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:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 2168.2670757844 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 7.593e-06 Time for diagonalization 0.337 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.194 sec Total time needed 0.534 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:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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" 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:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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! ( 0.4s) GEPOL surface points 1570 GEPOL Volume 2522.4228 GEPOL Surface-area 1211.6388 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.7s -1817.03369754 2168.26707578 -3985.30077333 -6801.83277126 2816.53199794 -0.02535227 -3628.96533644 1811.93163890 2.00281581 88.999894910271 88.999894910271 177.999789820543 -128.819858018824 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 -2765.4721 -2765.4240 -523.9560 -523.9046 -394.9256 -393.2036 -392.3429 -283.1499 -281.8737 -281.7495 -281.4211 -281.1233 -280.9403 -280.9378 -280.8699 -280.5097 -280.3246 -280.1856 -280.1388 -279.4209 -279.3556 -279.0368 -260.7731 -260.7283 -199.6081 -199.5663 -199.3781 -199.3690 -199.3341 -199.3193 -33.6583 -33.0672 -30.7712 -28.2634 -28.1425 -27.2646 -26.4612 -25.9828 -25.4061 -24.4438 -23.6962 -23.2227 -22.8934 -21.8992 -20.6765 -20.2735 -20.1524 -19.7707 -19.3610 -19.0179 -18.6812 -17.9301 -17.5179 -16.9141 -16.6996 -16.3910 -15.9523 -15.6730 -15.2772 -15.1920 -14.8501 -14.6845 -14.5906 -14.5720 -14.3758 -14.3112 -14.1214 -13.7792 -13.5658 -13.3112 -12.8859 -12.8161 -12.7677 -12.4219 -12.2746 -11.9340 -11.6192 -11.5820 -11.4760 -11.3942 -11.2619 -11.1168 -10.8147 -10.6751 -10.3593 -10.0103 -9.7447 -9.5424 -9.1583 1.0479 1.1764 2.2065 2.5819 3.3278 3.4029 3.6662 3.7678 3.8244 4.0788 4.5276 4.5653 4.6569 4.6798 4.8717 5.0052 5.0353 5.2059 5.2815 5.4640 5.5946 5.6696 5.6843 5.9171 5.9425 6.0460 6.1904 6.4281 6.5418 6.8333 6.9060 7.0937 7.2164 7.3752 7.4680 7.7157 7.8096 7.9916 8.2305 8.3339 8.4334 8.5381 8.5917 8.6757 8.7445 8.8730 9.0089 9.1403 9.2428 9.3170 9.4135 9.5103 9.5861 9.8412 10.0541 10.2580 10.4570 10.5906 10.6592 10.8259 10.8571 11.0553 11.2486 11.2979 11.3678 11.5765 11.6434 11.7201 11.8847 11.9393 12.0945 12.2342 12.2658 12.4537 12.5853 12.6754 12.7817 12.8936 12.9720 13.1115 13.1858 13.2610 13.4584 13.5068 13.6235 13.7604 13.8438 13.9115 13.9934 14.0516 14.2290 14.3035 14.4425 14.4818 14.5548 14.6837 14.7807 14.9041 15.0470 15.1405 15.1833 15.2988 15.3830 15.4561 15.6037 15.8701 15.9841 16.0384 16.2487 16.3527 16.6232 16.6511 16.8708 16.9624 17.0972 17.2239 17.4926 17.5484 17.7682 17.9000 18.0375 18.1340 