Orca 5.0.2 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 41 Cl Cl O O N 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 H H H H H H H 1 1 2 2 3 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 5 5 5 5 5 5 5 309.08269999999976 AuxInfo=1/0/N:12,9,10,13,7,18,20,8,11,14,17,6,16,21,19,15,2,1,5,4,3/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,20.1/rA:42nClClOO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s6;s11;s3s13;s3s4;s15;s16;s16;s1s17;s18;s2s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s20;/rC:3.6434,.2307,-1.4119;4.0939,1.0591,1.5883;-1.6688,-2.1285,.9309;-.9833,-2.2996,-1.194;-2.5925,.4705,-.2095;-2.1989,1.5711,.6679;-.8777,2.1745,.1871;-2.6969,.8489,-1.6069;-.929,2.5933,-1.276;-1.3888,1.4202,-2.1288;-3.7699,-.2394,.2574;-3.2712,2.6514,.8582;-3.8236,-1.696,-.201;-2.9574,-2.647,.6119;-.8129,-1.9329,-.0621;.4132,-1.2293,.399;1.3647,-.9015,-.557;.6184,-.8641,1.7253;2.4987,-.1921,-.2037;1.7578,-.1677,2.0832;2.698,.1778,1.1237;-2.0109,1.1216,1.65;-.086,1.4344,.3148;-.6165,3.023,.8243;-3.513,1.5729,-1.7813;-2.9511,-.0375,-2.1908;.0541,2.9418,-1.5992;-1.612,3.4382,-1.4098;-1.5149,1.7204,-3.1713;-.6315,.6325,-2.113;-3.7796,-.2109,1.3518;-4.6979,.2616,-.062;-4.1963,2.2398,1.2635;-2.9219,3.4091,1.561;-3.5224,3.1629,-.0716;-4.8518,-2.0562,-.1015;-3.5835,-1.7751,-1.2608;-2.8643,-3.6102,.104;-3.4123,-2.8262,1.5866;1.211,-1.1895,-1.5879;-.1097,-1.1108,2.4838;1.9217,.1211,3.1119; 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 1264 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 174 Dim 967 ENuc 2103.9235445958 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 6.848e-06 Time for diagonalization 0.420 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.221 sec Total time needed 0.645 sec 17 17 8 8 7 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 1 1 1 1 1 1 1 309.08269999999976 AuxInfo=1/0/N:12,9,10,13,7,18,20,8,11,14,17,6,16,21,19,15,2,1,5,4,3/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,20.1/rA:42nClClOO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s6;s11;s3s13;s3s4;s15;s16;s16;s1s17;s18;s2s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s20;/rC:3.6434,.2307,-1.4119;4.0939,1.0591,1.5883;-1.6688,-2.1285,.9309;-.9833,-2.2996,-1.194;-2.5925,.4705,-.2095;-2.1989,1.5711,.6679;-.8777,2.1745,.1871;-2.6969,.8489,-1.6069;-.929,2.5933,-1.276;-1.3888,1.4202,-2.1288;-3.7699,-.2394,.2574;-3.2712,2.6514,.8582;-3.8236,-1.696,-.201;-2.9574,-2.647,.6119;-.8129,-1.9329,-.062;.4132,-1.2293,.399;1.3647,-.9015,-.557;.6184,-.8641,1.7253;2.4987,-.1921,-.2037;1.7578,-.1677,2.0832;2.698,.1778,1.1237;-2.0109,1.1216,1.65;-.086,1.4344,.3148;-.6165,3.023,.8243;-3.513,1.5729,-1.7813;-2.9511,-.0375,-2.1908;.0541,2.9418,-1.5992;-1.612,3.4382,-1.4098;-1.5149,1.7204,-3.1713;-.6315,.6325,-2.113;-3.7796,-.2109,1.3518;-4.6979,.2616,-.062;-4.1963,2.2398,1.2635;-2.9219,3.4091,1.561;-3.5224,3.1629,-.0716;-4.8518,-2.0562,-.1015;-3.5835,-1.7751,-1.2608;-2.8643,-3.6102,.104;-3.4123,-2.8262,1.5866;1.211,-1.1895,-1.5879;-.1097,-1.1108,2.4838;1.9217,.1211,3.1119; 