Orca 4.2.1 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 Cl Cl O O N 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 H H H H 1 1 2 2 3 3 3 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 5 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39nClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:-.1134,-1.0757,2.2652;.5681,-5.2567,-.9639;-.7483,1.1807,.4327;.3437,1.3495,-1.519;1.6915,2.659,.5737;1.1855,3.3003,1.6286;1.9371,4.7635,.1101;.3829,.7493,-.2525;-1.7262,1.5925,-.5177;-.8499,2.1074,-1.6507;-2.6607,.4688,-.9427;1.6524,1.2257,.4675;.4278,-.7716,-.4022;-3.4478,-.1753,.1934;.2092,-1.6456,.6612;.7201,-1.3388,-1.6393;-4.4506,.7591,.8547;.247,-3.0227,.4979;.7704,-2.7088,-1.8301;2.131,3.5428,-.3262;.5247,-3.5422,-.7535;1.3556,4.5563,1.3083;-2.2926,2.4041,-.0571;-1.2786,1.9349,-2.6393;-.6348,3.1753,-1.5491;-2.0976,-.2994,-1.481;-3.3603,.893,-1.6709;2.5239,.8912,-.0951;1.7275,.8077,1.4689;-2.7615,-.5717,.9447;-3.9806,-1.0397,-.2102;.9072,-.6978,-2.4887;-3.9696,1.6074,1.3441;-5.1598,1.1583,.1269;-5.0272,.2364,1.6192;.0633,-3.676,1.3395;.9952,-3.1125,-2.8073;2.5889,3.2544,-1.2586;1.0553,5.3569,1.9662; 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 Number of auxiliary basis functions 1269 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 942 ENuc 2197.2795818828 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 6.734e-06 Time for diagonalization 0.540 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.260 sec Total time needed 0.804 sec 17 17 8 8 7 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 1 1 1 1 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39nClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:-.1134,-1.0757,2.2652;.5681,-5.2567,-.9639;-.7483,1.1807,.4327;.3437,1.3495,-1.519;1.6915,2.659,.5737;1.1855,3.3003,1.6286;1.9371,4.7635,.1101;.3829,.7493,-.2525;-1.7262,1.5925,-.5177;-.8499,2.1074,-1.6507;-2.6607,.4688,-.9427;1.6524,1.2257,.4675;.4278,-.7716,-.4022;-3.4478,-.1753,.1934;.2092,-1.6456,.6612;.7201,-1.3388,-1.6393;-4.4506,.7591,.8547;.247,-3.0227,.4979;.7704,-2.7088,-1.8301;2.131,3.5428,-.3262;.5247,-3.5422,-.7535;1.3556,4.5563,1.3083;-2.2926,2.4041,-.0571;-1.2786,1.9349,-2.6393;-.6348,3.1753,-1.5491;-2.0976,-.2994,-1.481;-3.3603,.893,-1.6709;2.5239,.8912,-.0951;1.7275,.8077,1.4689;-2.7615,-.5717,.9447;-3.9806,-1.0397,-.2102;.9072,-.6978,-2.4887;-3.9696,1.6074,1.3441;-5.1598,1.1583,.1269;-5.0272,.2364,1.6192;.0633,-3.676,1.3395;.9952,-3.1125,-2.8073;2.5889,3.2544,-1.2586;1.0553,5.3569,1.9662; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "1-OCTANOL" 