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:-4.5259,1.9684,.4567;-3.5747,3.1673,-2.1798;-5.4673,2.1699,-2.3521;-3.7213,1.3221,-3.2817;2.4509,1.4861,-.6195;3.5445,-2.7943,.9656;5.481,-1.7302,2.4813;4.3765,2.5435,.8854;.6878,-1.3183,.1127;-.6283,-1.451,-1.6884;-2.8667,-2.1984,.3394;-2.8981,-.696,.3136;-1.5779,-1.4362,.5207;-3.1491,-3.0048,-.9046;-3.4068,-2.8496,1.5919;-3.1803,.0658,-.9054;-.4995,-1.4061,-.4933;-3.8705,1.2004,-.9432;1.8485,-1.2648,-.7168;-4.1578,1.9669,-2.2;2.9515,-.6866,.1142;3.1908,.6773,.1353;3.7421,-1.4785,.9332;4.7397,-.9299,1.7151;4.1913,1.2248,.9193;4.9887,.4348,1.7316;6.0715,.9999,2.5995;-3.2606,-.23,1.2219;-1.2059,-1.3889,1.5373;-4.2262,-3.1415,-1.0096;-2.776,-2.5599,-1.8211;-2.6984,-3.9945,-.8179;-2.9461,-3.8258,1.749;-3.2203,-2.2481,2.482;-4.4845,-2.9969,1.5123;-2.8047,-.3153,-1.8451;1.6659,-.6535,-1.5999;2.1002,-2.2685,-1.0628;7.0387,.564,2.351;6.153,2.0769,2.4887;5.8783,.786,3.6504; 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 2713.0381085200 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 1.166e-05 Time for diagonalization 1.800 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 1.129 sec Total time needed 3.026 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:-4.5259,1.9684,.4567;-3.5747,3.1673,-2.1798;-5.4673,2.1699,-2.3521;-3.7213,1.3221,-3.2817;2.4509,1.4861,-.6195;3.5445,-2.7943,.9656;5.481,-1.7302,2.4813;4.3765,2.5435,.8854;.6878,-1.3183,.1127;-.6283,-1.4511,-1.6884;-2.8667,-2.1984,.3394;-2.8981,-.696,.3136;-1.5779,-1.4362,.5207;-3.1491,-3.0048,-.9046;-3.4068,-2.8496,1.5919;-3.1803,.0658,-.9054;-.4995,-1.4061,-.4933;-3.8705,1.2004,-.9432;1.8485,-1.2648,-.7168;-4.1578,1.9669,-2.2;2.9515,-.6866,.1142;3.1908,.6773,.1353;3.7421,-1.4785,.9332;4.7397,-.9299,1.7151;4.1913,1.2248,.9193;4.9887,.4348,1.7316;6.0715,.9999,2.5995;-3.2606,-.23,1.2219;-1.2059,-1.3889,1.5373;-4.2262,-3.1415,-1.0096;-2.776,-2.5599,-1.8211;-2.6984,-3.9945,-.8179;-2.9461,-3.8258,1.749;-3.2203,-2.2481,2.482;-4.4845,-2.9969,1.5123;-2.8047,-.3153,-1.8451;1.6659,-.6535,-1.5999;2.1002,-2.2685,-1.0628;7.0387,.564,2.351;6.153,2.0769,2.4887;5.8783,.786,3.6504; 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:-4.5259,1.9684,.4567;-3.5747,3.1673,-2.1798;-5.4673,2.1699,-2.3521;-3.7213,1.3221,-3.2817;2.4509,1.4861,-.6195;3.5445,-2.7943,.9656;5.481,-1.7302,2.4813;4.3765,2.5435,.8854;.6878,-1.3183,.1127;-.6283,-1.451,-1.6884;-2.8667,-2.1984,.3394;-2.8981,-.696,.3136;-1.5779,-1.4362,.5207;-3.1491,-3.0048,-.9046;-3.4068,-2.8496,1.5919;-3.1803,.0658,-.9054;-.4995,-1.4061,-.4933;-3.8705,1.2004,-.9432;1.8485,-1.2648,-.7168;-4.1578,1.9669,-2.2;2.9515,-.6866,.1142;3.1908,.6773,.1353;3.7421,-1.4785,.9332;4.7397,-.9299,1.7151;4.1913,1.2248,.9193;4.9887,.4348,1.7316;6.0715,.9999,2.5995;-3.2606,-.23,1.2219;-1.2059,-1.3889,1.5373;-4.2262,-3.1415,-1.0096;-2.776,-2.5599,-1.8211;-2.6984,-3.9945,-.8179;-2.9461,-3.8258,1.749;-3.2203,-2.2481,2.482;-4.4845,-2.9969,1.5123;-2.8047,-.3153,-1.8451;1.6659,-.6535,-1.5999;2.1002,-2.2685,-1.0628;7.0387,.564,2.351;6.153,2.0769,2.4887;5.8783,.786,3.6504; -1965.97851864 