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 4 309.08269999999976 AuxInfo=1/0/N:12,9,10,13,7,18,20,8,11,14,17,6,16,21,19,15,2,1,5,4,3/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,20.1/rA:42nClClOO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s6;s11;s3s13;s3s4;s15;s16;s16;s1s17;s18;s2s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s20;/rC:3.6434,.2307,-1.4119;4.0939,1.0591,1.5883;-1.6688,-2.1285,.9309;-.9833,-2.2996,-1.194;-2.5925,.4705,-.2095;-2.1989,1.5711,.6679;-.8777,2.1745,.1871;-2.6969,.8489,-1.6069;-.929,2.5933,-1.276;-1.3888,1.4202,-2.1288;-3.7699,-.2394,.2574;-3.2712,2.6514,.8582;-3.8236,-1.696,-.201;-2.9574,-2.647,.6119;-.8129,-1.9329,-.0621;.4132,-1.2293,.399;1.3647,-.9015,-.557;.6184,-.8641,1.7253;2.4987,-.1921,-.2037;1.7578,-.1677,2.0832;2.698,.1778,1.1237;-2.0109,1.1216,1.65;-.086,1.4344,.3148;-.6165,3.023,.8243;-3.513,1.5729,-1.7813;-2.9511,-.0375,-2.1908;.0541,2.9418,-1.5992;-1.612,3.4382,-1.4098;-1.5149,1.7204,-3.1713;-.6315,.6325,-2.113;-3.7796,-.2109,1.3518;-4.6979,.2616,-.062;-4.1963,2.2398,1.2635;-2.9219,3.4091,1.561;-3.5224,3.1629,-.0716;-4.8518,-2.0562,-.1015;-3.5835,-1.7751,-1.2608;-2.8643,-3.6102,.104;-3.4123,-2.8262,1.5866;1.211,-1.1895,-1.5879;-.1097,-1.1108,2.4838;1.9217,.1211,3.1119; -1748.06693646 2103.92354460 -3851.99048106 -6580.14849560 2728.15801454 -3491.12612140 1743.05918493 2.00287297 87.000071772086 87.000071772086 174.000143544172 -123.696822681284 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.5301 -2765.4436 -524.6381 -522.9040 -392.0843 -283.3050 -282.0364 -281.9312 -281.3172 -280.5480 -280.4830 -280.4680 -280.4226 -280.3258 -280.3242 -280.0001 -279.7060 -279.3100 -279.2661 -279.2622 -279.2136 -260.8009 -260.7135 -199.6413 -199.5551 -199.4019 -199.3852 -199.3124 -199.2990 -33.6204 -31.0490 -28.5803 -28.5722 -26.8305 -26.5581 -25.2567 -24.5369 -24.1260 -24.0032 -23.5393 -22.3982 -21.8683 -20.8502 -20.2182 -20.1195 -19.6954 -19.2882 -18.1081 -17.5708 -17.4389 -16.6996 -16.5862 -16.4333 -16.0967 -15.7674 -15.4079 -15.3383 -15.1015 -14.9787 -14.8760 -14.7383 -14.5233 -14.1226 -13.9638 -13.8450 -13.6867 -13.3622 -13.1983 -12.9880 -12.6537 -12.6193 -12.4590 -12.3737 -12.2400 -12.0229 -11.8566 -11.7365 -11.6806 -11.1711 -11.0910 -10.8845 -10.8305 -10.7210 -10.3012 -9.6862 -9.2663 -8.2408 0.2905 1.0569 2.3963 2.8744 3.2894 3.3308 3.5018 3.7660 4.0300 4.1134 4.1374 4.2872 4.4295 4.5390 4.7577 4.8623 4.9431 5.1399 5.2235 5.3760 5.5120 5.6633 5.7713 5.9595 6.0496 6.2251 6.2889 6.4749 6.5830 6.8105 6.9261 7.0978 7.2571 7.2984 7.5079 7.5522 7.6782 7.7019 7.9315 8.1274 8.2801 8.3715 8.4692 8.5025 8.7626 8.8152 8.8909 8.9779 9.1362 9.1940 9.4237 9.5184 9.7027 9.7423 10.0364 10.0908 10.3522 10.4009 10.5941 10.8095 10.8476 10.8736 11.1210 11.2734 11.3128 11.4824 11.5435 11.6592 11.7160 11.9167 11.9829 12.1596 12.3677 12.4986 12.5894 12.6977 12.8028 12.8538 12.8929 12.9715 13.1304 13.3406 13.3992 13.5336 13.5878 13.6806 13.7126 13.8076 13.8472 13.9462 14.0870 14.0975 14.1279 14.3464 14.4572 14.5742 14.6106 14.7781 14.8614 14.9332 14.9727 15.1288 15.1919 