Orca 6.1.1 RELEASE 1 2 3 4 5 6 7 17s12p7d2f1g 11s6p2d1f 11s6p2d1f 11s6p2d1f 14s10p6d 7s4p1d 4s1p 6s5p4d2f1g 5s3p2d1f 5s3p2d1f 5s3p2d1f 5s4p3d 3s2p1d 2s1p 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 Fe O O O O N N N N C C C C C C C C Br Br C H C H C C H H C C H C H C H C H C H C H C H C C H H C C H C H C H C H C H H 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 7 6 7 6 6 7 7 6 6 7 6 7 6 7 6 7 6 7 6 7 6 7 6 6 7 7 6 6 7 6 7 6 7 6 7 6 7 7 671.9770000000003 AuxInfo=1/0/N:52,50,54,48,56,41,39,44,15,47,16,43,17,11,19,7,8,4,5;33,31,35,29,37,22,20,25,12,28,13,24,14,10,18,6,9,2,3;1/E:2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,18-1,19-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,17.2,18-1,19-1;/rA:58nFeOOOONNNN2C3C3C3C3C3C3C3C3BrBrC3HC3HC3C3HHC3C3HC3HC3HC3HC3HC3HC3HC3C3HHC3C3HC3HC3HC3HC3HH/rB:s1;s1;s1;s1;s1;s1;s7;s6;s3s9;s5s8;s6;s12;s2s13;s7;s15;s4s16;;;s14;s20;s20;s22;s18s22;s13s24;s25;s12;s10;s28;s29;s29;s31;s31;s33;s33;s35;s28s35;s37;s17;s39;s39;s41;s19s41;s16s43;s44;s15;s11;s47;s48;s48;s50;s50;s52;s52;s54;s47s54;s56;s8;/rC:;.0132,-1.8249,-.6216;-.1422,1.9853,.0005;1.9304,0,0;-1.9343,-.237,.7865;-.7243,.4791,-1.9111;.2184,-.0003,2.1325;-.9889,-.109,2.808;-.9066,1.8363,-2.1821;-.5753,2.515,-1.1154;-2.0668,-.2141,2.0365;-1.1398,-.3144,-2.8258;-1.064,-1.7594,-2.7644;-.4884,-2.4487,-1.6651;1.2813,.1319,2.8456;2.5936,.2879,2.2912;2.8598,.2199,.9003;-2.1958,-4.7859,-5.3708;6.3469,.8792,3.9949;-.4503,-3.8515,-1.7353;-.0008,-4.3792,-.8988;-.933,-4.5498,-2.8089;-.8761,-5.6332,-2.8331;-1.5061,-3.8539,-3.8702;-1.5823,-2.4815,-3.8533;-2.0234,-1.9435,-4.687;-1.5856,.1262,-3.7238;-.6738,3.9899,-1.1824;-1.3216,4.6262,-2.2393;-1.7642,4.0235,-3.0251;-1.3955,6.011,-2.2796;-1.9062,6.4958,-3.1071;-.8227,6.7669,-1.2803;-.8771,7.8518,-1.3163;-.1766,6.1415,-.2254;.277,6.7376,.5618;-.1056,4.762,-.1673;.3969,4.2607,.6531;4.1972,.3694,.486;4.4032,.3194,-.5779;5.2118,.5766,1.3921;6.2336,.6916,1.0434;4.935,.6278,2.7549;3.6452,.4808,3.202;3.4311,.5166,4.2667;1.208,.1588,3.9408;-3.3956,-.327,2.675;-4.5148,-.3499,1.8541;-4.3713,-.2937,.7799;-5.7858,-.4471,2.3976;-6.6531,-.4673,1.7458;-5.9399,-.5117,3.7759;-6.9346,-.5856,4.2065;-4.8318,-.4867,4.6069;-4.9533,-.543,5.684;-3.5614,-.394,4.0597;-2.7151,-.3971,4.7414;-1.0233,.001,3.8133;/R:/0/N:52,33,50,54,31,35,48,56,29,37,41,22,39,20,44,25,15,12,47,28,16,13,43,24,17,14,11,10,19,18,1,8,9,7,6,4,2,5,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,33.2 Method Hartree-Fock(GTOs) RI-approximation to the Coulomb term is turned on Number of AuxJK basis functions 6767 RI-JK (J+K treated both via RI) on IntName lb209_CAS_9-12_DS_NEVPT2__mult6roots4 HFTyp CASSCF Charge 0 Mult 6 NEL 343 Dim 999 ENuc 5935.3383201292 Eh 26 