2713.03810852 -4679.01662716 -8105.99483730 3426.97821014 -3925.80572787 1959.82720923 2.00313870 106.000020062499 106.000020062499 212.000040124998 -152.597679919822 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 -2765.5890 -675.5221 -675.4918 -675.4559 -675.4372 -675.4330 -675.2785 -675.2665 -525.0820 -523.2826 -286.6758 -283.6566 -282.8692 -282.8607 -282.7707 -282.7468 -281.9778 -281.8887 -281.1303 -281.0050 -280.9726 -280.7608 -280.7370 -280.6921 -280.2673 -279.8548 -279.6589 -260.8585 -199.6995 -199.4543 -199.4478 -39.2242 -37.6361 -37.6116 -37.2218 -37.1974 -36.7223 -36.5944 -33.9893 -31.4247 -28.1874 -28.0289 -27.5932 -25.8948 -24.6738 -24.3544 -24.3499 -23.6926 -23.0110 -22.5024 -22.3181 -21.1932 -21.0318 -20.5772 -20.1104 -19.2834 -19.1717 -19.1592 -18.7926 -18.7108 -18.5620 -18.1857 -18.0765 -17.7218 -17.2326 -17.2044 -17.0560 -16.6576 -16.3744 -16.2900 -16.0566 -15.9589 -15.8059 -15.7774 -15.7399 -15.5968 -15.3414 -15.1010 -14.9987 -14.7870 -14.7625 -14.6167 -14.5304 -14.3937 -14.2482 -14.1864 -14.0300 -14.0221 -13.8611 -13.5650 -13.4629 -13.3507 -13.3169 -13.1523 -13.1039 -12.8781 -12.6392 -12.3793 -11.6091 -11.5173 -11.4148 -10.7829 -10.6701 -9.7960 -9.4288 -9.3848 0.7640 1.0843 1.6144 2.1372 2.4095 2.8954 3.0398 3.5485 3.6830 4.2009 4.2567 4.4147 4.5679 4.6007 4.6220 4.8860 4.9852 5.0849 5.1233 5.3421 5.4327 5.6063 5.9350 5.9738 6.0908 6.2030 6.2229 6.3809 6.5086 6.6008 6.7115 6.7528 6.8855 7.0515 7.1152 7.2431 7.3310 7.5135 7.5780 7.7229 7.9732 8.0047 8.0608 8.2931 8.3291 8.6764 8.6961 8.8724 9.0902 9.1926 9.3098 9.3595 9.4825 9.4927 9.5248 9.6357 9.7679 10.0883 10.3275 10.4337 10.5279 10.5356 10.8798 10.9146 11.0516 11.1218 11.1462 11.3814 11.3968 11.5122 11.7644 11.8480 11.9625 11.9883 12.1267 12.3645 12.4948 12.5332 12.6403 12.7594 12.8625 12.9322 13.0042 13.0457 13.1678 13.2299 13.3716 13.4729 13.4821 13.6257 13.6757 13.8622 13.9868 14.1105 14.1685 14.2930 14.4368 14.4852 14.5608 14.6962 14.8090 14.8722 14.9601 15.0232 15.1260 15.2482 15.4001 15.5929 15.7086 15.9720 16.0863 16.1832 16.3731 16.4373 16.5539 16.6422 16.7547 17.0081 17.0429 17.1808 17.2575 17.3601 17.4472 17.8807 17.9209 18.0545 18.1243 18.5095 18.7821 19.0172 19.1949 19.3522 19.4448 19.6006 19.7923 19.8779 19.9616 20.1536 20.3601 20.5498 20.7211 20.8911 21.1003 21.2033 21.2383 21.4175 21.4660 21.7040 21.7948 22.1219 22.2944 22.3471 22.3928 22.8270 23.0079 23.0437 23.1820 23.3239 23.3732 23.6093 23.7903 23.8777 24.0781 24.0893 24.2692 24.4466 24.4559 24.5300 24.7431 24.7841 24.9530 25.1462 25.2392 25.4302 25.6001 25.8205 25.9536 26.1386 26.2525 26.4082 26.5154 26.7412 26.8796 26.9154 27.0751 27.2849 27.5296 27.5715 27.7565 27.9159 