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39nClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:-.1134,-1.0757,2.2652;.5681,-5.2567,-.9639;-.7483,1.1807,.4327;.3437,1.3495,-1.519;1.6915,2.659,.5737;1.1855,3.3003,1.6286;1.9371,4.7635,.1101;.3829,.7493,-.2525;-1.7262,1.5925,-.5177;-.8499,2.1074,-1.6507;-2.6607,.4688,-.9427;1.6524,1.2257,.4675;.4278,-.7716,-.4022;-3.4478,-.1753,.1934;.2092,-1.6456,.6612;.7201,-1.3388,-1.6393;-4.4506,.7591,.8547;.247,-3.0227,.4979;.7704,-2.7088,-1.8301;2.131,3.5428,-.3262;.5247,-3.5422,-.7535;1.3556,4.5563,1.3083;-2.2926,2.4041,-.0571;-1.2786,1.9349,-2.6393;-.6348,3.1753,-1.5491;-2.0976,-.2994,-1.481;-3.3603,.893,-1.6709;2.5239,.8912,-.0951;1.7275,.8077,1.4689;-2.7615,-.5717,.9447;-3.9806,-1.0397,-.2102;.9072,-.6978,-2.4887;-3.9696,1.6074,1.3441;-5.1598,1.1583,.1269;-5.0272,.2364,1.6192;.0633,-3.676,1.3395;.9952,-3.1125,-2.8073;2.5889,3.2544,-1.2586;1.0553,5.3569,1.9662; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl O N C H 2.3800 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.5s) GEPOL surface points 1444 GEPOL Volume 2510.4063 GEPOL Surface-area 1206.3193 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.8s -1817.04283453 2197.27958188 -4014.32241641 -6860.04491589 2845.72249949 -0.02481576 -3628.95869508 1811.91586056 2.00282959 88.999923932340 88.999923932340 177.999847864681 -128.818448525316 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.4827 -2765.4338 -523.9743 -523.8899 -394.9134 -393.1491 -392.2919 -283.1640 -281.8825 -281.7719 -281.3938 -281.1112 -280.9610 -280.9581 -280.8272 -280.5202 -280.3520 -280.2094 -280.1759 -279.3612 -279.2785 -279.0245 -260.7831 -260.7369 -199.6186 -199.5753 -199.3879 -199.3788 -199.3431 -199.3276 -33.6544 -33.0402 -30.7657 -28.2720 -28.0980 -27.2701 -26.4144 -25.9842 -25.3453 -24.4609 -23.7188 -23.2859 -22.9404 -21.7467 -20.6605 -20.3761 -20.1280 -19.8259 -19.3390 -19.1009 -18.5556 -17.8773 -17.6198 -17.0931 -16.4533 -16.1617 -15.8891 -15.5791 -15.5057 -15.2823 -14.9974 -14.7741 -14.6344 -14.4537 -14.3899 -14.1955 -14.0055 -13.7339 -13.6427 -13.2466 -13.0474 -12.8703 -12.7945 -12.4320 -12.2267 -11.8640 -11.7765 -11.6782 -11.4169 -11.3603 -11.2803 -11.1095 -10.7797 -10.5674 -10.1721 -10.0743 -9.6788 -9.5468 -9.1656 1.0338 1.1299 2.2214 2.5675 3.2932 3.3963 3.7027 3.7642 3.8685 4.0299 4.2613 4.6142 4.7209 4.8150 4.8867 4.9378 5.0474 5.1367 5.2445 5.3519 5.5123 5.6390 5.7977 5.8951 5.9460 6.0882 6.2497 6.3672 6.4974 6.7748 6.8690 6.9969 7.0886 7.3901 7.5224 7.5826 7.7507 7.9525 8.0422 8.1447 8.3409 8.4990 8.5085 8.5864 8.6426 8.8154 9.0027 9.1282 9.2351 9.4106 9.4468 9.6317 9.8514 10.0506 10.2100 10.3009 10.4575 10.5498 10.7374 10.9667 10.9732 11.0848 11.2080 11.3008 11.4265 11.4519 11.6259 11.7129 11.8296 11.9555 12.1260 12.1407 12.2534 12.2877 12.4505 12.6699 12.8119 12.9384 12.9626 13.1760 13.2408 13.3059 13.4594 13.6043 13.6774 13.6922 13.8699 13.9394 13.9822 14.0988 14.2109 14.3966 14.5224 14.5909 14.6818 14.7349 14.8428 14.9578 15.0181 15.1000 15.2282 15.3536 15.5077 15.5612 15.6951 15.8304 15.9420 16.0660 16.1747 16.3149 16.5771 16.7311 16.8407 17.0231 17.1971 17.3086 17.4015 17.4930 17.6620 17.7706 17.9273 18.1573 18.3020 18.4554 18.5033 