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 35 35 6 1 6 1 6 6 1 1 6 6 1 6 1 6 1 6 1 6 1 6 1 6 1 6 6 1 1 6 6 1 6 1 6 1 6 1 6 1 1 671.9770000000003 AuxInfo=1/0/N:52,50,54,48,56,41,39,44,15,47,16,43,17,11,19,7,8,4,5;33,31,35,29,37,22,20,25,12,28,13,24,14,10,18,6,9,2,3;1/E:2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,18-1,19-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,17.2,18-1,19-1;/rA:58nFeOOOONNNN2C3C3C3C3C3C3C3C3BrBrC3HC3HC3C3HHC3C3HC3HC3HC3HC3HC3HC3HC3C3HHC3C3HC3HC3HC3HC3HH/rB:s1;s1;s1;s1;s1;s1;s7;s6;s3s9;s5s8;s6;s12;s2s13;s7;s15;s4s16;;;s14;s20;s20;s22;s18s22;s13s24;s25;s12;s10;s28;s29;s29;s31;s31;s33;s33;s35;s28s35;s37;s17;s39;s39;s41;s19s41;s16s43;s44;s15;s11;s47;s48;s48;s50;s50;s52;s52;s54;s47s54;s56;s8;/rC:;.0132,-1.8249,-.6216;-.1422,1.9853,.0005;1.9304,0,0;-1.9343,-.237,.7865;-.7243,.4791,-1.9111;.2184,-.0003,2.1325;-.9889,-.109,2.808;-.9066,1.8363,-2.1821;-.5753,2.515,-1.1154;-2.0668,-.2141,2.0365;-1.1398,-.3144,-2.8258;-1.064,-1.7594,-2.7644;-.4884,-2.4487,-1.6651;1.2813,.1319,2.8456;2.5936,.2879,2.2912;2.8598,.2199,.9003;-2.1958,-4.7859,-5.3708;6.3469,.8792,3.9949;-.4503,-3.8515,-1.7353;-.0008,-4.3792,-.8988;-.933,-4.5498,-2.8089;-.8761,-5.6332,-2.8331;-1.5061,-3.8539,-3.8702;-1.5823,-2.4815,-3.8533;-2.0234,-1.9435,-4.687;-1.5856,.1262,-3.7238;-.6738,3.9899,-1.1824;-1.3216,4.6262,-2.2393;-1.7642,4.0235,-3.0251;-1.3955,6.011,-2.2796;-1.9062,6.4958,-3.1071;-.8227,6.7669,-1.2803;-.8771,7.8518,-1.3163;-.1766,6.1415,-.2254;.277,6.7376,.5618;-.1056,4.762,-.1673;.3969,4.2607,.6531;4.1972,.3694,.486;4.4032,.3194,-.5779;5.2118,.5766,1.3921;6.2336,.6916,1.0434;4.935,.6278,2.7549;3.6452,.4808,3.202;3.4311,.5166,4.2667;1.208,.1588,3.9408;-3.3956,-.327,2.675;-4.5148,-.3499,1.8541;-4.3713,-.2937,.7799;-5.7858,-.4471,2.3976;-6.6531,-.4673,1.7458;-5.9399,-.5117,3.7759;-6.9346,-.5856,4.2065;-4.8318,-.4867,4.6069;-4.9533,-.543,5.684;-3.5614,-.394,4.0597;-2.7151,-.3971,4.7414;-1.0233,.001,3.8133;/R:/0/N:52,33,50,54,31,35,48,56,29,37,41,22,39,20,44,25,15,12,47,28,16,13,43,24,17,14,11,10,19,18,1,8,9,7,6,4,2,5,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,33.2 0 6 RIJK def2-SVP AutoAux TightSCF MORead moinp "lb209_CAS_9-12_DS_NEVPT2__mult6roots2.gbw" 671.9770000000003 AuxInfo=1/0/N:52,50,54,48,56,41,39,44,15,47,16,43,17,11,19,7,8,4,5;33,31,35,29,37,22,20,25,12,28,13,24,14,10,18,6,9,2,3;1/E:2*(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,18-1,19-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16-1,17.2,18-1,19-1;/rA:58nFeOOOONNNN2C3C3C3C3C3C3C3C3BrBrC3HC3HC3C3HHC3C3HC3HC3HC3HC3HC3HC3HC3C3HHC3C3HC3HC3HC3HC3HH/rB:s1;s1;s1;s1;s1;s1;s7;s6;s3s9;s5s8;s6;s12;s2s13;s7;s15;s4s16;;;s14;s20;s20;s22;s18s22;s13s24;s25;s12;s10;s28;s29;s29;s31