18.2555 18.3203 18.4483 18.6342 18.9639 19.0384 19.2072 19.3249 19.5619 19.7145 19.9279 20.2443 20.4191 20.5114 20.8342 20.9271 21.0394 21.1772 21.3184 21.5505 21.7409 21.8524 21.9000 22.0264 22.2151 22.4440 22.4746 22.7932 22.9475 23.1036 23.3285 23.5070 23.5841 23.8241 23.8570 23.9349 24.2392 24.3880 24.6231 24.7701 24.8897 24.9810 25.2189 25.4656 25.6624 25.7573 26.0802 26.3069 26.5721 26.7270 26.9236 27.0425 27.2677 27.4765 27.6835 27.8294 28.1028 28.1779 28.5313 28.6823 28.8333 28.9335 29.0468 29.2689 29.4156 29.5532 29.6321 29.7568 30.1208 30.1998 30.5868 30.6157 30.8930 30.9474 31.1756 31.2231 31.4542 31.5178 31.8593 31.9560 32.1176 32.2433 32.4147 32.5665 33.0083 33.1709 33.2591 33.4240 33.5982 33.7662 33.9383 34.0429 34.3902 34.4576 34.8209 34.9583 35.0141 35.1801 35.3868 35.6297 35.9497 35.9818 36.2566 36.4487 36.5189 36.6791 36.7443 37.0004 37.1975 37.4052 37.5347 37.8167 37.8516 38.0428 38.2417 38.3000 38.7583 38.8423 39.0201 39.3512 39.5583 39.6059 39.7430 39.8683 40.0733 40.2760 40.3534 40.5788 40.7215 41.1372 41.1660 41.2989 41.5293 41.7849 41.9781 42.1192 42.2006 42.3437 42.4702 42.5738 42.8650 42.9206 43.1220 43.2474 43.2978 43.4305 43.5508 43.6343 43.9802 43.9916 44.1790 44.2150 44.2664 44.6547 44.7176 45.0039 45.2437 45.6121 45.6755 45.9757 46.0568 46.1653 46.2748 46.4378 46.6552 46.7210 47.0789 47.2208 47.4803 47.6792 47.8609 48.0360 48.3149 48.4443 48.7359 48.8279 48.9802 49.2243 49.3257 49.6307 49.7607 49.9151 50.0410 50.4016 50.9324 51.1000 51.1477 51.4768 51.6085 51.8657 51.9375 52.0980 52.3158 52.3804 52.5898 52.7377 52.8972 53.2813 53.4962 53.7350 53.9270 54.1525 54.4882 54.6740 55.1206 55.3772 55.6578 55.7691 56.0567 56.4371 56.7132 56.8030 56.9695 57.6557 58.0090 58.1860 58.3421 58.4322 58.5922 58.6628 58.9018 59.2684 59.3426 59.7126 59.8286 59.8801 60.0438 60.1383 60.2848 60.7193 60.9031 61.2171 61.4174 61.4605 61.7911 62.1910 62.2982 62.5471 62.6901 62.8873 63.0495 63.7784 63.8499 64.1597 64.2804 64.4375 64.7620 64.8749 64.9857 65.2714 65.3481 65.6144 65.7537 65.8886 66.1093 66.4400 66.5981 66.7915 66.9585 67.1593 67.4820 67.8138 68.1275 68.6385 68.8747 69.0494 69.2673 69.4718 69.8092 70.2320 70.5659 70.9315 71.1992 71.3467 71.5563 72.3779 72.6491 73.2234 73.5422 73.6285 73.7141 74.1225 74.2278 74.3614 74.5474 74.8082 75.1902 75.2462 75.4356 75.6770 76.0644 76.2522 76.5964 76.9866 77.1154 77.5887 77.7066 78.0002 78.1810 78.4878 78.5653 78.8418 78.9727 79.1069 79.1946 79.3068 79.6102 80.1741 80.3098 80.4884 80.5441 80.6703 80.8995 81.1239 81.2253 81.4447 81.7460 81.7857 82.0103 82.0505 82.1969 82.2959 82.4275 82.5549 82.9131 83.0830 83.1878 83.5318 83.6443 83.9233 83.9992 84.0773 84.2963 84.3173 84.4664 84.6137 85.0173 85.1698 85.3013 85.4520 85.5512 85.8772 86.1070 86.2457 86.5128 86.5844 86.7489 