Orca 4.2.1 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl F F F O O N N N C C 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 1 2 2 2 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/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 1490 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 204 Dim 1058 ENuc 2606.1842000215 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 4.791e-06 Time for diagonalization 1.028 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.413 sec Total time needed 1.445 sec 17 9 9 9 8 8 7 7 7 6 6 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 1 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/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 "1-OCTANOL" 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 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! ( 0.6s) GEPOL surface points 1542 GEPOL Volume 2666.2486 GEPOL Surface-area 1342.4539 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 1.1s -1769.54492406 2606.18420002 -4375.72912408 -7609.02864808 3233.29952399 -0.03000484 -3533.33435070 1763.78942663 2.00326314 102.000026610715 102.000026610715 204.000053221431 -141.168108818662 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.3243 -675.3473 -675.3166 -675.2729 -524.8703 -523.5703 -394.9262 -393.1938 -392.3144 -286.6408 -281.9135 -281.8218 -281.7518 -281.4831 -281.4221 -280.8751 -280.8671 -280.8659 -280.5641 -280.2149 -280.1766 -280.1616 -280.0906 -280.0755 -280.0225 -280.0178 -279.4324 -260.6246 -199.4583 -199.2289 -199.2230 -39.2173 -36.6828 -36.5768 -33.2269 -33.1185 -31.6311 -28.1023 -27.7614 -27.3771 -26.3518 -26.2143 -25.0457 -24.8537 -24.0850 -23.7044 -23.0299 -22.5351 -22.3851 -21.1038 -20.5015 -20.2861 -20.2113 -19.8254 -19.5023 -19.2061 -19.1218 -19.0252 -18.5748 -17.6091 -17.4582 -17.0484 -16.7891 -16.5942 -16.2670 -16.0846 -15.9881 -15.8201 -15.5202 -15.4466 -15.1394 -15.0831 -14.7922 -14.6750 -14.6438 -14.4461 -14.3576 -14.2786 -14.1895 -14.0449 -13.9407 -13.8444 -13.6250 -13.5393 -13.1025 -12.9828 -12.8773 -12.7395 -12.3447 -12.1584 -11.8596 -11.6598 -11.5473 -11.2512 -11.0819 -10.5980 -10.3052 -9.9450 -9.8596 -9.7518 -9.3567 -8.5084 0.8644 1.1495 1.4753 1.7272 2.2420 3.0466 3.2102 3.4463 3.9941 4.0994 4.2115 4.4608 4.5177 4.6701 4.7292 4.8301 4.9190 4.9966 5.2112 5.3385 5.3891 5.5331 5.5599 5.6787 5.8814 6.0515 6.1065 6.2840 6.3306 6.4209 6.5812 6.7189 6.8406 7.0970 7.3363 7.3837 7.5734 7.7130 7.7158 7.8312 7.9580 8.0034 8.1780 8.4154 8.4549 8.5345 8.6467 8.7742 8.8735 9.0111 9.0511 9.2355 9.2973 9.3921 9.4460 9.6760 9.7264 9.9102 10.0359 10.2131 10.2877 10.3192 10.3637 10.4815 10.6232 10.6864 10.8754 11.0247 11.0680 11.1896 11.2571 11.3675 11.4905 11.7272 11.7521 11.8254 12.0029 12.0924 12.1969 12.2090 12.3131 12.3279 12.4872 12.5701 12.7490 12.8594 13.0269 13.0775 13.1834 13.2210 13.3389 13.4277 13.6242 13.7091 13.7858 13.9709 14.0247 14.0576 14.1416 14.1882 14.3689 14.4589 14.6376 14.7622 14.7847 14.9141 15.0495 15.0761 15.2067 15.3295 15.5331 15.6314 15.7858 15.9124 16.0277 16.0873 16.1556 16.3630 16.4591 16.5971 16.6923 16.8678 16.9139 17.1177 17.2752 17.3800 17.5447 17.7429 