27.9852 28.1385 28.1900 28.4399 28.5995 28.8121 28.9070 28.9662 29.0618 29.1153 29.2683 29.4221 29.6922 29.8965 29.9482 30.1626 30.2912 30.4706 30.6612 30.7980 30.9153 31.1579 31.3352 31.5329 31.6185 31.7753 31.9466 32.0775 32.1216 32.3711 32.5257 32.7097 32.8401 32.9976 33.2202 33.3366 33.5240 33.7650 33.8015 34.0086 34.2303 34.4061 34.5376 34.5958 34.8286 35.1635 35.3043 35.6660 35.7986 35.9197 36.2163 36.2730 36.5817 36.6427 36.8249 37.0838 37.1822 37.4980 37.6092 37.7375 37.9479 38.0908 38.3273 38.4262 38.5509 38.7750 39.2338 39.5033 39.6178 39.6894 39.8608 40.2142 40.3021 40.4591 40.7372 40.8771 41.1558 41.2465 41.3722 41.5012 41.6683 41.9160 42.0985 42.1766 42.4019 42.5308 42.6760 42.8307 42.9445 43.0232 43.0902 43.2383 43.4459 43.5133 43.6537 43.7392 43.9639 44.0414 44.2813 44.3940 44.6343 44.8708 45.1529 45.3086 45.4573 45.4724 45.7059 45.9289 46.4945 46.5981 46.8404 46.9862 47.1781 47.5752 47.7522 48.2552 48.5672 48.7208 49.1838 49.5021 49.6551 50.0520 50.3784 50.4917 50.7736 50.8010 50.8488 51.2520 51.3175 51.6522 51.9593 52.2300 52.3180 52.4689 52.5831 52.7782 52.9099 53.1943 53.2553 53.5525 54.1492 54.3673 54.7122 54.9375 55.2807 55.6016 55.7441 55.7818 55.9744 56.0530 56.2491 56.4405 56.5648 56.7754 56.9283 57.2262 57.4062 57.7497 58.1488 58.4545 58.6110 58.7857 59.0024 59.0156 59.1810 59.5052 59.8399 60.0552 60.2026 60.3618 60.5028 60.6072 60.7252 60.9353 61.0296 61.2156 61.3233 61.4782 61.9050 62.1228 62.4945 62.6099 62.7739 62.8088 63.1630 63.4657 63.6054 63.8688 64.0694 64.3070 64.6718 64.8381 64.9792 65.2012 65.2688 65.8000 66.1866 66.2784 66.6163 66.7610 67.0392 67.1257 67.4153 67.5385 67.6484 68.3866 68.7006 68.8956 69.5689 69.7788 69.8524 70.1671 70.2215 70.6953 70.7304 70.7752 70.9262 70.9925 71.0621 71.3553 71.4862 72.0119 72.2917 72.3350 72.3624 72.5055 72.6125 72.8456 73.1205 73.5647 73.8572 73.9320 74.0242 74.3275 74.5723 74.9163 75.2567 75.4306 75.8365 76.2690 76.4202 76.6323 76.7184 76.9399 77.2037 77.5530 77.9777 78.0483 78.1276 78.3864 78.5007 78.5729 78.6455 78.8027 78.8750 79.0137 79.1567 79.2533 79.3808 79.4479 79.7238 79.8718 80.0760 80.1856 80.3183 80.5615 80.7685 80.8991 81.0690 81.1211 81.2664 81.4160 81.4485 81.6097 81.8094 81.9431 81.9868 82.0376 82.4684 82.7245 82.8429 82.8925 83.1336 83.3759 83.5663 83.6792 83.8358 83.9518 83.9949 84.1024 84.2667 84.3457 84.4956 84.6664 85.0060 85.0646 85.1497 85.2833 85.5120 85.5917 85.7666 86.0246 86.2337 86.4472 86.5178 86.7401 86.8262 86.8834 87.2786 87.4734 87.6607 87.9328 87.9382 88.1558 88.3593 88.4731 88.7717 88.9532 89.0943 89.1683 89.2621 89.4297 89.6038 89.7631 89.9558 90.0121 90.0743 90.2833 90.3133 90.4394 90.6085 90.8681 90.9774 91.1800 91.4414 91.5744 91.5815 91.9351 92.0812 92.0983 92.2197 92.2464 92.5193 92.6642 92.7479 92.9000 93.2375 93.4278 93.6447 94.0024 94.0659 94.2170 94.2445 94.4441 94.7068 94.8347 95.0856 95.1823 