Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl F F F O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 1 1 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 400.0727095999998 AuxInfo=1/0/N:26,21,25,16,19,22,13,20,17,18,24,14,12,15,23,2,1,3,4,5,11,10,9,8,6,7/E:(19,20)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.2,23.1/rA:39nClClFFFOOOO1NN2C3C3C3C3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s11;s12;s1s12;s7s10s14;s13;s3s13;s6s16;s17;s2s18s19;s10;s6;s4s5s7;s8s9s22;s8;s25;s16;s19;s21;s21;s21;s22;s22;s23;s25;s25;s26;s26;s26;/rC:-2.1787,-.8813,2.3049;4.742,-1.7252,1.3022;-.0898,-3.0582,1.6058;-4.9061,1.3216,-1.0455;-4.1664,1.3901,.9764;3.7311,.132,-.6124;-4.4721,-.6006,.0046;2.4352,3.2381,-1.7711;2.6929,2.498,.3308;-2.6593,-.852,-1.5052;-1.349,-1.0543,-1.4931;-.9898,-1.1148,-.223;.4137,-1.2828,.1541;-2.1082,-.9359,.6095;-3.1562,-.7636,-.2559;1.3903,-.476,-.4267;.8162,-2.2347,1.0723;2.7281,-.5969,-.0869;2.1406,-2.381,1.4338;3.0908,-1.5604,.8574;-3.3604,-.7476,-2.7604;3.4328,1.1428,-1.5218;-4.9329,.6796,.1418;2.8085,2.3559,-.8493;1.866,4.4698,-1.31;1.5231,5.3022,-2.5219;1.0569,.2586,-1.1465;2.4295,-3.1347,2.1528;-4.3963,-1.0494,-2.635;-2.8813,-1.4139,-3.4711;-3.3303,.2701,-3.1457;4.3856,1.4453,-1.9629;2.8017,.7986,-2.35;-5.9566,.6287,.5094;2.5804,4.9868,-.6657;.9775,4.262,-.71;.7957,4.801,-3.1598;1.0887,6.2485,-2.2007;2.4069,5.5264,-3.1182; 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 1421 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 1010 ENuc 2760.2478090445 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 7.681e-06 Time for diagonalization 0.362 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.163 sec Total time needed 0.530 sec 17 17 9 9 9 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 400.0727095999998 AuxInfo=1/0/N:26,21,25,16,19,22,13,20,17,18,24,14,12,15,23,2,1,3,4,5,11,10,9,8,6,7/E:(19,20)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.2,23.1/rA:39nClClFFFOOOO1NN2C3C3C3C3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s11;s12;s1s12;s7s10s14;s13;s3s13;s6s16;s17;s2s18s19;s10;s6;s4s5s7;s8s9s22;s8;s25;s16;s19;s21;s21;s21;s22;s22;s23;s25;s25;s26;s26;s26;/rC:-2.1787,-.8813,2.3049;4.742,-1.7252,1.3022;-.0898,-3.0582,1.6058;-4.9061,1.3216,-1.0455;-4.1664,1.3901,.9764;3.7311,.132,-.6124;-4.4721,-.6006,.0046;2.4352,3.2381,-1.7711;2.6929,2.498,.3308;-2.6593,-.852,-1.5052;-1.349,-1.0543,-1.4931;-.9898,-1.1148,-.223;.4137,-1.2828,.1541;-2.1082,-.9359,.6095;-3.1562,-.7636,-.2559;1.3903,-.476,-.4267;.8162,-2.2347,1.0723;2.7281,-.5969,-.0869;2.1406,-2.381,1.4338;3.0908,-1.5604