18.6565 18.9067 19.0193 19.0806 19.1537 19.4721 19.6168 19.8107 20.0268 20.2755 20.4560 20.6986 20.8369 20.9234 21.1316 21.2578 21.3869 21.5047 21.8991 21.9835 22.0427 22.1703 22.3049 22.5697 22.7680 22.8820 23.0701 23.3300 23.5059 23.5286 23.6706 24.1041 24.2171 24.3415 24.4340 24.7100 24.8565 25.1949 25.2294 25.3286 25.4979 25.6781 25.7266 26.1002 26.3965 26.8740 26.9407 26.9961 27.3471 27.5598 27.7647 27.8295 28.0094 28.1227 28.3326 28.3614 28.7609 28.8276 28.9018 29.1804 29.4151 29.5242 29.6063 29.7078 29.8554 30.0031 30.2323 30.3302 30.5556 30.7219 30.7783 30.8915 31.2423 31.4996 31.6797 31.8576 32.0845 32.1821 32.3325 32.7990 32.9150 33.2014 33.3172 33.5777 33.7517 33.9485 34.0504 34.1667 34.2252 34.4390 34.4920 34.7650 35.0708 35.1506 35.3664 35.4399 35.7565 35.9401 36.0787 36.1681 36.3714 36.6159 36.6771 37.0211 37.1663 37.3158 37.4275 37.6707 37.7619 37.8538 38.1925 38.2588 38.4176 38.7163 38.9293 39.1931 39.2910 39.4484 39.6146 39.9675 40.0252 40.2487 40.3431 40.6333 40.6916 41.0002 41.0840 41.3220 41.6027 41.7049 41.8887 42.0186 42.0319 42.0687 42.3288 42.5539 42.6292 42.7662 42.9358 43.0333 43.0640 43.2567 43.5550 43.6377 43.7075 43.9048 44.0598 44.3049 44.4271 44.6101 44.9827 45.0735 45.2610 45.3885 45.5828 45.8301 45.9421 46.1481 46.2241 46.3456 46.4294 46.7199 46.8036 46.9617 47.2810 47.4300 47.5268 47.7569 48.1029 48.2039 48.3931 48.6301 48.9020 49.0426 49.1184 49.5388 49.6913 49.9409 50.2918 50.3915 50.5288 50.8339 51.3045 51.3653 51.5504 51.6691 51.8281 52.1441 52.4269 52.6175 52.6611 52.8463 52.9275 53.0487 53.2572 53.4885 53.9605 54.3069 54.5076 54.6656 55.0570 55.3070 55.4052 55.8547 55.9879 56.3251 56.4810 56.6474 57.2204 57.4258 57.6556 57.9220 58.0326 58.3557 58.5608 58.6768 58.9237 59.2489 59.3463 59.3938 59.6719 59.7392 59.8757 59.9393 60.0699 60.4698 60.5830 60.9337 61.3485 61.5116 61.5651 61.9734 62.2356 62.3493 62.5738 62.6809 62.8507 63.0842 63.3855 63.8295 64.0211 64.4340 64.4440 64.6060 65.0146 65.2572 65.3888 65.4129 65.6001 65.6187 65.9150 66.0580 66.2882 66.6751 66.9028 67.0941 67.2820 67.5491 67.7958 68.0267 68.2310 68.4329 68.6660 69.3543 69.5556 69.8447 70.2294 70.9426 71.0623 71.2064 71.6574 72.0715 72.2861 72.7897 73.1373 73.3174 73.5522 73.7291 74.0758 74.2573 74.4323 74.6780 74.7226 75.4077 75.4888 75.5227 75.9315 76.2132 76.6368 76.8160 77.2045 77.3189 77.5141 77.7969 78.1680 78.4144 78.7022 78.8239 78.9489 79.0271 79.1575 79.1757 79.5018 79.6935 79.9783 80.1665 80.2872 80.5252 80.7320 80.9446 81.0710 81.3988 81.4325 81.6396 81.7710 81.8174 81.9582 82.1962 82.3006 82.5707 82.6415 82.9964 83.1012 83.3252 83.5517 83.6900 83.8179 83.9710 84.1293 84.2048 84.5042 84.6368 84.7647 84.9642 85.3019 85.4868 85.5358 85.8591 85.9424 86.3054 86.4046 86.5303 86.6102 86.7709 86.8575 87.0038 87.3301 87.4797 87.6142 87.8394 87.9929 88.0984 88.2509 88.4690 88.6513 88.7074 88.9352 89.0642 89.3069 89.3993 89.5383 