95.3706 95.6454 95.6933 96.0175 96.1062 96.2021 96.2766 96.5054 96.5760 96.8108 96.9942 97.1481 97.4686 97.6250 97.8415 97.9887 98.2127 98.3445 98.4002 98.7412 98.8940 99.1263 99.1881 99.2685 99.3174 99.6831 99.7652 99.8682 100.1153 100.2060 100.4867 100.7555 100.8189 100.9617 101.2662 101.3280 101.5265 101.7675 102.1365 102.1788 102.2764 102.6959 102.8323 103.2953 103.3470 103.6351 103.9972 104.2570 104.5480 104.7410 104.8107 105.1600 105.3287 105.4405 105.7247 105.8023 106.4042 106.4121 106.6374 107.0447 107.2123 107.4073 107.6879 107.9314 107.9683 108.0678 108.2560 108.3081 108.6129 108.8906 109.2646 109.4108 109.6314 109.7248 109.7685 110.0173 110.1949 110.3448 110.5349 110.6464 110.7027 110.9360 111.0703 111.1984 111.4468 111.5379 111.7713 112.0153 112.1996 112.4979 112.6664 112.7262 112.7990 112.9635 112.9826 113.1702 113.2291 113.4835 113.8890 113.9906 114.3231 114.4184 114.8484 114.9267 115.1104 115.2132 115.3480 115.4203 115.6201 115.7356 115.7690 115.9835 116.2106 116.3937 116.6861 116.8780 117.0478 117.2859 117.5319 117.7554 117.7880 117.9458 118.1110 118.3667 118.5490 118.7218 119.0394 119.1164 119.4663 119.8720 120.0839 120.3008 120.9106 121.0118 121.0419 121.5531 121.6620 121.7391 122.3572 122.4630 122.8046 122.9701 123.3296 123.5313 123.8064 123.9178 124.2913 124.5789 125.0331 125.3915 125.7562 125.9864 126.1319 126.4437 126.9804 127.2487 127.9772 128.3532 128.5660 129.0178 129.4271 129.9684 130.0886 130.2445 130.4352 130.8992 131.9040 131.9777 132.1812 132.2576 132.7861 132.9292 133.2366 133.5779 133.7584 133.8486 134.3074 134.5814 134.8070 135.7301 136.0668 136.5355 136.5973 136.8924 137.3591 137.4776 137.8539 138.3216 138.4472 138.8951 139.6705 139.7633 140.1021 140.8983 141.1405 141.3841 141.4489 141.6130 141.9843 142.2663 142.5644 143.2078 144.2100 144.2657 144.4952 144.6915 145.3482 145.6324 145.8886 146.1724 146.2624 146.4702 146.4925 147.1080 147.5029 147.7057 148.1788 148.6681 148.8738 149.3703 149.4725 149.7722 149.9101 150.2929 150.3643 150.5259 150.8390 152.0113 152.1059 152.1596 152.3623 152.6800 152.7885 153.5489 153.5713 154.1273 154.3847 154.5571 154.8544 154.9363 155.7653 156.8026 157.1107 157.5619 157.8395 158.1440 159.0116 159.1727 160.0211 160.5237 161.6580 162.3754 163.8903 164.9185 167.2886 168.5066 172.0006 172.7081 175.5410 178.5705 179.5616 181.5313 185.7497 186.8403 187.5298 188.5930 188.7454 188.7595 188.8467 188.8884 188.9696 189.0152 189.0697 189.0856 189.1139 189.1258 189.2571 189.3014 189.3822 189.4489 189.6175 189.6597 191.1895 191.2327 192.2602 192.4805 192.5615 192.8434 193.0144 193.0543 193.2107 193.7175 193.9191 194.6473 195.2163 195.8164 196.1617 196.8600 197.3956 197.8171 197.9768 199.2011 200.7006 201.3331 201.8849 202.5876 203.1348 203.2640 204.1518 204.9927 205.5034 205.9498 206.5839 206.7882 207.0152 207.6138 209.4720 209.7272 213.3487 218.2285 221.9289 223.4377 