15.3748 15.5115 15.6119 15.6821 15.9340 16.0086 16.1719 16.1811 16.3461 16.5327 16.6527 16.7804 16.8693 17.0480 17.1798 17.4847 17.5903 17.7219 17.7906 18.0003 18.0979 18.2362 18.4665 18.6004 18.8121 18.9340 19.0783 19.2517 19.5547 19.8618 20.1063 20.3487 20.5508 20.6707 20.7481 20.9314 21.0242 21.1805 21.2645 21.5251 21.6124 21.8146 21.9732 22.2096 22.3076 22.4675 22.5020 22.7827 23.1864 23.3996 23.5988 23.7152 23.8373 23.9747 24.1277 24.2846 24.4107 24.6237 24.7177 24.8713 25.1352 25.2218 25.4598 25.5208 25.7292 25.8854 26.0363 26.1465 26.3034 26.4434 26.5024 26.7149 26.9321 27.0914 27.3260 27.5797 27.8262 28.0203 28.1403 28.2939 28.6814 28.9337 29.1406 29.1865 29.2690 29.5202 29.5920 29.7235 30.0327 30.2149 30.2486 30.4796 30.5698 30.7452 30.9162 30.9964 31.2340 31.4518 31.5551 31.7291 31.8963 32.1351 32.4480 32.6142 32.6380 32.7966 32.8563 33.0698 33.2567 33.3653 33.6179 33.8184 34.0526 34.2047 34.4057 34.4323 34.5546 34.6753 34.8874 35.0093 35.0951 35.2050 35.4706 35.6681 35.7825 35.9447 36.1708 36.3155 36.3900 36.4684 36.6840 36.9274 36.9848 37.1520 37.2621 37.4324 37.6487 37.7883 38.0965 38.1571 38.3766 38.4175 38.6610 38.8239 38.9334 39.3611 39.4606 39.5167 39.7695 39.8333 40.1687 40.2478 40.3843 40.4597 40.6595 40.8447 41.1320 41.2652 41.4956 41.7249 41.9812 42.1113 42.2085 42.4172 42.5131 42.7454 42.9957 43.1678 43.1869 43.4659 43.5191 43.6317 43.9536 44.0340 44.2610 44.3604 44.4366 44.6341 44.9811 45.0649 45.3474 45.4844 45.6440 45.7426 46.0114 46.1868 46.3064 46.4475 46.7473 46.7603 46.9515 47.0873 47.1716 47.3225 47.6274 47.7637 48.1360 48.1735 48.4296 48.6037 48.6861 48.8001 49.0480 49.3493 49.3975 49.8282 50.0844 50.2526 50.5095 50.6464 50.7101 50.8966 51.1371 51.3108 51.6070 51.8659 51.9343 52.0708 52.2741 52.4348 52.6267 52.7499 53.2836 53.3291 53.6857 53.8968 54.2101 54.2497 54.6604 54.8501 55.1094 55.4129 55.8366 56.0443 56.1710 56.4562 56.7055 57.0304 57.2197 57.5173 57.7474 58.2322 58.2942 58.5840 58.7030 58.9987 59.1611 59.2072 59.4389 59.6528 59.7319 59.8021 59.9454 60.0577 60.4848 60.9298 61.0764 61.2662 61.4913 61.6925 61.8959 62.0510 62.1174 62.5953 62.7216 62.9833 63.1499 63.5762 63.6319 63.7797 63.8686 64.0315 64.2398 64.4013 64.4464 64.7108 64.8346 65.2176 65.2760 65.6515 65.7093 66.2039 66.4679 66.7115 67.0026 67.4010 67.6242 67.8847 68.1263 68.4502 68.6664 68.7392 69.4952 69.7369 69.9784 70.2899 70.4831 70.9117 71.0363 71.1310 71.3325 71.7766 71.8258 72.1347 72.4222 72.8266 72.9149 73.4084 73.4705 73.7599 74.3045 74.7464 74.9447 75.1134 75.3543 75.6142 75.8013 75.8926 76.4662 76.5863 76.8240 76.8564 76.9890 77.5237 77.6437 78.0251 78.1943 78.4523 78.6247 78.7389 79.0831 79.1938 79.2884 79.6325 79.7712 79.8457 80.1615 80.4645 80.5415 80.7525 80.8364 81.0158 81.1394 81.2719 81.4669 81.6174 81.6858 81.8170 82.0327 82.1236 82.3308 82.5879 82.6605 82.8157 82.9860 83.1041 83.4273 83.6903 83.7262 83.8695 84.1890 84.4173 84.5432 84.5975 84.8278 84.9341 85.2560 85.5106 85.6576 85.8476 85.9077 86.1787 86.3636 86.4344 86.6385 86.8257 86.9521 87.2156 87.5399 87.5928 87.6371 87.8064 88.0224 