86.9493 87.0876 87.2255 87.3306 87.5939 87.6384 87.6963 87.9887 88.2032 88.3282 88.4454 88.6055 88.7512 88.8468 89.0987 89.1925 89.4504 89.5910 89.6715 90.0124 90.1155 90.1898 90.4042 90.4690 90.5472 90.6408 90.9290 91.0659 91.2448 91.4338 91.5995 91.6669 92.0385 92.1149 92.4166 92.7371 93.0993 93.2989 93.3496 93.5629 93.9364 94.0841 94.2915 94.4489 94.4954 94.5324 94.6294 94.8997 95.1844 95.4649 95.5522 95.7197 95.8430 96.3544 96.4495 96.5488 96.6735 96.9181 97.1640 97.5141 97.6774 97.7935 98.1896 98.5470 98.7045 98.9060 98.9491 99.1851 99.4224 99.5696 99.7245 99.8396 100.0450 100.2851 100.4508 100.6635 100.8821 101.0827 101.1314 101.5707 101.7422 101.8844 102.1293 102.2833 102.4387 102.4765 102.7163 103.0364 103.2156 103.3064 103.5435 103.6704 103.7876 103.9561 104.1930 104.5366 104.6559 104.8531 105.1006 105.2269 105.4751 105.8534 105.9388 106.3656 106.6598 106.7041 106.8143 107.1357 107.1867 107.3230 107.3974 107.5827 107.6001 108.0429 108.1174 108.3758 108.4215 108.4813 108.8413 109.0969 109.1018 109.4659 109.5724 109.8089 110.0697 110.3231 110.5000 110.6416 110.8785 111.0355 111.2161 111.3742 111.5756 111.7423 111.8425 112.2242 112.4472 112.5111 112.7575 112.8726 113.1939 113.5541 113.6429 113.9367 114.0785 114.2437 114.6835 114.7997 114.9597 115.1245 115.4317 115.6485 115.8270 116.0628 116.2466 116.4253 116.6036 116.7873 117.0147 117.0944 117.2584 117.2946 117.6744 117.9607 118.0612 118.1656 118.5312 118.8337 119.1149 119.2915 119.4795 119.7084 119.9599 120.0863 120.2914 120.5646 120.7331 120.8800 121.2836 121.8538 121.9195 122.1637 122.3345 122.4977 122.5364 122.8459 123.1863 123.3939 123.6727 124.0009 124.2365 124.6822 124.9941 125.5299 125.8178 125.8487 126.2089 126.5796 126.8936 127.4542 127.7278 127.9926 128.2473 128.5306 128.8090 129.0157 129.5874 129.8649 130.2746 130.4738 130.5900 131.0811 131.2177 131.3370 131.7400 131.8791 131.9395 132.4234 132.8524 133.0422 133.1760 133.4578 133.5621 133.8086 134.0541 134.5157 134.5738 134.7773 135.1456 135.4119 135.5958 135.7093 136.1530 136.1795 136.3481 136.7984 136.8280 137.0636 137.3476 137.7721 137.9525 138.0129 138.3592 138.7772 139.0182 139.2147 139.8681 139.9183 140.2993 140.5284 140.8067 141.2474 141.6581 141.8787 142.2418 142.7380 143.1535 143.3474 143.6388 143.9770 144.0057 144.3455 144.6167 144.7875 145.0006 145.4561 146.2846 146.6790 147.0004 147.0564 147.2212 147.8036 148.0405 148.3893 148.7264 148.9002 149.0483 149.4315 149.8052 150.0394 150.4546 150.6634 151.0902 151.5948 151.6957 151.9947 152.3140 152.4207 152.8791 153.3926 153.7338 153.8678 153.9707 154.0580 154.3196 154.5861 155.0933 155.1943 155.5166 155.8256 156.0255 156.6584 156.7599 157.1218 157.3194 157.8039 158.3056 158.5551 159.1467 159.2681 159.4284 159.5956 159.9243 160.0016 160.2004 160.6173 