;s31;s33;s33;s35;s28s35;s37;s17;s39;s39;s41;s19s41;s16s43;s44;s15;s11;s47;s48;s48;s50;s50;s52;s52;s54;s47s54;s56;s8;/rC:;.0132,-1.8249,-.6216;-.1422,1.9853,.0005;1.9304,0,0;-1.9343,-.237,.7865;-.7243,.4791,-1.9111;.2184,-.0003,2.1325;-.9889,-.109,2.808;-.9066,1.8363,-2.1821;-.5753,2.515,-1.1154;-2.0668,-.2141,2.0365;-1.1398,-.3144,-2.8258;-1.064,-1.7594,-2.7644;-.4884,-2.4487,-1.6651;1.2813,.1319,2.8456;2.5936,.2879,2.2912;2.8598,.2199,.9003;-2.1958,-4.7859,-5.3708;6.3469,.8792,3.9949;-.4503,-3.8515,-1.7353;-.0008,-4.3792,-.8988;-.933,-4.5498,-2.8089;-.8761,-5.6332,-2.8331;-1.5061,-3.8539,-3.8702;-1.5823,-2.4815,-3.8533;-2.0234,-1.9435,-4.687;-1.5856,.1262,-3.7238;-.6738,3.9899,-1.1824;-1.3216,4.6262,-2.2393;-1.7642,4.0235,-3.0251;-1.3955,6.011,-2.2796;-1.9062,6.4958,-3.1071;-.8227,6.7669,-1.2803;-.8771,7.8518,-1.3163;-.1766,6.1415,-.2254;.277,6.7376,.5618;-.1056,4.762,-.1673;.3969,4.2607,.6531;4.1972,.3694,.486;4.4032,.3194,-.5779;5.2118,.5766,1.3921;6.2336,.6916,1.0434;4.935,.6278,2.7549;3.6452,.4808,3.202;3.4311,.5166,4.2667;1.208,.1588,3.9408;-3.3956,-.327,2.675;-4.5148,-.3499,1.8541;-4.3713,-.2937,.7799;-5.7858,-.4471,2.3976;-6.6531,-.4673,1.7458;-5.9399,-.5117,3.7759;-6.9346,-.5856,4.2065;-4.8318,-.4867,4.6069;-4.9533,-.543,5.684;-3.5614,-.394,4.0597;-2.7151,-.3971,4.7414;-1.0233,.001,3.8133;/R:/0/N:52,33,50,54,31,35,48,56,29,37,41,22,39,20,44,25,15,12,47,28,16,13,43,24,17,14,11,10,19,18,1,8,9,7,6,4,2,5,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,33.2 9 12 343 999 167 12 820 148784 0 1 2 3 0.083333 0.083333 0.083333 0.083333 0 1 2 3 4 5 6 7 8 9 0.033333 0.033333 0.033333 0.033333 0.033333 0.033333 0.033333 0.033333 0.033333 0.033333 0 1 2 3 4 5 6 7 8 9 0.033333 0.033333 0.033333 0.033333 0.033333 0.033333 0.033333 0.033333 0.033333 0.033333 0 1 2 0.3333 0.3333 0.3333 6 4 2 20812 39292 43252 46332 151008 188760 4 10 10 SC-NEVPT2 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.9793 1.7081 1.3016 1.2697 1.2387 0.8088 0.6609 0.0085 0.0081 0.0079 0.0046 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -13332.5794 -13332.4689 -7113.0951 -1772.3220 -1772.2122 -1591.9663 -1591.9243 -1591.9235 -1591.8563 -1591.8145 -1591.8137 -870.0924 -747.0667 -747.0535 -747.0439 -559.7273 -558.4013 -558.2810 -557.9651 -426.4444 -425.7225 -425.6545 -423.6387 -310.3598 -308.4137 -308.2969 -307.8716 -307.6570 -307.6045 -307.2474 -307.1545 -306.9263 -306.8698 -306.8662 -306.8000 -306.7969 -306.6859 -306.6066 -306.4431 -306.3383 -306.2664 -305.8766 -305.8323 -305.7983 -305.7970 -305.7659 -305.7113 -305.6436 -305.6332 -305.4790 -305.4688 -267.3034 -267.1942 -202.4512 -202.3415 -202.2097 -202.2008 -202.1007 -202.0922 -114.1474 -75.3453 -75.3019 -75.2914 -86.4893 -86.3830 -86.3799 -86.2210 -86.2209 -86.1125 -86.1124 -86.6037 -86.4936 -86.4928 -39.3365 -37.3828 -37.0204 -36.2655 -36.0000 -35.3767 -32.8651 -32.2462 -31.6649 -31.4568 -31.3094 -30.6819 -29.1743 -28.6166 -28.5308 -28.4949 -28.0970 -28.0898 -27.5655 -27.3248 -25.9380 -25.7044 -25.1437 -24.2977 -24.2600 -23.5732 -23.3660 -22.9863 -22.5831 -22.4864 -22.2842 -22.0207 -21.0303 -20.7814 -20.4687 -20.1996 -19.5453 -19.3530 -18.8817 -18.6699 -18.5040 -18.3189 -18.1695 -18.0993 -17.8868 -17.7680 -17.6722 -17.6422 -17.3641 -17.1365 -16.9996 -16.8896 -16.6357 -16.4791 -16.4664 -16.3210 -16.1216 -15.9494 -15.8551 -15.5875 -15.3745 -15.2691 -14.9875 -14.9173 -14.7629 -14.5741 -14.5377 -14.4190 -14.2829 -14.1775 -13.7916 -13.6695 -13.6230 -13.4850 -13.3929 -13.3817 -13.2601 -13.1538 -12.3553 -12.1305 -11.8900 -11.2278 -11.0874 -11.0306 -10.9777 -10.5392 -10.4341 -10.2699 -9.5784 -9.3877 -9.1636 -8.6419 -7.9827 -7.7785 -14.6347 -11.4935 -8.2277 -7.8459 -7.4690 -1.9999 -0.6299 42.5007 43.7428 44.7780 52.4390 55.9452 1.4170 2.2762 2.6129 2.7610 3.1403 3.2362 3.7673 3.8696 4.0075 4.3539 4.4246 4.5894 4.6355 5.1023 5.2325 5.3164 5.4282 5.5870 5.6577 5.7233 5.8803 5.9525 6.1408 6.2517 6.2677 6.4569 6.5348 6.7965 6.8412 6.8954 7.0522 7.1886 7.3167 7.4703 7.6815 7.7554 8.0001 8.1006 8.2744 8.4021 8.6432 8.9286 8.9372 9.1876 9.4008 9.4921 9.7422 9.7819 9.9389 10.1004 10.3446 10.5059 10.5727 10.7544 10.8630 11.0578 11.0698 11.2680 11.3398 11.4352 11.5237 11.6792 11.7971 11.8932 11.9504 11.9909 12.1993 12.2799 12.3790 12.4226 12.6280 12.6720 12.7209 12.8428 12.8858 12.9902 13.1199 13.1477 13.3927 13.5176 13.6041 13.8471 13.9189 14.0394 14.1317 14.2180 14.4365 14.6340 14.6919 14.7070 14.8500 14.9984 15.2511 15.3960 15.6051 15.7654 15.8459 16.0935 16.2232 16.3252 16.3828 16.4116 16.5639 16.6998 16.7644 16.8796 17.0819 17.1357 17.3177 17.5245 17.7125 17.7243 17.9045 17.9822 18.0870 18.1089 18.2188 18.2748 18.5105 18.6812 18.7739 18.8940 18.9121 19.0574 19.1189 19.1504 19.2214 19.2620 19.2852 19.4952 19.5352 19.6047 19.6682 19.7474 19.8018 19.8259 19.9972 20.1089 20.3498 20.4070 20.5507 20.5927 20.6823 20.7900 20.8669 20.9825 21.0719 21.1514 21.2439 21.3980 21.6303 21.6508 21.7512 21.8387 21.9569 22.0629 22.1131 22.2727 22.3962 22.4802 22.5664 22.7725 22.8100 22.9111 22.9775 23.0613 23.1102 23.2632 23.5367 23.6279 23.6597 23.6819 23.7571 23.8420 23.8962 24.0084 24.0598 24.1600 24.1939 24.3508 24.4565 24.4834 24.6222 24.6761 24.7265 24.8140 24.8617 24.9782 25.0837 25.1187 25.1726 25.1993 25.2499 25.3446 25.3563 25.4838 25.5421 25.6873 25.7402 25.8821 25.9235 26.0208 26.1248 26.2206 26.2952 26.4022 26.6647 26.7668 26.8822 26.9111 26.9884 27.0639 27.2043 27.2892 27.3397 27.3659 27.6223 27.8680 