89.7303 89.9612 90.1529 90.3005 90.4012 90.5853 90.6601 90.7755 90.8940 91.0691 91.2516 91.3965 91.4806 91.7124 92.0217 92.2048 92.4051 92.4914 92.7120 92.8739 93.2329 93.4707 93.5191 93.8425 93.9280 94.0499 94.2488 94.4269 94.6093 94.8436 94.8867 94.9888 95.3708 95.5056 95.8465 95.9631 96.3256 96.4183 96.5309 96.8382 96.9761 97.1614 97.4780 97.6857 98.0610 98.1798 98.4008 98.4956 98.6013 98.8646 99.2227 99.3081 99.7668 99.8505 99.8896 100.0827 100.1934 100.3364 100.7157 100.8652 100.9968 101.2878 101.4562 101.6396 101.7094 101.8983 102.2096 102.4929 102.5496 102.7226 103.0268 103.1904 103.3405 103.3858 103.4933 103.6942 103.9050 104.2106 104.5561 104.6759 104.9269 105.0786 105.3585 105.4799 105.8348 106.0291 106.0343 106.3666 106.5636 106.7367 106.9812 107.0466 107.2334 107.3721 107.3767 107.7967 108.0556 108.1737 108.3383 108.6673 108.8565 109.0065 109.0949 109.4087 109.6487 109.8095 110.0121 110.2184 110.4459 110.6018 110.6786 110.7659 110.9622 111.2963 111.3977 111.4706 111.5567 111.8333 112.1793 112.2406 112.6333 112.8244 113.0300 113.3061 113.5327 113.5486 113.8965 114.0743 114.2657 114.4250 114.6355 114.9751 115.1140 115.3673 115.3983 115.7549 115.8311 116.2288 116.3170 116.6539 116.7447 116.8760 117.0319 117.3398 117.4626 117.5926 117.6744 117.8617 118.0214 118.2334 118.5657 118.8624 118.9975 119.5669 119.6030 119.8604 120.1133 120.2726 120.7170 120.8851 121.1398 121.2419 121.3764 122.0360 122.2388 122.2892 122.3415 122.5926 122.6536 122.9082 123.3423 123.5040 123.5475 124.2419 124.3527 125.2073 125.4400 125.6751 126.3296 126.5901 126.8827 127.0153 127.3488 127.8452 128.0190 128.8376 128.9597 129.0728 129.3010 129.6537 129.9645 130.2963 130.4882 130.7118 130.9108 131.3535 131.7065 131.9405 131.9837 132.5796 132.7558 132.9234 132.9779 133.1465 133.3614 133.8593 133.9751 134.1699 134.3451 134.4684 134.8592 135.0805 135.2565 135.5149 135.9543 136.1543 136.2726 136.3229 136.5022 137.0095 137.0900 137.2886 137.5328 137.6258 137.8920 138.1969 138.4457 139.1306 139.2419 139.4378 139.7990 140.0298 140.2240 140.6690 141.2468 141.3988 141.6147 142.2707 142.4284 142.8579 143.1114 143.3025 143.4991 143.6970 144.3068 144.5546 144.6382 145.4129 145.5824 146.4519 146.7535 147.0271 147.1958 147.3320 147.8023 148.0451 148.3071 148.5281 148.6757 148.9405 149.3862 149.4409 149.5907 149.6385 150.5012 150.7660 151.1703 151.5433 151.8094 152.1646 152.8305 153.0281 153.2137 153.6291 153.9540 154.1045 154.1889 154.2450 154.6426 155.3255 155.3889 155.7225 155.9155 156.4685 156.6411 156.9831 157.0589 157.5058 157.9358 158.2442 158.5593 158.5647 158.7750 159.2645 159.6377 159.8607 159.9265 160.2503 160.6315 161.3611 161.5892 163.6090 164.1666 165.6173 166.8930 166.9830 167.5493 168.4742 170.1315 170.5045 171.7852 172.3214 174.4348 175.3923 176.4398 177.2024 179.0253 183.4962 188.4275 190.1168 190.5543 193.9617 196.1578 196.7947 199.3422 201.0416 202.9300 205.5565 