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 Cl Cl Cl Cl Cl Cl O O N N N N 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 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 1244 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 220 Dim 944 ENuc 2982.0224030998 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 4.302e-05 Time for diagonalization 1.215 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 3.300 sec Total time needed 4.529 sec 17 17 17 17 17 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 "WATER" 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl O N C H 2.3800 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.9s) GEPOL surface points 1388 GEPOL Volume 3077.9874 GEPOL Surface-area 1372.6252 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 4.3s) Overall time for CPCM initialization 5.2s -3520.30500564 2982.02240310 -6502.32740874 -10786.63480158 4284.30739284 -0.04705136 -7033.40640259 3513.10139695 2.00205050 110.000148923933 110.000148923933 220.000297847865 -198.305295691462 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.8471 -2765.8443 -2765.7691 -2765.7627 -2765.7487 -2765.7449 -522.9836 -522.9829 -393.5243 -393.5238 -392.7129 -392.7098 -285.0294 -285.0245 -282.7071 -282.7066 -282.3356 -282.3351 -280.2761 -280.2701 -280.2654 -280.2593 -261.1590 -261.1562 -261.0756 -261.0692 -261.0586 -261.0549 -200.0077 -200.0050 -199.9286 -199.9222 -199.9089 -199.9051 -199.7513 -199.7484 -199.7476 -199.7448 -199.6687 -199.6623 -199.6603 -199.6539 -199.6488 -199.6479 -199.6452 -199.6441 -32.0032 -31.9993 -30.3075 -30.0915 -29.0290 -28.7525 -28.4074 -27.7882 -26.1507 -26.1425 -26.0659 -26.0528 -24.3006 -24.1266 -23.1950 -21.3002 -21.0069 -20.1825 -20.1725 -19.3922 -19.2546 -18.5463 -18.2132 -17.5836 -17.1836 -16.7755 -16.7025 -16.6048 -16.3635 -16.1053 -15.5923 -15.4782 -15.3463 -15.2487 -14.9959 -14.7825 -14.7111 -14.3387 -14.1457 -13.9642 -13.6894 -13.6433 -12.9030 -12.7927 -12.6316 -12.4494 -12.4092 -12.2211 -12.1515 -12.1084 -11.6508 -11.6102 -11.5021 -11.4039 -11.3269 -11.2267 -10.9810 -10.9628 -10.4714 -10.3761 -10.2908 -10.2063 -9.0591 -8.9056 1.4149 1.4259 2.0931 2.1410 2.2999 2.3227 2.8503 2.8649 3.4387 3.5243 3.6608 4.1565 4.4340 4.4637 4.8169 4.9093 5.1909 5.3008 5.3511 5.4506 5.6430 5.7546 5.7556 6.0490 6.2432 6.2777 6.5609 6.6397 6.6446 6.8316 7.2808 7.3224 7.6007 7.6705 7.7488 8.0324 8.0781 8.2046 8.2994 8.3383 8.5111 8.5195 8.7624 9.1202 9.1598 9.2876 9.3347 9.3802 9.5059 9.6031 9.7750 9.8155 9.9070 10.0840 10.2421 10.4863 10.5054 10.6302 10.7302 10.8771 10.9418 11.0376 11.1055 11.1592 11.3955 11.5366 11.5930 11.7612 11.7936 11.9968 12.0198 12.0502 12.1732 12.2686 12.3333 12.4373 12.4670 12.5618 12.6214 12.6921 12.8944 12.9797 13.1311 13.2545 13.2769 13.4546 13.4792 13.5602 13.8733 13.9616 14.0693 14.2676 14.2952 14.3078 14.3604 14.4904 