,.8574;-3.3604,-.7476,-2.7604;3.4328,1.1428,-1.5218;-4.9329,.6796,.1418;2.8085,2.3559,-.8493;1.866,4.4698,-1.31;1.5231,5.3022,-2.5219;1.0569,.2586,-1.1465;2.4295,-3.1347,2.1528;-4.3963,-1.0494,-2.635;-2.8813,-1.4139,-3.4711;-3.3303,.2701,-3.1457;4.3856,1.4453,-1.9629;2.8017,.7986,-2.35;-5.9566,.6287,.5094;2.5804,4.9868,-.6657;.9775,4.262,-.71;.7957,4.801,-3.1598;1.0887,6.2485,-2.2007;2.4069,5.5264,-3.1182; 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 4 400.0727095999998 AuxInfo=1/0/N:26,21,25,16,19,22,13,20,17,18,24,14,12,15,23,2,1,3,4,5,11,10,9,8,6,7/E:(19,20)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.2,23.1/rA:39nClClFFFOOOO1NN2C3C3C3C3C3C3C3C3C3CCCC3CCHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s11;s12;s1s12;s7s10s14;s13;s3s13;s6s16;s17;s2s18s19;s10;s6;s4s5s7;s8s9s22;s8;s25;s16;s19;s21;s21;s21;s22;s22;s23;s25;s25;s26;s26;s26;/rC:-2.1787,-.8813,2.3049;4.742,-1.7252,1.3022;-.0898,-3.0582,1.6058;-4.9061,1.3216,-1.0455;-4.1664,1.3901,.9764;3.7311,.132,-.6124;-4.4721,-.6006,.0046;2.4352,3.2381,-1.7711;2.6929,2.498,.3308;-2.6593,-.852,-1.5052;-1.349,-1.0543,-1.4931;-.9898,-1.1148,-.223;.4137,-1.2828,.1541;-2.1082,-.9359,.6095;-3.1562,-.7636,-.2559;1.3903,-.476,-.4267;.8162,-2.2347,1.0723;2.7281,-.5969,-.0869;2.1406,-2.381,1.4338;3.0908,-1.5604,.8574;-3.3604,-.7476,-2.7604;3.4328,1.1428,-1.5218;-4.9329,.6796,.1418;2.8085,2.3559,-.8493;1.866,4.4698,-1.31;1.5231,5.3022,-2.5219;1.0569,.2586,-1.1465;2.4295,-3.1347,2.1528;-4.3963,-1.0494,-2.635;-2.8813,-1.4139,-3.4711;-3.3303,.2701,-3.1457;4.3856,1.4453,-1.9629;2.8017,.7986,-2.35;-5.9566,.6287,.5094;2.5804,4.9868,-.6657;.9775,4.262,-.71;.7957,4.801,-3.1598;1.0887,6.2485,-2.2007;2.4069,5.5264,-3.1182; -2209.90421962 2760.24780904 -4970.15202867 -8532.38433232 3562.23230365 -4413.71009669 2203.80587707 2.00276719 105.000086658041 105.000086658041 210.000173316081 -157.835593693316 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.3226 -2765.1028 -675.4998 -675.4925 -674.7130 -525.6517 -524.9172 -524.5993 -523.1985 -395.1820 -393.2899 -286.1562 -283.4117 -282.6797 -282.0841 -281.8241 -281.7685 -281.5007 -281.4963 -281.2613 -281.1220 -280.8949 -280.4123 -280.1466 -280.1436 -279.7926 -260.5815 -260.3711 -199.4313 -199.2127 -199.1737 -199.1686 -198.9710 -198.9566 -38.6820 -36.7046 -36.6581 -34.0705 -33.8739 -32.9764 -32.5947 -31.2969 -27.7953 -27.4453 -26.7657 -26.1030 -25.0416 -24.9668 -24.2203 -23.9934 -23.0820 -22.9775 -22.2037 -21.1031 -20.4685 -20.2716 -20.0318 -19.4596 -19.3898 -18.9363 -18.7680 -18.4797 -17.7065 -17.5712 -17.4367 -17.2768 -16.8194 -16.7331 -16.5610 -16.0100 -15.8671 -15.7284 -15.6544 -15.5278 -15.1781 -15.0215 -14.8029 -14.6954 -14.6275 -14.5718 -14.5177 -14.4151 -14.1324 -13.8901 -13.8715 -13.7975 -13.7454 -13.6567 -12.9411 -12.8588 -12.6610 -12.5680 -12.3457 -12.1641 -11.9633 -11.7463 -11.6539 -11.2299 -11.0006 -10.6843 -10.5206 -9.9945 -9.2434 -8.9635 -8.2970 0.9992 1.8619 2.2535 2.3421 2.8910 3.2203 3.3122 3.5165 3.5907 3.6961 4.0274 4.2374 4.3138 4.4742 4.5562 4.8269 4.8475 5.0305 5.1187 5.1493 5.2220 5.2753 5.5101 5.5264 5.6789 5.7041 5.9128 6.2357 6.3079 6.5234 6.5891 6.8440 6.9356 7.1713 7.4009 7.4447 7.4779 7.8742 7.9665 8.0456 8.2658 8.3015 8.4148 8.4794 8.5318 8.6399 8.8264 8.8937 9.0643 9.2533 9.3189 9.4405 9.6404 9.7750 9.8986 9.9415 10.0562 10.1419 10.3394 10.4314 10.5321 10.5728 10.8418 10.9024 11.1033 11.1940 11.3660 11.4181 11.5884 11.6829 11.7443 11.8698 12.0210 12.1024 12.1596 12.3076 12.3959 12.4678 12.5072 12.6505 12.8018 12.9317 13.0716 13.1714 13.2298 13.2383 13.3095 13.4983 13.5084 13.5825 13.6812 13.8647 13.9262 13.9673 14.0584 14.1576 14.2468 14.3910 14.4694 14.6237 14.7766 14.9098 15.0231 15.0525 15.1676 15.2974 15.5243 15.6302 15.7734 16.1631 16.2380 16.2641 16.4047 16.5388 16.7365 16.8396 16.8912 16.9973 17.1904 17.2805 17.3995 17.6536 17.8720 17.9486 18.1022 18.3879 18.5387 18.7411 18.8957 19.0726 19.1863 19.3470 19.4997 19.6668 19.6795 19.8705 20.0150 20.2426 20.4709 20.5827 20.7719 20.8752 20.9499 21.0147 21.2142 21.3217 21.5508 21.6974 21.7759 22.0677 22.1973 22.3855 22.5302 22.6738 22.7676 22.9080 23.0864 23.1668 23.2729 23.4005 23.6014 23.6668 23.8065 23.9828 24.2037 24.3009 24.4276 24.7132 25.0044 25.0724 25.2712 25.3613 25.6431 25.7205 25.7951 25.8359 26.2169 26.3462 26.4162 26.5195 26.7234 26.7458 26.9644 27.0836 27.1964 27.3854 27.6266 27.7660 27.7982 27.9237 28.0262 28.1392 28.3121 28.4212 28.6016 28.6359 28.9186 29.1797 29.3450 29.4194 29.6232 29.7007 29.9568 30.1414 30.2614 30.3960 30.5915 30.8270 30.9890 31.0631 31.3910 31.4759 31.7215 31.7848 31.8437 32.2374 32.3699 32.5256 32.5497 32.7539 32.9734 33.0553 33.0970 33.2411 33.3594 33.5248 33.6871 33.9055 33.9879 34.2562 34.5149 34.8049 34.9909 35.1214 35.3159 35.5659 35.9350 36.1033 36.2655 36.3588 36.6050 36.8012 37.0624 37.1274 37.3359 37.4277 37.7191 37.8912 38.2543 38.3669 38.7589 38.7705 39.0169 39.1864 39.3831 39.5046 39.8933 40.0219 40.1410 40.8416 40.8921 40.9392 41.0255 41.1053 41.3449 41.4601 41.4978 41.6373 41.9350 41.9367 42.0940 42.2594 42.3779 42.8720 42.9309 43.0383 43.1092 43.2661 43.7548 43.8038 43.9642 44.2047 44.5322 44.6517 44.9093 45.0944 45.1751 45.3121 45.6518 