17.9873 18.0845 18.1580 18.2495 18.3409 18.5048 18.6083 18.7181 18.9675 19.0917 19.2572 19.4968 19.5858 19.7652 19.8241 19.9119 20.1545 20.2667 20.3348 20.5407 20.6170 20.7691 20.9326 21.0815 21.2674 21.3090 21.4488 21.4854 21.5968 21.7267 21.8386 22.0541 22.1391 22.3485 22.5752 22.6703 22.7928 22.8660 23.0034 23.1389 23.1742 23.4765 23.5570 23.7389 23.9652 23.9714 24.1440 24.2688 24.5112 24.5242 24.8700 25.0222 25.2039 25.2947 25.4088 25.5343 25.6744 25.7386 25.9050 26.1982 26.3259 26.4372 26.5798 26.6659 26.9171 26.9546 27.3977 27.4629 27.5513 27.8398 28.0528 28.2154 28.2720 28.3774 28.6195 28.7928 28.9168 28.9691 29.0976 29.2157 29.3802 29.4641 29.5759 29.6311 29.8167 29.9158 30.2082 30.2750 30.3334 30.4396 30.6353 30.7753 31.3347 31.4730 31.5276 31.7497 31.7966 32.0451 32.1388 32.3954 32.5433 32.7141 32.8830 33.3182 33.4658 33.5450 33.5867 33.9870 34.2016 34.4162 34.5910 34.6897 34.8561 34.9715 35.2604 35.4596 35.5655 35.6295 35.7731 35.9609 36.1967 36.3590 36.5455 36.6553 36.8757 36.9658 37.1416 37.2686 37.4214 37.4635 37.5239 37.7441 37.9428 38.0618 38.1607 38.3182 38.4553 38.6645 39.0321 39.1745 39.2706 39.3927 39.5987 39.8669 39.9864 40.0439 40.3242 40.5283 40.7169 40.8216 40.9171 41.0837 41.2659 41.3751 41.6484 41.8680 42.0610 42.1323 42.2576 42.3220 42.6717 42.7295 43.0197 43.1543 43.1785 43.3999 43.5772 43.6525 43.8330 43.9147 44.0196 44.3177 44.4775 44.5881 44.7314 44.8373 45.0035 45.1439 45.3683 45.4425 45.8610 45.9893 46.1301 46.3063 46.3881 46.6391 46.8532 46.8826 47.1890 47.3389 47.4983 47.6313 47.6655 47.8985 48.0916 48.2052 48.5715 48.6405 48.8985 49.0117 49.1187 49.4537 49.7163 49.7862 49.9957 50.2539 50.5957 50.7738 50.8949 51.0775 51.2198 51.6151 51.8366 51.9525 52.0092 52.3258 52.5246 52.6393 52.6883 52.8837 53.0640 53.3250 53.6533 53.8506 54.0409 54.2043 54.4305 54.5914 54.8277 54.9964 55.1468 55.3402 55.5807 55.8801 55.9902 56.1303 56.2162 56.3920 56.7525 56.9992 57.0525 57.2672 57.4078 57.8688 57.9129 58.2229 58.5844 58.7606 59.1326 59.2983 59.4764 59.5356 59.7454 59.9224 60.0894 60.1604 60.4770 60.5369 60.8809 61.1318 61.3088 61.4017 61.6665 61.9497 62.1012 62.1867 62.5268 62.9018 63.1157 63.5341 63.7804 63.8588 64.1484 64.5749 64.6571 64.7311 64.9972 65.2646 65.3357 65.6407 65.7124 65.8639 65.9883 66.1579 66.3148 66.5326 66.8524 66.9754 67.1795 67.4522 67.5556 67.8540 67.9675 68.1600 68.4080 68.5523 68.7216 69.1707 69.5183 69.7618 70.0412 70.5542 70.7523 71.4082 71.6630 71.9171 72.1371 72.4976 72.7968 72.9851 73.0360 73.5484 74.0268 74.2303 74.3003 74.4748 74.8035 74.8929 75.1580 75.4738 75.6841 76.0100 76.5332 76.6858 76.8638 76.9743 77.0514 77.1624 77.2910 77.3549 77.7428 77.9007 78.1510 78.3704 78.4242 78.7047 78.9257 79.0550 79.2380 79.4206 79.5767 79.7216 79.9030 80.1400 80.4508 80.4596 80.6836 80.7464 81.0051 81.1477 81.2087 81.2883 81.4901 81.6182 81.7599 81.8686 82.1071 82.2458 82.3289 82.3700 82.5602 82.7958 82.9371 83.0546 83.2289 83.3311 83.5071 83.6689 83.7455 83.9850 84.0605 84.2424 84.3229 84.5633 84.6713 84.9612 85.0099 85.1227 85.2433 85.2994 85.4300 85.6365 85.7404 85.7947 86.0819 86.3818 86.6083 86.8703 87.0222 87.2106 87.2462 87.3783 