14.7126 14.9158 14.9256 14.9979 15.0400 15.2718 15.3234 15.5848 15.6360 15.8095 16.0247 16.2225 16.2313 16.2659 16.4662 16.6338 16.7924 16.9383 17.0463 17.1956 17.2485 17.3003 17.5226 17.7117 17.9110 18.2792 18.4910 18.5340 18.6391 18.8216 18.9110 19.1883 19.3205 19.4999 19.7939 19.8629 19.9479 19.9940 20.1557 20.2539 20.4805 20.9732 21.0189 21.1518 21.3442 21.4232 21.4949 22.0002 22.0354 22.0893 22.1292 22.3302 22.3674 22.5826 23.1064 23.1542 23.1961 23.2960 23.3303 23.4498 23.8441 23.9170 23.9494 24.3314 24.4176 24.7034 24.7592 25.1279 25.1609 25.2545 25.4997 25.7036 25.7559 26.5442 26.6349 26.7711 27.1923 27.5177 27.5746 28.0238 28.0525 28.4420 28.4657 28.8411 29.3076 29.3603 29.6759 29.7979 30.1572 30.3569 30.4498 30.8194 30.9280 31.0789 31.2279 31.2573 31.3961 31.6712 31.6980 31.9456 32.3199 32.3469 32.4845 32.6277 32.9445 33.1050 33.2309 33.3389 33.8415 33.9314 33.9895 34.0850 34.3853 34.4367 34.6230 34.9975 35.0163 35.3347 35.4436 35.7130 35.8351 36.2582 36.3133 36.4830 36.5853 36.7004 37.0054 37.1638 37.3428 37.6590 37.7568 37.8050 37.8864 38.4761 38.9576 38.9800 39.0858 39.1283 39.5966 39.7500 40.0069 40.2496 40.4555 40.7317 40.9394 41.0511 41.0584 41.4138 41.7842 41.9579 42.0932 42.1175 42.2663 42.3489 42.6172 42.6314 42.8167 42.8985 43.5141 43.5838 43.7235 43.7794 44.1348 44.3128 44.4076 44.5972 44.7230 45.1104 45.4397 45.5114 45.8741 46.0910 46.7682 47.0215 47.2424 47.3167 47.3734 47.6641 47.7196 48.1091 48.7231 48.8110 49.3781 49.4883 49.6153 49.7789 49.8073 49.8626 49.9382 50.0915 50.2154 50.5535 50.6487 50.6723 50.9750 50.9805 51.1564 51.2319 51.6369 51.6749 51.8135 51.8541 52.1815 52.2958 52.5404 52.6584 52.7579 52.8241 52.8839 53.0440 53.1842 53.2519 53.3660 53.7068 53.8636 53.8847 54.3397 54.6846 54.7396 54.9371 54.9912 55.1072 55.1902 55.3862 55.6167 55.8380 55.8919 55.9961 56.4306 56.4421 56.4865 56.7203 56.8431 57.0330 57.2831 57.3141 57.4601 57.5665 57.7544 57.9192 57.9773 58.1705 58.2339 58.5471 58.5915 58.6784 58.8714 59.3900 59.4855 59.5566 59.6354 59.7207 59.7516 60.0350 60.1309 60.1535 60.4153 60.4866 60.6423 60.8455 61.0732 61.1023 61.3492 61.5695 61.7001 61.9096 62.0124 62.1925 62.2229 62.2562 62.3365 62.5714 62.8026 62.9020 63.1055 63.1506 63.2533 63.3407 63.3536 63.5678 63.8229 63.9309 64.1620 64.2746 64.2954 64.5196 64.6394 64.8323 64.8817 65.0121 65.3367 65.4346 65.4582 65.6820 65.8193 66.0764 66.1257 66.4667 66.9114 67.0833 67.2883 67.4893 67.6009 68.0156 68.4005 68.6526 69.7289 70.1497 70.3452 70.7589 70.9800 71.7972 71.8198 72.1403 72.2534 72.9400 72.9421 73.0841 73.5267 73.5656 74.1543 74.7759 74.7873 75.0287 75.1468 75.5778 75.8309 76.0573 76.0931 76.4106 76.7833 77.0074 77.5945 78.1853 78.2224 78.3002 78.4010 78.7911 79.0814 79.1531 79.3921 79.5921 79.9187 79.9890 80.6849 81.0232 81.0902 81.3763 81.5590 81.8581 81.9035 82.2998 82.3282 82.7945 83.0628 83.2583 83.5792 