45.8485 45.9275 46.2328 46.5278 46.7669 46.9792 47.1743 47.5692 47.8840 47.9684 48.1564 48.2003 48.6562 48.7917 49.2529 49.4145 49.6396 49.8678 50.2828 50.5621 50.7840 51.1849 51.2947 51.5717 51.7018 51.9019 51.9472 52.0767 52.3222 52.4437 52.6058 52.6804 52.8111 52.9906 53.0966 53.4614 53.5740 53.7875 53.9976 54.1168 54.5216 54.9275 55.1829 55.2205 55.6265 55.8576 56.0711 56.0986 56.2905 56.3815 56.5742 56.7225 56.9963 57.0172 57.1166 57.6022 57.7520 57.8302 58.1447 58.3969 58.6076 58.8422 58.9071 59.0190 59.4452 59.5986 59.6567 59.8945 60.0352 60.1317 60.4556 60.5481 60.8241 60.9469 61.1849 61.4278 61.5461 61.7336 61.9292 62.1654 62.5238 62.7569 62.8615 63.3466 63.4527 63.5372 63.8794 64.1644 64.2326 64.4231 64.7366 64.8464 64.9252 65.1864 65.3191 65.3646 65.4004 65.7045 65.7733 65.8655 66.0817 66.3952 66.5132 66.7949 67.0160 67.1337 67.6790 67.8242 68.0649 68.1655 68.7729 68.8893 69.2137 69.2875 69.7473 70.3191 70.3428 70.7320 70.8280 71.2023 71.2520 71.4664 71.7417 71.8171 71.9586 72.2444 72.4095 72.7195 72.7642 72.8806 73.2950 73.7048 73.9765 74.3832 74.6815 74.9067 74.9862 75.0106 75.4549 75.6870 75.9352 76.3286 76.5162 76.6231 76.9046 76.9964 77.3116 77.7477 77.9959 78.1836 78.4630 78.5521 78.6285 78.8118 79.1763 79.3380 79.5721 79.7657 79.8178 79.9052 80.1116 80.3301 80.4408 80.5470 80.7561 80.8687 81.0859 81.2628 81.3037 81.5120 81.6857 81.9858 82.2297 82.3226 82.4490 82.5588 82.7824 83.0490 83.2018 83.3501 83.5188 83.5557 83.7946 83.8110 83.9792 84.1500 84.3084 84.4154 84.6366 84.8543 84.9437 84.9636 85.2027 85.4012 85.6037 85.8709 85.9909 86.1351 86.2057 86.2820 86.5471 86.6420 86.7248 86.8725 86.9771 87.2206 87.3765 87.6643 87.8363 87.9023 88.1070 88.2425 88.3548 88.5855 88.7742 89.1320 89.2135 89.2368 89.3578 89.5478 89.8054 89.9947 90.0797 90.1638 90.4935 90.5589 90.6610 90.9052 91.1938 91.2410 91.3732 91.7925 92.0443 92.2187 92.3005 92.4565 92.7362 92.8570 92.9121 93.1473 93.2357 93.4122 93.5678 93.8460 94.1558 94.2520 94.4901 94.5718 94.7901 95.0156 95.1322 95.2759 95.3842 95.6127 95.7964 95.9148 96.0590 96.2807 96.3530 96.7736 96.8866 96.9118 97.1633 97.2230 97.5004 97.7291 97.8791 97.9303 98.3185 98.4411 98.5333 98.8643 99.1127 99.2046 99.4788 99.6067 99.8868 100.0848 100.2601 100.5429 100.6408 100.9100 101.1026 101.3832 101.4183 101.5032 101.6828 102.0409 102.1237 102.4015 102.6641 102.7705 102.8424 103.2085 103.5636 103.6251 104.0902 104.2977 104.5762 104.6898 104.8917 105.0893 105.3227 105.4889 105.6075 105.8484 106.1385 106.5978 106.6577 106.7837 106.8798 107.0183 107.2974 107.5810 107.6717 107.8895 108.1914 108.3350 