88.1671 88.3931 88.4804 88.5609 88.8750 88.9369 89.0636 89.2882 89.3239 89.4599 89.6769 89.7292 89.9033 90.0256 90.0973 90.4415 90.6053 90.6989 90.9739 91.1904 91.2371 91.4595 91.4936 91.6953 91.7302 91.9363 92.0530 92.2268 92.4607 92.6759 92.7359 92.8848 93.1929 93.3310 93.4342 93.6047 93.8362 93.9370 94.0241 94.1650 94.3685 94.5909 94.8715 95.0952 95.2847 95.4654 95.6134 95.7543 95.8983 96.1994 96.3836 96.4671 96.6063 96.7730 96.9074 97.1219 97.2391 97.3615 97.5882 97.6230 97.9093 97.9618 98.2028 98.3497 98.5255 98.5585 98.8224 99.1245 99.3749 99.6075 99.7109 99.9059 100.0408 100.1410 100.3103 100.5168 100.7497 101.1434 101.3329 101.5253 101.7485 101.9568 102.2768 102.3743 102.5569 102.6745 103.0789 103.1432 103.3041 103.5553 103.7282 103.8436 103.9696 104.2411 104.3395 104.3541 104.5121 104.6672 104.9012 104.9727 105.1019 105.4365 105.5439 105.6425 106.0380 106.2066 106.4341 106.6640 106.8398 106.9552 107.4495 107.6767 107.7930 107.8095 108.0987 108.2508 108.4183 108.5798 108.9484 109.1873 109.2458 109.6791 109.8956 110.0324 110.1798 110.3770 110.7123 111.0113 111.0473 111.3187 111.3621 111.6141 111.8609 111.9637 112.1555 112.3069 112.6874 112.7279 112.8123 113.1800 113.3661 113.7205 113.7910 113.8969 114.0969 114.2838 114.5201 114.6644 114.8669 115.0069 115.1880 115.2979 115.4613 115.6566 115.7120 115.9837 116.0299 116.4012 116.5296 116.7422 116.8977 117.1349 117.2942 117.4140 117.5975 117.7380 117.9141 118.2434 118.4123 118.6057 118.7445 118.7871 119.0366 119.4014 119.5582 119.7258 119.7964 119.9346 120.1693 120.3371 120.4683 120.6728 120.7756 120.9534 121.2584 121.4339 121.7148 122.0688 122.2647 122.4154 122.4394 122.7552 122.9732 123.1400 123.2977 123.5849 124.0490 124.3517 124.4987 124.7057 124.7651 125.0651 125.3609 125.6605 125.7926 126.1162 126.4962 126.6481 126.8373 127.2414 127.2869 127.5951 128.3051 128.6729 128.8951 128.9736 129.4845 129.8202 129.9824 130.2062 130.4078 130.9385 131.1014 131.2281 131.3713 131.6546 131.7879 132.2749 132.3160 132.4810 132.7705 133.2082 133.3859 133.5812 133.7338 133.9283 134.0582 134.1993 135.2406 135.5140 135.6603 135.7303 135.9137 135.9847 136.4690 136.4920 136.8506 137.0343 137.2057 137.7194 137.8647 138.1878 138.4189 138.8034 138.8247 139.3988 139.6446 140.0913 140.4795 140.7973 141.1458 141.2411 141.5335 142.0166 142.0998 142.6514 142.6853 143.1453 143.2508 144.2476 144.6386 144.9666 145.2550 145.7548 145.8965 146.2189 146.7767 146.9242 147.1867 147.3866 147.8135 147.9243 148.3166 148.7841 149.1481 149.5239 149.5449 149.7788 150.0719 150.1781 150.9746 151.1054 151.2146 151.2356 151.9909 152.0620 152.2934 152.5256 152.8509 152.9937 153.1550 153.5176 153.7461 153.9263 153.9523 154.2057 154.7338 154.8059 155.0157 155.2411 155.3321 155.7081 155.8972 156.2146 156.6984 156.8701 157.2684 157.4915 158.0679 158.4510 158.5700 158.9985 159.2940 159.8388 160.1130 160.5879 160.6654 160.8414 161.5153 161.8145 162.3018 163.0337 163.3686 163.9551 164.4231 164.8741 166.4839 168.8232 169.2125 170.6223 171.5128 173.1331 173.6852 174.5472 178.6065 179.4684 181.0592 182.5766 