27.9075 28.0388 28.2761 28.4034 28.5033 28.5755 28.7703 28.8699 28.9348 29.0577 29.1282 29.2527 29.4326 29.5102 29.6575 29.8026 29.9553 30.1230 30.2783 30.3971 30.5430 30.6819 30.7529 30.9582 31.1904 31.6134 31.7992 31.9209 32.0788 32.1764 32.4763 32.6545 32.7458 32.9595 33.1006 33.2602 33.4917 33.7142 33.9293 34.0755 34.2302 34.6529 34.8528 35.0305 35.1363 35.3981 35.6735 35.7656 36.0149 36.1475 36.4515 36.7257 36.8714 36.9657 37.3101 37.3962 37.6061 37.8200 37.8670 38.3597 38.4254 38.6305 38.9768 39.1276 39.5566 39.6899 39.8628 39.9139 40.0326 40.2008 40.3061 40.5276 40.8996 41.0469 41.1077 41.2413 41.2884 41.3939 41.5805 41.6774 41.7319 41.7894 41.9832 42.0691 42.3025 42.4158 42.5487 42.6726 43.1642 43.4810 43.8857 43.9539 44.2130 44.3485 45.0456 45.0549 45.2107 45.3985 45.4682 45.9133 46.3048 46.5003 46.5210 46.8014 47.1305 47.3145 47.4446 47.8699 47.9580 48.0449 48.3981 48.5252 48.8474 48.9331 49.1142 49.2481 49.6041 49.6617 50.0344 50.1648 50.2340 50.5236 51.0900 51.4336 51.5347 51.7534 51.8025 51.8697 52.1982 52.3628 52.6093 52.7350 52.7948 52.8520 53.1612 53.3702 53.5182 53.6237 53.7924 53.8892 54.0788 54.1282 54.3054 54.4116 54.5478 54.7132 54.7564 55.0426 55.0600 55.2782 55.3331 55.4713 55.6505 55.7160 55.7994 56.0022 56.0338 56.1656 56.2873 56.3623 56.4494 56.6137 56.6535 56.8853 57.0656 57.1243 57.2171 57.3343 57.3885 57.5358 57.7055 58.0268 58.2847 58.4616 58.7260 58.8996 59.1991 59.2772 59.3863 59.6920 59.7952 60.0273 60.2052 60.3079 60.7910 61.0319 61.0674 61.1480 61.3231 61.5282 61.8120 61.9252 62.1897 62.2687 62.3995 62.4331 62.6610 62.7602 63.0216 63.1073 63.3094 63.5188 63.6832 63.7159 63.9646 64.2329 64.3735 64.4554 64.5947 64.8068 64.9102 65.1704 65.3268 65.4601 65.6993 65.7499 65.7865 65.8851 65.9809 66.1262 66.2596 66.4746 66.6377 66.9577 67.0288 67.1360 67.2481 67.4751 67.8537 67.9881 68.2247 68.2913 68.5089 68.6485 68.9366 69.1361 69.3422 69.7905 69.9546 70.1408 70.1939 70.3949 70.5237 70.6558 70.8329 71.0470 71.1637 71.2220 71.3575 71.4831 71.5381 71.7480 71.9528 71.9810 72.1031 72.5196 72.6856 72.7501 72.8711 73.0395 73.2214 73.4749 73.6048 73.8652 74.2943 74.4159 74.6669 74.9654 75.0691 75.2626 75.3406 75.7027 75.9501 76.2031 76.2591 76.4826 76.8589 76.9645 77.0863 77.5217 77.7905 77.9499 78.0391 78.2605 78.5005 78.6252 78.7726 79.0227 79.2970 79.5896 79.8421 80.3535 80.4145 80.6431 80.7796 80.9961 81.1511 81.4028 81.6757 82.1288 82.4961 82.6054 82.9644 83.0333 83.0993 83.5734 83.7083 83.9931 84.2467 84.5591 84.6846 85.0709 85.2027 85.3446 85.5396 85.7792 86.0092 86.2902 86.4435 86.6230 86.7527 86.9718 87.0551 87.3940 87.6848 87.8442 87.8998 88.2774 88.3659 88.4350 88.5428 88.5963 89.2023 89.4204 89.6346 89.8348 90.1781 90.4087 90.5744 