4252 132.5897 132.7840 132.8708 133.3868 133.5438 133.7940 134.0194 134.1569 134.4196 134.7465 134.9720 135.7751 136.2091 136.6602 136.7290 137.1122 137.7151 137.9392 138.4671 138.5788 138.7730 139.2559 139.5704 140.3230 140.6952 140.7681 140.8861 141.3603 141.4952 141.7703 142.0535 142.3305 142.6024 143.1476 143.9440 144.5465 144.7386 144.9547 145.0911 145.1156 145.3927 145.6345 146.7339 146.7521 146.9712 147.6317 147.7231 148.1576 148.4931 148.7842 149.1498 149.4286 149.5295 149.8611 149.9746 150.3982 150.7090 150.9162 151.0151 151.2286 151.9606 152.1760 152.6110 152.8198 153.3937 153.5029 153.7329 154.0614 154.1698 154.5951 154.9788 155.6906 156.2185 156.3837 157.1262 157.3923 157.8805 158.1608 158.7464 158.9221 160.6227 160.9047 161.0236 162.5242 163.4343 164.4294 167.2800 169.1305 172.3254 173.3035 174.9777 176.7156 178.8978 181.4789 187.3290 187.4145 187.6993 188.2682 188.3992 188.5714 188.8145 188.8405 188.8794 188.9349 188.9378 188.9717 189.0642 189.1451 189.1650 189.3532 189.4762 189.4859 189.5241 189.7128 191.2219 191.3324 192.1503 192.4085 192.7384 193.0636 193.0826 193.1125 193.2537 193.7763 193.9935 194.6642 195.1680 195.9463 196.2628 196.6665 197.5373 198.0150 198.0904 198.7169 200.7738 201.4246 201.9446 202.6812 203.0005 203.0234 203.8838 205.3770 206.0160 206.2119 206.6931 206.7480 207.0248 207.8180 209.2507 209.4401 213.4714 218.2704 222.0465 223.7187 223.9558 227.0700 227.9615 228.6747 228.7352 228.8498 228.8817 229.3172 229.8323 230.9125 232.6492 233.3227 233.4383 234.8854 235.2028 235.6867 238.8813 239.2384 239.6181 239.6376 241.0768 241.5679 241.8431 242.7576 243.7381 244.4996 244.5255 246.0037 246.9099 247.5086 247.9139 248.0344 248.5022 248.7060 250.4290 250.6171 252.0042 254.5943 294.9568 297.9223 312.8721 608.1291 616.4051 624.5790 625.4306 627.2624 628.6964 631.6202 632.0974 632.2890 636.3686 639.3364 639.5671 643.7302 645.9805 647.3069 650.3770 651.1941 710.4778 1198.5232 1211.4982 1558.2027 1558.7544 1561.3432 1562.0050 1564.6474 1566.2925 1567.9780 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 -0.053841 -0.168150 -0.160014 -0.177352 -0.194159 -0.187198 -0.187449 -0.191514 -0.258486 -0.347835 0.075505 -0.027464 -0.083677 -0.265448 -0.235082 -0.086908 0.336515 -0.100591 0.036265 0.515366 -0.224583 0.229317 0.275644 0.208056 0.240252 -0.164044 -0.201809 0.092003 0.091348 0.098963 0.101947 0.075305 0.075505 0.090045 0.095862 0.129997 0.120320 0.114158 0.104547 0.099494 0.109191 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 17.0538 9.1682 9.1600 9.1774 9.1942 9.1872 9.1874 9.1915 8.2585 8.3478 5.9245 6.0275 6.0837 6.2654 6.2351 6.0869 5.6635 6.1006 5.9637 5.4846 6.2246 5.7707 5.7244 5.7919 5.7597 6.1640 6.2018 0.9080 0.9087 0.9010 0.8981 0.9247 0.9245 0.9100 0.9041 0.8700 0.8797 0.8858 0.8955 0.9005 0.8908 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 -0.0538 -0.1682 -0.1600 -0.1774 -0.1942 -0.1872 -0.1874 -0.1915 -0.2585 -0.3478 0.0755 -0.0275 -0.0837 -0.2654 -0.2351 -0.0869 0.3365 -0.1006 0.0363 0.5154 -0.2246 0.2293 0.2756 0.2081 0.2403 -0.1640 -0.2018 0.0920 0.0913 0.0990 0.1019 0.0753 0.0755 0.0900 0.0959 0.1300 0.1203 0.1142 0.1045 0.0995 0.1092 1.2847 1.1299 1.1508 1.1213 1.1052 1.1183 1.1171 1.1115 2.0961 2.1570 3.8434 3.7694 3.8960 3.9141 3.9051 3.7909 4.2334 4.0333 3.8603 4.4536 3.7258 3.8663 3.8753 3.9264 3.9130 3.7722 3.9203 1.0246 1.0268 1.0042 1.0003 1.0196 1.0084 1.0035 1.0043 1.0137 1.0014 1.0162 1.0016 1.0133 0.9991 1.2847 1.1299 1.1508 1.1213 1.1052 1.1183 1.1171 1.1115 2.0961 2.1570 3.8434 3.7694 3.8960 3.9141 3.9051 3.7909 4.2334 4.0333 3.8603 4.4536 3.7258 3.8663 3.8753 3.9264 3.9130 3.7722 3.9203 1.0246 1.0268 1.0042 1.0003 1.0196 1.0084 1.0035 1.0043 1.0137 1.0014 1.0162 1.0016 1.0133 0.9991 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.1858 1.1110 1.1539 1.0886 1.0376 1.0531 1.0742 1.0588 1.1352 0.8876 2.0019 0.9409 0.9143 0.9472 0.9497 0.8667 0.9708 1.0000 1.0240 1.0139 0.9890 0.9946 0.9873 0.9817 0.9916 0.9930 1.7955 0.9659 1.0260 0.9943 0.9769 0.9842 1.3067 1.3249 1.4734 1.4690 1.3339 1.3365 1.0141 0.9786 0.9876 0.9715 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 -0.023802380 -1965.997741478604 -11.14791 11.09017 -0.05774 -27.92880 27.72476 -0.20404 -14.68065 13.72824 -0.95241 0.97573 2.48012