187.4896 188.2704 189.7403 193.4768 194.5482 196.8877 199.8929 206.6926 208.3085 221.2537 221.8807 222.1427 223.6025 223.8286 224.3790 226.3501 227.9814 228.6158 231.1558 294.5734 295.3446 297.2240 298.0434 311.0543 314.4188 614.3314 624.3602 628.7621 634.4569 635.6834 636.9401 638.5362 640.0810 641.7187 642.4855 643.4216 644.2563 644.4968 645.9377 649.3076 653.5821 708.5062 722.3055 903.6442 1202.1651 1212.1478 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 Cl Cl O O N 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 H H H H H H H -0.043476 -0.042322 -0.266571 -0.365718 -0.156796 0.061438 -0.080588 -0.133163 -0.129432 -0.152595 -0.114899 -0.294637 -0.152249 -0.015632 0.425546 0.037065 -0.196273 -0.212270 0.085642 -0.089631 0.046524 0.049636 0.005799 0.077042 0.078784 0.098225 0.075997 0.070087 0.075539 0.079131 0.080473 0.083984 0.083841 0.086550 0.081942 0.080169 0.096153 0.105907 0.098301 0.134778 0.127911 0.119788 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 Cl Cl O O N 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 H H H H H H H 17.0435 17.0423 8.2666 8.3657 7.1568 5.9386 6.0806 6.1332 6.1294 6.1526 6.1149 6.2946 6.1522 6.0156 5.5745 5.9629 6.1963 6.2123 5.9144 6.0896 5.9535 0.9504 0.9942 0.9230 0.9212 0.9018 0.9240 0.9299 0.9245 0.9209 0.9195 0.9160 0.9162 0.9135 0.9181 0.9198 0.9038 0.8941 0.9017 0.8652 0.8721 0.8802 17.0000 17.0000 8.0000 8.0000 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0435 -0.0423 -0.2666 -0.3657 -0.1568 0.0614 -0.0806 -0.1332 -0.1294 -0.1526 -0.1149 -0.2946 -0.1522 -0.0156 0.4255 0.0371 -0.1963 -0.2123 0.0856 -0.0896 0.0465 0.0496 0.0058 0.0770 0.0788 0.0982 0.0760 0.0701 0.0755 0.0791 0.0805 0.0840 0.0838 0.0865 0.0819 0.0802 0.0962 0.1059 0.0983 0.1348 0.1279 0.1198 1.2754 1.2785 2.1091 2.1367 2.8553 3.9643 3.9188 3.9184 3.8847 3.9381 3.9260 3.9580 3.8501 3.8926 4.1948 3.5541 4.0314 4.0353 3.9208 3.9630 3.9883 1.0012 1.0566 1.0136 1.0070 1.0057 1.0149 1.0115 1.0180 1.0153 1.0002 1.0007 1.0052 1.0123 1.0033 1.0167 1.0236 1.0075 0.9951 1.0377 1.0287 1.0161 1.2754 1.2785 2.1091 2.1367 2.8553 3.9643 3.9188 3.9184 3.8847 3.9381 3.9260 3.9580 3.8501 3.8926 4.1948 3.5541 4.0314 4.0353 3.9208 3.9630 3.9883 1.0012 1.0566 1.0136 1.0070 1.0057 1.0149 1.0115 1.0180 1.0153 1.0002 1.0007 1.0052 1.0123 1.0033 1.0167 1.0236 1.0075 0.9951 1.0377 1.0287 1.0161 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 1.1331 1.1258 0.8958 1.1776 1.9848 0.9747 0.8970 0.9355 0.9510 0.9395 0.9975 0.9295 1.0098 1.0086 0.9457 0.9944 0.9946 0.9246 1.0088 1.0144 1.0130 1.0111 0.9379 0.9926 0.9930 0.9938 0.9991 0.9919 0.9361 1.0011 1.0079 1.0039 0.9918 0.9379 1.3775 1.3356 1.4149 0.9646 1.4688 0.9844 1.3222 1.3966 0.9682 0 18 1 20 2 13 2 14 3 14 4 5 4 7 4 10 5 6 5 11 5 21 6 8 6 22 6 23 7 9 7 24 7 25 8 9 8 26 8 27 9 28 9 29 10 12 10 30 10 31 11 32 11 33 11 34 12 13 12 35 12 36 13 37 13 38 14 15 15 16 15 17 16 18 16 39 17 19 17 40 18 20 19 20 19 41 -0.026576358 -1748.093512822252 -50.95538 49.80142 -1.15396 9.05735 -8.93309 0.12426 -2.33331 3.17743 0.84413 1.43514 3.64783