87.5605 87.6622 87.8774 88.0311 88.1581 88.1936 88.6061 88.6664 88.7960 88.8808 88.9666 89.0544 89.1440 89.2982 89.4922 89.5349 89.7426 89.7915 89.8919 90.1444 90.2075 90.4150 90.4562 90.5081 90.8536 91.0111 91.2419 91.4916 91.6447 91.7598 91.8121 91.9641 91.9930 92.2211 92.3333 92.4603 92.5694 92.7782 92.8032 93.0559 93.1377 93.3531 93.6404 93.7104 93.9462 94.1964 94.3315 94.4224 94.5737 94.6437 94.8565 95.2401 95.4508 95.5649 95.5740 95.7629 96.0431 96.1291 96.1973 96.3437 96.5394 96.6074 96.7443 97.0899 97.1956 97.4840 97.5709 97.6098 97.7983 97.9409 97.9705 98.1083 98.3938 98.4640 98.7738 98.9487 99.0829 99.2043 99.4143 99.7045 99.9550 100.0806 100.3600 100.4743 100.6193 100.6947 100.8497 101.1151 101.3427 101.5294 101.6161 101.9852 102.0747 102.0978 102.6734 102.9132 103.0684 103.1774 103.3110 103.4276 104.0333 104.2361 104.3937 104.5239 104.6539 104.7998 104.8501 105.1995 105.3690 105.4193 105.5631 105.6691 105.7996 106.0122 106.1666 106.3335 106.5329 106.7537 106.8410 106.9566 107.1255 107.2369 107.2804 107.3637 107.6581 107.9546 108.2437 108.4604 108.5684 108.6834 108.8097 109.0100 109.1355 109.2339 109.4139 109.5210 109.7633 109.8987 110.1673 110.4414 110.4997 110.7082 111.1337 111.3421 111.6055 111.6327 111.9345 112.1325 112.2518 112.4794 112.6132 112.7289 112.8836 113.1971 113.3467 113.5858 113.7609 113.8486 113.9347 114.3774 114.4758 114.7217 114.7863 115.0908 115.3799 115.5521 115.8414 115.9984 116.0400 116.1300 116.4150 116.5243 116.8565 116.9979 117.1843 117.2494 117.7034 117.8174 117.9534 118.0448 118.2647 118.6080 118.8666 118.9213 119.0126 119.1595 119.5534 119.6428 119.7231 119.9287 120.0899 120.1467 120.4501 120.8157 120.9736 121.0324 121.0764 121.3174 121.8326 121.9900 122.2669 122.4430 122.8767 123.0013 123.2332 123.3127 123.6078 124.0787 124.2449 124.5391 125.1718 125.4634 125.6919 126.1057 126.3791 126.4236 126.6813 127.0291 127.3114 127.8159 128.0442 128.2823 128.6541 128.9402 129.4403 129.6660 129.8051 129.9601 130.2306 130.3512 130.8424 131.1783 131.3714 131.5575 131.7132 131.7875 131.9819 132.4673 132.5292 132.6796 132.9370 133.2546 133.5396 133.6993 133.7802 134.1009 134.3186 134.9042 135.3147 135.5858 135.9133 136.0263 136.3814 136.6406 136.9885 137.1265 137.6425 137.8386 138.1957 138.3044 138.4628 138.5010 138.9273 139.2437 139.4590 139.6855 139.9162 140.2546 140.5275 141.0704 141.4866 141.7044 142.0610 142.1828 142.5437 142.7882 143.0015 143.1705 143.6778 144.1375 144.4768 144.5763 145.0594 145.6494 146.0179 146.3527 146.6879 146.9747 147.0796 147.3715 147.6403 147.7666 147.8929 147.9779 148.0512 148.3838 148.8857 149.1355 149.3600 149.7506 149.9647 150.4263 150.9195 151.4968 151.7143 151.8474 152.1995 152.6113 152.6831 153.0338 153.5933 153.7937 154.0599 154.5312 154.9207 155.4581 155.7567 155.9447 156.2278 156.5944 156.7651 157.0895 157.3803 157.5725 158.0496 158.2600 158.7019 158.9438 159.4182 159.4945 160.2932 160.5572 161.0037 161.6342 162.4582 164.7950 165.2868 167.3266 167.6739 168.5598 169.6202 170.7967 171.4834 172.3921 172.4402 173.9369 175.9645 179.3784 181.4490 183.1912 183.3412 184.7498 186.0669 186.7084 187.6742 188.6231 188.7676 188.8325 