83.6737 83.7913 83.8687 83.8952 84.4374 84.4950 84.5737 84.9672 85.0089 85.1027 85.2379 85.2686 85.5789 85.6535 85.6772 86.0929 86.1038 86.6978 86.8383 87.1708 87.5493 87.6883 87.7905 87.8463 88.3779 88.4986 88.5332 88.8894 89.1166 89.4508 89.7794 90.0363 90.0995 90.2696 90.5454 90.7554 91.1015 91.2208 91.4233 91.8144 91.8498 92.3023 92.3273 92.5393 92.6935 92.9963 93.0661 93.4759 93.7523 93.9914 94.2324 94.4458 94.8936 94.8993 95.1763 95.2677 95.6275 95.6689 95.8939 96.1378 96.2392 96.9719 97.2684 97.3816 97.5297 97.6090 97.8421 98.3778 98.4930 98.6292 98.8177 99.0173 99.3020 99.3838 99.8283 100.0124 100.1893 100.5095 100.6891 100.8388 101.1899 101.3896 101.5835 101.7317 101.9367 101.9404 102.2334 102.3427 102.9672 103.1346 103.1711 103.6102 103.7726 103.9603 104.1796 104.3019 104.3360 104.6838 104.7142 104.8643 104.9546 105.4746 106.0503 106.1466 106.7195 107.0221 107.3404 107.4184 107.6908 107.9595 108.1602 108.2044 108.7774 109.2190 109.3852 109.4775 109.7070 110.0004 110.1358 110.3575 110.3804 110.7537 110.7772 110.9242 111.1875 111.4854 112.0371 112.4021 112.4306 112.4903 112.7268 113.0510 113.4423 113.5203 113.6307 113.9417 114.2887 114.3930 114.6282 114.9097 115.0073 115.0802 115.4476 115.5778 115.7009 115.9525 116.2791 116.3350 116.8500 117.0476 117.4841 117.6926 118.0573 118.3954 118.4995 118.5152 119.0750 119.3026 119.3839 119.6177 119.7386 120.4900 120.6073 120.6641 120.6952 121.1764 121.6505 122.0146 122.6652 122.7710 123.0050 123.5002 123.7877 124.1111 124.1820 124.6863 124.7297 124.8275 126.0218 126.5730 127.0654 127.3170 127.9581 128.5512 128.6829 129.0947 129.8408 129.9994 130.1337 130.3682 130.4479 130.9371 131.4568 131.9319 132.1954 133.0318 133.1541 133.5311 133.8807 134.1501 134.3334 134.6551 134.7424 134.9822 136.1551 136.3044 136.6085 136.7404 136.8495 137.7087 138.0028 138.2564 138.3982 138.9648 138.9981 140.0213 140.1217 140.4011 140.5334 140.9745 141.3832 141.8568 141.8806 142.0670 143.0127 143.5059 143.8317 144.0073 144.7453 144.9064 145.0159 145.1023 145.2713 145.9128 145.9693 146.1167 146.2604 147.0320 147.4248 148.3877 148.4080 148.8793 149.5548 149.6018 149.9142 150.3840 150.4118 150.8255 151.0989 151.8411 152.0456 152.4681 152.9049 153.1830 153.7441 153.9821 153.9997 154.3075 154.5658 154.6461 155.2245 155.6596 155.9725 155.9790 156.3462 156.7299 157.5454 158.0099 158.5409 158.5797 158.7468 159.0379 159.7421 160.1764 160.6596 161.0349 161.2731 161.8131 163.2244 163.3536 163.4791 163.8147 163.9502 166.0444 166.7461 166.9390 168.6360 168.8163 169.6564 170.0485 170.0967 171.6492 172.5172 173.9105 174.1217 176.6636 176.9840 177.8720 177.9057 181.2527 181.4538 182.2030 182.4825 187.7776 187.8960 192.0198 192.0257 195.3539 195.3601 199.2603 199.3325 221.4951 221.6040 221.6883 221.7206 222.3619 222.3803 222.6793 222.8253 223.4577 223.5245 224.3895 224.4120 224.5363 224.5747 