90.7507 90.9054 90.9422 91.2177 91.2607 91.4847 91.7503 92.1054 92.1795 92.4206 92.4724 92.7481 93.0008 93.5764 93.6555 93.9571 94.1071 94.2281 94.4629 94.5944 94.7830 95.0445 95.2674 95.5609 95.7314 95.7952 95.8942 96.1604 96.3214 96.4908 96.6105 96.6769 96.7315 97.3516 97.4093 97.7844 97.9629 98.2046 98.6082 98.6686 98.8940 99.1407 99.3414 99.5601 99.5939 99.9850 100.3099 100.6139 100.8903 101.1614 101.3323 101.4891 101.9230 102.4268 102.7486 102.8480 103.0997 103.5429 103.6142 103.8603 104.0227 104.2210 104.3001 105.1070 105.2062 105.5014 105.6176 106.1504 106.5389 106.5837 106.6839 106.7121 106.7993 106.9460 107.2468 107.3297 107.4464 107.6226 107.8812 108.0175 108.3481 108.8768 108.9591 108.9805 109.2019 109.4759 109.5894 110.1949 110.3987 110.4784 111.1302 111.4683 111.7857 112.3675 112.5096 113.0938 113.5768 113.6800 113.7781 114.1290 114.6092 114.7588 115.3617 115.8350 116.0175 116.4610 117.4248 117.5181 117.9257 118.1332 118.2506 119.0485 119.3158 119.8347 120.3625 121.1703 121.9374 122.3567 123.2321 123.7971 124.0002 124.3459 125.2358 126.1561 126.6807 127.5151 128.4804 128.7729 130.7737 131.2974 133.9918 134.6815 135.3172 135.6437 136.6701 136.8141 137.4769 138.3511 138.4111 139.4616 140.2491 140.4234 141.0414 141.6695 141.8756 142.2157 142.7682 143.3149 143.6658 143.8846 144.6331 145.1917 145.6484 146.3984 147.0481 147.6104 148.5561 150.3174 150.6961 151.2373 151.9883 152.9066 153.2397 153.5512 153.8186 153.9801 154.1950 154.5333 154.7843 154.9825 155.1971 155.2774 155.4881 157.2334 158.7289 158.9661 159.4367 159.6522 159.9213 160.5968 160.6869 161.1109 161.7474 162.6122 163.2725 163.4283 163.7383 164.2292 164.5327 165.9553 167.6356 169.2957 171.7377 173.5671 174.0163 174.1925 174.2954 174.5147 175.0257 175.2196 175.8356 181.8816 183.2797 183.5411 183.8877 185.4535 186.2074 188.1504 188.8798 189.7143 190.7717 191.1533 192.8480 195.1749 195.7783 196.7321 198.3616 198.6557 199.4554 199.7703 200.1789 200.8025 201.9281 206.6137 207.5654 208.0905 208.5315 209.1838 209.5689 210.9884 211.7903 245.2377 245.4503 245.4991 245.7278 245.9735 246.3298 246.9299 247.5310 249.0650 267.4086 269.3069 270.2452 271.8422 274.7395 277.0111 278.3266 641.7379 642.2419 647.9792 648.7792 652.7048 653.2167 656.8420 658.1656 913.6133 914.8914 921.3100 922.4113 1239.7246 1242.1492 1242.8340 1246.8736 0 6 4 1 4 10 2 2 10 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 Fe O O O O N N N N C C C C C C C C Br Br C H C H C C H H C C H C H C H C H C H C H C H C C H H C C H C H C H C H C H H 1.303858 -0.596734 -0.628940 -0.610039 -0.560391 -0.097745 -0.198857 -0.214515 -0.411269 0.316655 0.440655 0.067261 -0.150983 0.018708 0.099149 -0.210396 0.036016 -0.063984 -0.059355 0.111059 0.052766 