209.4009 221.4117 222.8339 222.9994 223.2871 224.5243 225.1632 227.2477 228.1762 229.1711 230.5077 294.6943 296.7319 297.2788 299.9668 312.4004 313.7248 612.8098 622.6360 628.6023 631.9464 634.1260 634.6742 635.4459 639.3858 640.5403 641.0292 643.4978 643.7430 647.0272 649.3943 651.7727 712.9315 718.4879 878.4098 883.1470 902.0203 1216.6969 1217.2525 -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 O O N 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 H H H H -0.079595 -0.082479 -0.361958 -0.405623 0.134651 -0.352930 -0.411223 0.558025 0.191628 -0.012905 -0.200729 -0.118760 -0.071396 -0.110362 -0.040241 -0.171533 -0.278531 -0.135969 -0.161578 0.048433 0.105734 0.059642 0.111486 0.100968 0.094869 0.091072 0.087133 0.139333 0.136906 0.058216 0.074608 0.146577 0.082087 0.081520 0.092517 0.120792 0.146383 0.172760 0.160474 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 O O N 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 H H H H 17.0796 17.0825 8.3620 8.4056 6.8653 7.3529 7.4112 5.4420 5.8084 6.0129 6.2007 6.1188 6.0714 6.1104 6.0402 6.1715 6.2785 6.1360 6.1616 5.9516 5.8943 5.9404 0.8885 0.8990 0.9051 0.9089 0.9129 0.8607 0.8631 0.9418 0.9254 0.8534 0.9179 0.9185 0.9075 0.8792 0.8536 0.8272 0.8395 17.0000 17.0000 8.0000 8.0000 7.0000 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 1.0000 1.0000 1.0000 1.0000 -0.0796 -0.0825 -0.3620 -0.4056 0.1347 -0.3529 -0.4112 0.5580 0.1916 -0.0129 -0.2007 -0.1188 -0.0714 -0.1104 -0.0402 -0.1715 -0.2785 -0.1360 -0.1616 0.0484 0.1057 0.0596 0.1115 0.1010 0.0949 0.0911 0.0871 0.1393 0.1369 0.0582 0.0746 0.1466 0.0821 0.0815 0.0925 0.1208 0.1464 0.1728 0.1605 1.2356 1.2217 2.0094 1.9714 3.3698 2.8892 3.0262 3.8922 3.8204 3.9936 3.9332 3.8043 3.5118 3.8841 3.9764 3.9596 3.9362 4.0786 4.0258 4.0575 3.8686 4.0483 0.9906 0.9978 0.9954 1.0016 1.0113 1.0058 1.0305 1.0265 1.0091 1.0287 0.9989 1.0007 1.0038 1.0256 1.0053 1.0008 0.9955 1.2356 1.2217 2.0094 1.9714 3.3698 2.8892 3.0262 3.8922 3.8204 3.9936 3.9332 3.8043 3.5118 3.8841 3.9764 3.9596 3.9362 4.0786 4.0258 4.0575 3.8686 4.0483 0.9906 0.9978 0.9954 1.0016 1.0113 1.0058 1.0305 1.0265 1.0091 1.0287 0.9989 1.0007 1.0038 1.0256 1.0053 1.0008 0.9955 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 1.0653 1.0110 1.0158 0.9165 0.9618 0.9319 1.0573 0.8808 1.3453 1.6482 1.5841 1.3730 0.8831 0.8445 0.9455 0.9228 0.9705 0.9797 1.0133 0.9467 0.9959 0.9964 0.9922 0.9859 1.2852 1.3263 0.9346 0.9968 1.0072 1.4528 1.4721 0.9742 0.9917 0.9945 0.9965 1.3923 0.9649 1.3779 0.9782 0.9583 0.9626 0 14 1 20 2 7 2 8 3 7 3 9 4 5 4 11 4 19 5 21 6 19 6 21 7 11 7 12 8 9 8 10 8 22 9 23 9 24 10 13 10 25 10 26 11 27 11 28 12 14 12 15 13 16 13 29 13 30 14 17 15 18 15 31 16 32 16 33 16 34 17 20 17 35 18 20 18 36 19 37 21 38 -0.023222927 -1817.066057452900 -19.99522 19.53298 -0.46224 20.14960 -21.00443 -0.85483 -7.00181 5.41897 -1.58284 1.85735 4.72102