224.8860 224.9354 225.7962 225.9730 226.0046 226.0380 226.4388 226.4533 226.9116 226.9890 227.7422 227.9097 228.7971 228.8627 229.0778 229.1484 294.7488 294.8177 295.1740 295.1820 295.8169 296.0249 296.8730 297.0013 297.4073 297.4216 298.2606 298.4130 310.3762 310.5019 310.9953 311.2141 311.9082 312.1284 599.5858 599.9798 634.6665 635.5215 640.5860 642.0913 644.6128 645.2501 646.3205 646.4668 698.0201 698.0971 700.2388 700.3080 702.1031 702.4782 899.9277 901.2284 902.8903 904.5892 1196.3380 1196.7203 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 Cl Cl Cl Cl Cl Cl O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.059277 -0.036839 -0.052821 -0.053327 -0.059280 -0.037169 -0.518478 -0.518552 -0.147292 -0.145779 -0.223605 -0.223767 -0.121861 -0.120164 -0.091890 -0.090545 0.019546 0.017146 0.123997 0.125616 0.280759 0.280086 0.092310 0.103354 0.084698 0.099075 0.102522 0.092175 0.085142 0.098986 0.129950 0.130764 0.190764 0.191691 0.126035 0.126028 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 Cl Cl Cl Cl Cl Cl O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H 17.0593 17.0368 17.0528 17.0533 17.0593 17.0372 8.5185 8.5186 7.1473 7.1458 7.2236 7.2238 6.1219 6.1202 6.0919 6.0905 5.9805 5.9829 5.8760 5.8744 5.7192 5.7199 0.9077 0.8966 0.9153 0.9009 0.8975 0.9078 0.9149 0.9010 0.8701 0.8692 0.8092 0.8083 0.8740 0.8740 17.0000 17.0000 17.0000 17.0000 17.0000 17.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.0593 -0.0368 -0.0528 -0.0533 -0.0593 -0.0372 -0.5185 -0.5186 -0.1473 -0.1458 -0.2236 -0.2238 -0.1219 -0.1202 -0.0919 -0.0905 0.0195 0.0171 0.1240 0.1256 0.2808 0.2801 0.0923 0.1034 0.0847 0.0991 0.1025 0.0922 0.0851 0.0990 0.1299 0.1308 0.1908 0.1917 0.1260 0.1260 1.2445 1.2702 1.2440 1.2437 1.2452 1.2699 1.9628 1.9625 2.8704 2.8711 3.1064 3.1082 3.9749 3.9740 3.9759 3.9746 4.0393 4.0401 4.5071 4.5051 4.1407 4.1413 1.0211 1.0242 1.0193 1.0069 1.0240 1.0214 1.0188 1.0070 1.0524 1.0521 1.0051 1.0043 0.9939 0.9938 1.2445 1.2702 1.2440 1.2437 1.2452 1.2699 1.9628 1.9625 2.8704 2.8711 3.1064 3.1082 3.9749 3.9740 3.9759 3.9746 4.0393 4.0401 4.5071 4.5051 4.1407 4.1413 1.0211 1.0242 1.0193 1.0069 1.0240 1.0214 1.0188 1.0070 1.0524 1.0521 1.0051 1.0043 0.9939 0.9938 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 1.1021 1.1977 1.1580 1.1572 1.1019 1.1977 1.8516 1.8514 0.9080 0.9553 1.0390 0.9096 0.9540 1.0382 0.8547 1.2506 0.9499 0.8555 1.2511 0.9496 0.9867 0.9844 0.9803 0.9810 0.9840 0.9737 0.9988 0.9787 0.9983 0.9779 0.9900 0.9893 0.9894 0.9891 0.9835 0.9834 0 18 1 18 2 18 3 19 4 19 5 19 6 20 7 21 8 13 8 15 8 16 9 12 9 14 9 17 10 16 10 20 10 32 11 17 11 21 11 33 12 13 12 22 12 23 13 26 13 27 14 15 14 24 14 25 15 28 15 29 16 18 16 30 17 19 17 31 20 34 21 35 -0.024437379 -3520.329443018764 -0.11832 0.14484 0.02652 -12.01272 14.95452 2.94180 1.18127 -1.44594 -0.26467 2.95380 7.50796