0.066166 0.044379 -0.188611 0.255032 0.045118 0.145980 0.064819 -0.028425 0.052638 -0.029785 0.037280 -0.009981 0.039405 -0.030694 0.036498 -0.019210 0.056534 0.102189 0.059788 0.073882 0.046359 -0.194090 0.251721 0.036667 0.097047 0.067175 0.004890 0.080447 -0.023355 0.057376 0.003031 0.057716 -0.028969 0.051809 -0.070731 0.033678 0.113311 2.667293 0.039109 0.021229 0.019152 0.008307 0.141304 0.010286 0.001105 0.043686 0.006315 0.001823 0.009163 0.005441 0.004236 0.001939 0.001261 0.003132 0.000086 0.000064 0.001676 0.000123 0.000447 0.000064 0.000482 0.000269 0.000102 0.006719 0.000981 0.000422 0.000173 0.000035 0.000018 0.000056 0.000004 0.000034 0.000004 0.000126 0.000021 0.000881 0.000042 0.000241 0.000031 0.000447 0.000121 0.000017 0.000598 0.000320 0.000072 0.000008 0.000004 0.000000 0.000029 0.000001 0.000016 0.000006 0.000102 0.000011 0.000365 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 Fe O O O O N N N N C C C C C C C C Br Br C H C H C C H H C C H C H C H C H C H C H C H C C H H C C H C H C H C H C H H 0.134724 -0.011030 -0.043561 -0.017841 0.050551 0.177089 0.112364 0.031311 -0.051661 -0.578891 -0.532154 -0.180056 -0.468399 -0.509956 -0.204540 -0.475279 -0.501426 0.058361 0.060612 0.267435 0.059646 0.055654 0.037286 -0.142863 0.345760 0.059558 0.232466 0.225334 0.044176 0.043277 -0.033796 0.026619 -0.009449 0.027357 -0.033581 0.026021 0.044877 0.045688 0.270890 0.062829 0.061864 0.037279 -0.148298 0.347403 0.056220 0.214299 0.207133 0.072253 0.056942 -0.018313 0.035840 0.015191 0.035367 -0.024049 0.033699 0.029123 0.029787 0.252859 2.645406 0.042141 0.024213 0.023604 0.013636 0.123111 0.014783 0.001586 0.042736 0.010026 0.002957 0.021107 0.003702 0.008133 0.003184 0.001033 0.004870 0.000101 0.000078 0.001607 0.000109 0.000496 0.000064 0.000491 0.000253 0.000093 0.004860 0.001140 0.000471 0.000308 0.000067 0.000021 0.000067 0.000005 0.000039 0.000005 0.000149 0.000081 0.000895 0.000055 0.000275 0.000031 0.000451 0.000144 0.000018 0.000412 0.000355 0.000087 0.000045 0.000007 0.000001 0.000032 0.000001 0.000022 0.000006 0.000119 0.000023 0.000289 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 Fe O O O O N N N N C C C C C C C C Br Br C H C H C C H H C C H C H C H C H C H C H C H C C H H C C H C H C H C H C H H 24.6961 8.5967 8.6289 8.6100 8.5604 7.0977 7.1989 7.2145 7.4113 5.6833 5.5593 5.9327 6.1510 5.9813 5.9009 6.2104 5.9640 35.0640 35.0594 5.8889 0.9472 5.9338 0.9556 6.1886 5.7450 0.9549 0.8540 5.9352 6.0284 0.9474 6.0298 0.9627 6.0100 0.9606 6.0307 0.9635 6.0192 0.9435 5.8978 0.9402 5.9261 0.9536 6.1941 5.7483 0.9633 0.9030 5.9328 5.9951 0.9196 6.0234 0.9426 5.9970 0.9423 6.0290 0.9482 6.0707 0.9663 0.8867 26.