108.4285 108.7304 108.7976 108.8857 109.2475 109.3611 109.9868 110.1045 110.1388 110.3276 110.6548 110.8337 111.2207 111.2697 111.3370 111.7084 112.0475 112.3634 112.6337 112.6758 112.7591 112.9245 113.3261 113.5607 113.5992 113.7313 114.0392 114.1076 114.2970 114.4665 114.6683 114.8091 115.1872 115.2926 115.8098 115.9116 116.3584 116.5055 116.7785 117.2519 117.4539 117.6645 117.7314 117.9038 118.0331 118.0521 118.4105 118.7323 118.8377 119.0531 119.3905 119.5458 119.6838 119.9226 119.9863 120.3379 120.6369 120.8275 120.9945 121.2044 121.3066 121.8224 122.4598 123.1342 123.3536 123.9505 124.1425 124.7387 124.9847 125.4982 125.6930 126.0222 126.2857 126.5165 126.6669 126.9524 127.0854 127.3441 127.5034 128.6184 129.0458 129.4352 129.9552 130.2714 130.4517 130.5708 131.0088 131.3023 131.5528 131.8370 132.5093 132.6579 132.8208 133.0605 133.1339 133.4719 133.6647 134.0833 134.6444 134.7487 135.0257 135.1932 135.3827 135.6574 136.0430 136.1690 136.5213 137.0106 137.6482 137.6962 137.8495 138.2444 138.3745 138.7686 139.1451 139.4143 139.8520 140.2525 140.6311 140.8555 142.0961 142.3897 142.5104 142.6911 142.9479 143.7719 144.0116 144.1317 144.5130 144.7746 145.1628 145.6430 146.0559 146.4245 146.4476 146.5935 146.6451 146.9711 147.5872 147.6751 147.8743 147.9345 148.3117 148.5388 148.6987 148.7738 149.1188 149.3269 150.3558 150.4106 151.1206 151.3983 151.6678 152.2864 152.3926 152.7284 152.7885 152.9259 153.3128 153.6541 153.8568 154.1537 154.7350 154.9521 155.1832 155.3572 155.9163 156.2696 156.6990 157.1817 157.4133 157.5602 158.4455 158.8452 160.1219 160.7358 161.4705 162.0050 162.1310 162.8345 164.1697 165.4239 167.2245 167.7725 168.5373 169.2671 170.2718 170.8449 172.1146 172.8595 173.1401 173.3227 174.8846 176.9504 177.9164 178.8789 179.7516 181.1992 182.0960 184.1121 184.8654 185.1137 185.2539 186.0889 186.3303 188.5978 188.6489 188.7091 188.9262 189.0179 189.2104 189.6838 189.7678 190.2207 190.6526 191.1344 192.1969 192.4345 193.1054 193.2567 193.3610 194.7709 195.6419 196.1196 196.2820 196.4740 197.9773 198.4628 200.4804 201.3515 202.0688 202.3891 203.3011 204.5256 204.7798 205.2847 205.8003 206.4003 207.1803 207.8273 211.8466 221.9554 222.4964 223.4262 223.7187 223.9388 224.4842 227.6464 228.1886 228.7592 230.0680 230.1376 230.3345 230.8214 232.4287 234.0247 236.4148 239.5717 241.7101 243.2421 245.2358 245.8306 247.5002 248.1545 248.4211 249.2023 295.2051 295.6507 298.2662 298.8710 313.4397 313.6026 613.9772 619.2259 625.5272 632.1504 632.3770 633.9054 634.6752 635.3314 635.9091 638.3848 639.6223 643.4100 645.9378 647.7533 652.7241 