223.6202 227.0208 227.9473 228.6640 228.6644 228.7109 228.7244 229.2949 229.7441 230.7931 232.7133 233.2828 233.4110 234.7318 235.2236 235.7013 239.0317 239.1827 239.4491 239.5117 241.1496 241.6774 241.7601 242.5883 243.4689 244.2777 244.4256 245.8207 246.6766 247.1148 247.2716 247.5937 247.7744 248.3818 250.0451 250.1781 251.5209 254.4292 294.9416 297.9624 312.3739 605.5387 615.5258 624.5782 625.6377 626.9364 628.3990 631.0097 631.1501 632.0575 636.6495 637.8122 639.3339 642.8185 646.2148 646.9460 650.0955 651.0227 708.3342 1200.0705 1210.8744 1557.3937 1557.8820 1559.2000 1561.2082 1561.2246 1565.7543 1567.3887 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 -0.060723 -0.161286 -0.162652 -0.166078 -0.185822 -0.187207 -0.187886 -0.189100 -0.258022 -0.394669 0.062950 0.045029 -0.092697 -0.249016 -0.231249 -0.187864 0.367415 -0.079669 0.046087 0.505459 -0.222031 0.265812 0.261629 0.196513 0.224466 -0.163316 -0.198892 0.078129 0.088364 0.093017 0.103968 0.089488 0.092607 0.074543 0.093399 0.147147 0.115499 0.114487 0.105543 0.101310 0.105318 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 17.0607 9.1613 9.1627 9.1661 9.1858 9.1872 9.1879 9.1891 8.2580 8.3947 5.9370 5.9550 6.0927 6.2490 6.2312 6.1879 5.6326 6.0797 5.9539 5.4945 6.2220 5.7342 5.7384 5.8035 5.7755 6.1633 6.1989 0.9219 0.9116 0.9070 0.8960 0.9105 0.9074 0.9255 0.9066 0.8529 0.8845 0.8855 0.8945 0.8987 0.8947 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 -0.0607 -0.1613 -0.1627 -0.1661 -0.1858 -0.1872 -0.1879 -0.1891 -0.2580 -0.3947 0.0630 0.0450 -0.0927 -0.2490 -0.2312 -0.1879 0.3674 -0.0797 0.0461 0.5055 -0.2220 0.2658 0.2616 0.1965 0.2245 -0.1633 -0.1989 0.0781 0.0884 0.0930 0.1040 0.0895 0.0926 0.0745 0.0934 0.1471 0.1155 0.1145 0.1055 0.1013 0.1053 1.2771 1.1431 1.1423 1.1388 1.1195 1.1186 1.1171 1.1127 2.1403 2.0905 3.7849 3.7501 3.9240 3.9092 3.9130 3.8924 4.1397 4.0503 3.8612 4.4870 3.7594 3.9005 3.8994 3.9552 3.9098 3.7466 3.9202 1.0397 1.0301 1.0013 1.0199 1.0017 1.0042 1.0087 1.0044 1.0302 1.0136 1.0023 0.9999 1.0145 0.9996 1.2771 1.1431 1.1423 1.1388 1.1195 1.1186 1.1171 1.1127 2.1403 2.0905 3.7849 3.7501 3.9240 3.9092 3.9130 3.8924 4.1397 4.0503 3.8612 4.4870 3.7594 3.9005 3.8994 3.9552 3.9098 3.7466 3.9202 1.0397 1.0301 1.0013 1.0199 1.0017 1.0042 1.0087 1.0044 1.0302 1.0136 1.0023 0.9999 1.0145 0.9996 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.1516 1.1429 1.1414 1.1273 1.0547 1.0677 1.0815 1.0518 1.1633 0.8858 1.8834 0.8956 0.9046 0.9630 0.9536 0.8645 0.9879 1.0151 1.0169 1.0392 0.9883 0.9878 0.9843 0.9924 0.9823 0.9927 1.8509 0.9399 1.0081 1.0172 0.9807 0.9712 1.3303 1.3192 1.4647 1.4831 1.3301 1.3354 1.0042 0.9763 0.9887 0.9754 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 -0.018476490 -1965.996995131762 -0.86797 1.76287 0.89490 -27.46384 26.46963 -0.99421 11.72038 -10.50917 1.21121 1.80453 4.58674