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 35.0000 35.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.3039 -0.5967 -0.6289 -0.6100 -0.5604 -0.0977 -0.1989 -0.2145 -0.4113 0.3167 0.4407 0.0673 -0.1510 0.0187 0.0991 -0.2104 0.0360 -0.0640 -0.0594 0.1111 0.0528 0.0662 0.0444 -0.1886 0.2550 0.0451 0.1460 0.0648 -0.0284 0.0526 -0.0298 0.0373 -0.0100 0.0394 -0.0307 0.0365 -0.0192 0.0565 0.1022 0.0598 0.0739 0.0464 -0.1941 0.2517 0.0367 0.0970 0.0672 0.0049 0.0804 -0.0234 0.0574 0.0030 0.0577 -0.0290 0.0518 -0.0707 0.0337 0.1133 6.2991 1.8105 1.7622 1.7812 1.8527 3.1241 2.6442 3.1120 2.6271 4.1867 4.0691 3.8793 3.8895 4.3901 3.9592 4.0148 4.3934 1.0102 1.0116 3.8689 0.9860 3.8611 1.0027 3.8248 3.9716 1.0004 0.9709 3.8565 3.8707 0.9935 3.8415 0.9867 3.8497 0.9853 3.8285 0.9867 3.8717 0.9939 3.8758 0.9868 3.8505 1.0024 3.8339 3.9794 1.0006 0.9683 3.8026 3.8843 0.9911 3.8361 0.9875 3.8571 0.9853 3.8958 0.9870 3.8786 0.9892 1.0050 1.9211 1.7214 1.7090 1.7297 1.8328 2.8232 2.6298 3.1103 2.5366 4.1736 4.0662 3.8613 3.8790 4.3813 3.9563 4.0127 4.3867 1.0100 1.0114 3.8652 0.9858 3.8602 1.0025 3.8240 3.9711 1.0002 0.9574 3.8539 3.8698 0.9931 3.8415 0.9866 3.8496 0.9853 3.8285 0.9867 3.8715 0.9939 3.8735 0.9868 3.8499 1.0023 3.8330 3.9792 1.0005 0.9674 3.8019 3.8842 0.9911 3.8361 0.9875 3.8570 0.9853 3.8957 0.9870 3.8784 0.9891 1.0045 4.3780 0.0890 0.0531 0.0515 0.0198 0.3009 0.0144 0.0018 0.0905 0.0131 0.0030 0.0180 0.0105 0.0088 0.0029 0.0021 0.0067 0.0002 0.0001 0.0037 0.0002 0.0009 0.0002 0.0008 0.0005 0.0002 0.0135 0.0026 0.0009 0.0004 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 0.0023 0.0001 0.0005 0.0001 0.0008 0.0002 0.0000 0.0009 0.0008 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0005 0.4645 0.3944 0.4425 0.2239 0.2076 1.3282 1.4070 1.3674 1.6648 0.8194 1.7558 0.7562 1.7976 1.2684 0.9779 1.6045 1.0535 1.0539 1.0187 0.9655 1.3726 1.4573 1.4314 1.1137 0.9240 1.3640 1.4321 1.4100 0.9816 0.9824 0.9349 1.4706 0.9942 1.3218 1.4673 0.9371 1.4007 1.3903 1.0083 1.4009 0.9987 1.4117 1.0013 1.4009 0.9990 1.4023 1.0107 0.9383 1.4903 0.9924 1.3010 1.4922 0.9351 1.3965 1.3529 1.0063 1.3982 0.9985 1.4079 0.9988 1.4057 0.9958 1.4423 1.0019 0 1 0 2 0 3 0 4 0 5 1 13 2 9 3 16 4 10 5 8 5 11 6 7 6 14 7 10 7 57 8 9 9 27 10 46 11 12 11 26 12 13 12 24 13 19 14 15 14 45 15 16 15 43 16 38 17 23 18 42 19 20 19 21 21 22 21 23 23 24 24 25 27 28 27 36 28 29 28 30 30 31 30 32 32 33 32 34 34 35 34 36 36 37 38 39 38 40 40 41 40 42 42 43 43 44 46 47 46 55 47 48 47 49 49 50 49 51 51 52 51 53 53 54 53 55 55 56 -8001.490993325183 -56.674977681 54.032233851 -2.642743829 51.691729820 -51.177562985 0.514166835 23.373079768 -20.412477498 2.960602270 CASSCF/ALL STATES AVERAGE 4.001703173 10.171521121