160.6978 161.6588 163.9503 164.5353 165.3443 166.5754 167.1008 167.4244 168.8876 170.1026 170.4430 171.3475 172.5296 175.0314 175.4142 175.9107 176.1960 178.6444 183.1014 187.5887 189.5061 190.7717 194.1756 195.8833 196.8642 199.0067 201.7729 202.9001 206.1954 209.2648 221.4075 222.8256 222.9968 223.2821 224.3448 224.6514 227.2068 228.0960 229.1408 230.4216 294.6789 295.5852 297.2708 299.6583 312.3656 313.3191 611.9086 622.5255 628.2627 631.7494 634.0363 634.4187 635.3827 639.6792 640.7825 641.2666 642.4174 643.8950 647.0122 650.1844 651.7064 712.8520 716.9067 879.1601 883.6077 901.6226 1216.5107 1218.3427 -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 -0.076093 -0.084238 -0.370799 -0.407773 0.142772 -0.363078 -0.411946 0.566432 0.201674 -0.051545 -0.153686 -0.126848 -0.065322 -0.101018 -0.025316 -0.151686 -0.292764 -0.149331 -0.175589 0.048635 0.112445 0.057182 0.086973 0.091283 0.117525 0.080975 0.069410 0.147049 0.130785 0.060130 0.076338 0.149725 0.084930 0.085580 0.098885 0.122668 0.147664 0.166091 0.161882 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 17.0761 17.0842 8.3708 8.4078 6.8572 7.3631 7.4119 5.4336 5.7983 6.0515 6.1537 6.1268 6.0653 6.1010 6.0253 6.1517 6.2928 6.1493 6.1756 5.9514 5.8876 5.9428 0.9130 0.9087 0.8825 0.9190 0.9306 0.8530 0.8692 0.9399 0.9237 0.8503 0.9151 0.9144 0.9011 0.8773 0.8523 0.8339 0.8381 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 -0.0761 -0.0842 -0.3708 -0.4078 0.1428 -0.3631 -0.4119 0.5664 0.2017 -0.0515 -0.1537 -0.1268 -0.0653 -0.1010 -0.0253 -0.1517 -0.2928 -0.1493 -0.1756 0.0486 0.1124 0.0572 0.0870 0.0913 0.1175 0.0810 0.0694 0.1470 0.1308 0.0601 0.0763 0.1497 0.0849 0.0856 0.0989 0.1227 0.1477 0.1661 0.1619 1.2423 1.2198 2.0081 1.9703 3.3430 2.8795 3.0018 3.8763 3.7676 3.9859 3.9576 3.8063 3.5809 3.9052 4.0078 3.9624 3.9281 4.0819 4.0385 4.0673 3.8572 4.0480 1.0062 0.9871 0.9994 1.0161 1.0138 1.0166 1.0221 1.0082 1.0034 1.0258 1.0003 1.0016 1.0043 1.0255 1.0061 1.0047 0.9965 1.2423 1.2198 2.0081 1.9703 3.3430 2.8795 3.0018 3.8763 3.7676 3.9859 3.9576 3.8063 3.5809 3.9052 4.0078 3.9624 3.9281 4.0819 4.0385 4.0673 3.8572 4.0480 1.0062 0.9871 0.9994 1.0161 1.0138 1.0166 1.0221 1.0082 1.0034 1.0258 1.0003 1.0016 1.0043 1.0255 1.0061 1.0047 0.9965 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 1.0804 1.0088 0.9893 0.9051 0.9420 0.9311 1.0451 0.8647 1.3457 1.6442 1.5584 1.3776 0.8841 0.8977 0.9214 0.9311 0.9775 1.0138 0.9832 0.9431 0.9949 1.0103 0.9940 0.9905 1.3123 1.3217 0.9325 1.0001 1.0031 1.4500 1.4756 0.9609 0.9835 0.9970 0.9949 1.3893 0.9641 1.3782 0.9797 0.9638 0.9643 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 -0.022362275 -1817.056059816679 -37.40017 37.99757 0.59740 -13.10865 11.95082 -1.15783 11.46912 -11.14699 0.32213 1.34210 3.41134