715.8523 720.3830 883.8953 899.6473 1198.0512 1207.4463 1208.5200 1214.2573 1555.6200 1560.1828 1564.9272 -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 Cl Cl F F F O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.040393 -0.059093 -0.198813 -0.194778 -0.169353 -0.276404 -0.309799 -0.277080 -0.320870 0.108848 -0.302362 0.215808 -0.189392 -0.065833 0.179873 -0.093586 0.267965 0.227667 -0.201198 0.045201 -0.183777 0.000513 0.413769 0.297035 0.027598 -0.228254 0.086670 0.111922 0.113141 0.123537 0.119609 0.124845 0.113612 0.100810 0.092176 0.092303 0.083988 0.080203 0.083890 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 Cl Cl F F F O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 17.0404 17.0591 9.1988 9.1948 9.1694 8.2764 8.3098 8.2771 8.3209 6.8912 7.3024 5.7842 6.1894 6.0658 5.8201 6.0936 5.7320 5.7723 6.2012 5.9548 6.1838 5.9995 5.5862 5.7030 5.9724 6.2283 0.9133 0.8881 0.8869 0.8765 0.8804 0.8752 0.8864 0.8992 0.9078 0.9077 0.9160 0.9198 0.9161 17.0000 17.0000 9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0404 -0.0591 -0.1988 -0.1948 -0.1694 -0.2764 -0.3098 -0.2771 -0.3209 0.1088 -0.3024 0.2158 -0.1894 -0.0658 0.1799 -0.0936 0.2680 0.2277 -0.2012 0.0452 -0.1838 0.0005 0.4138 0.2970 0.0276 -0.2283 0.0867 0.1119 0.1131 0.1235 0.1196 0.1248 0.1136 0.1008 0.0922 0.0923 0.0840 0.0802 0.0839 1.2718 1.2535 1.0976 1.0901 1.1245 2.1354 2.1333 2.1126 2.1789 3.3086 2.8986 3.7147 3.7665 4.0148 4.0651 3.8560 3.9726 3.9357 4.0539 3.9178 3.8978 3.9199 4.2733 4.1555 3.8769 3.9554 1.0455 1.0264 0.9989 1.0055 0.9881 1.0002 1.0012 0.9804 0.9980 0.9973 1.0051 1.0092 1.0055 1.2718 1.2535 1.0976 1.0901 1.1245 2.1354 2.1333 2.1126 2.1789 3.3086 2.8986 3.7147 3.7665 4.0148 4.0651 3.8560 3.9726 3.9357 4.0539 3.9178 3.8978 3.9199 4.2733 4.1555 3.8769 3.9554 1.0455 1.0264 0.9989 1.0055 0.9881 1.0002 1.0012 0.9804 0.9980 0.9973 1.0051 1.0092 1.0055 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.1823 1.0936 1.0648 1.0749 1.1091 1.1232 0.9932 1.0143 1.0765 1.1751 0.8688 2.0376 1.0600 1.2866 0.9046 1.5823 0.1297 0.8929 1.2421 1.3621 1.3602 1.5226 1.3759 0.9385 1.4705 1.3185 1.4195 0.9717 0.9798 0.9778 0.9719 0.9160 0.9532 1.0154 0.9806 0.9734 0.9872 0.9847 0.9880 0.9891 0.9880 0 13 1 19 2 16 3 22 4 22 5 17 5 21 6 14 6 22 7 23 7 24 8 23 9 10 9 14 9 20 10 11 10 14 11 12 11 13 12 15 12 16 13 14 15 17 15 26 16 18 17 19 18 19 18 27 20 28 20 29 20 30 21 23 21 31 21 32 22 33 24 25 24 34 24 35 25 36 25 37 25 38 -0.018929173 -2209.923148796112 6.91466 -8.35387 -1.43922 25.97689 -24.88917 1.08773 -26.72848 24.96673 -1.76175 2.52156 6.40929