189.0688 189.1081 189.2541 189.4771 189.5283 189.7459 190.1529 191.2516 192.7287 192.8315 193.1386 193.6301 194.9596 195.2589 195.5027 196.7827 197.0247 197.3926 201.8337 203.0773 203.7296 204.0976 204.7815 206.4875 206.6063 208.3574 209.6595 210.3250 221.5499 222.8188 223.3991 227.2078 228.3271 229.2430 229.5277 230.1745 233.2913 234.7829 236.4367 239.1810 241.3826 241.6411 244.7735 246.4373 247.8149 248.8443 251.3181 251.9190 294.7908 297.3051 312.4040 614.3344 618.0157 624.8017 625.9525 628.5116 631.3450 632.3288 633.9997 634.3979 636.5475 636.7860 638.0061 640.4384 643.0779 649.0477 649.4575 653.7737 656.2643 712.0529 878.0638 882.8912 902.2191 1211.1597 1214.6292 1559.8802 1561.5775 1566.2677 -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 F F F O O N N N C C 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 -0.099207 -0.170896 -0.175174 -0.185599 -0.383608 -0.322911 0.121011 -0.369385 -0.414712 0.359995 -0.006727 -0.160892 -0.318539 -0.195299 -0.146722 -0.080113 -0.244851 0.250297 0.541484 0.062268 0.070392 0.282920 -0.197427 -0.254139 -0.124868 -0.103008 0.062944 0.129995 0.143055 0.095417 0.102502 0.130022 0.157703 0.142146 0.221634 0.148505 0.169479 0.161705 0.158896 0.149910 0.145928 0.145867 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 F F F O O N N N C C 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 17.0992 9.1709 9.1752 9.1856 8.3836 8.3229 6.8790 7.3694 7.4147 5.6400 6.0067 6.1609 6.3185 6.1953 6.1467 6.0801 6.2449 5.7497 5.4585 5.9377 5.9296 5.7171 6.1974 6.2541 6.1249 6.1030 5.9371 0.8700 0.8569 0.9046 0.8975 0.8700 0.8423 0.8579 0.7784 0.8515 0.8305 0.8383 0.8411 0.8501 0.8541 0.8541 17.0000 9.0000 9.0000 9.0000 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 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 -0.0992 -0.1709 -0.1752 -0.1856 -0.3836 -0.3229 0.1210 -0.3694 -0.4147 0.3600 -0.0067 -0.1609 -0.3185 -0.1953 -0.1467 -0.0801 -0.2449 0.2503 0.5415 0.0623 0.0704 0.2829 -0.1974 -0.2541 -0.1249 -0.1030 0.0629 0.1300 0.1431 0.0954 0.1025 0.1300 0.1577 0.1421 0.2216 0.1485 0.1695 0.1617 0.1589 0.1499 0.1459 0.1459 1.2041 1.1195 1.1176 1.1076 2.0424 2.0891 3.3438 2.8694 3.0347 3.8094 3.5241 3.8179 3.9316 3.9176 3.9528 3.8321 4.1101 3.7644 4.4657 4.0681 4.0343 3.7024 3.9563 4.0465 3.9641 3.9466 3.8495 1.0156 1.0082 1.0087 1.0122 1.0037 0.9877 1.0188 1.0197 1.0069 1.0034 0.9948 0.9939 1.0058 1.0033 1.0019 1.2041 1.1195 1.1176 1.1076 2.0424 2.0891 3.3438 2.8694 3.0347 3.8094 3.5241 3.8179 3.9316 3.9176 3.9528 3.8321 4.1101 3.7644 4.4657 4.0681 4.0343 3.7024 3.9563 4.0465 3.9641 3.9466 3.8495 1.0156 1.0082 1.0087 1.0122 1.0037 0.9877 1.0188 1.0197 1.0069 1.0034 0.9948 0.9939 1.0058 1.0033 1.0019 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.0028 1.1456 1.1156 1.1255 1.0861 0.9805 0.9622 0.9309 1.0565 0.8592 1.3469 1.6306 1.5824 1.3790 0.7986 0.9184 0.9454 1.3328 1.3693 0.9964 1.0021 0.9843 0.9677 1.0046 1.4035 0.1069 1.0149 1.4940 0.9669 1.3436 0.9521 1.4054 0.9832 0.9559 0.9627 1.3485 1.3877 1.4379 0.9669 1.4362 0.9829 1.3763 0.9752 1.3696 0.9778 0 26 1 18 2 18 3 18 4 9 4 34 5 17 5 21 6 7 6 11 6 19 7 20 8 19 8 20 9 10 9 11 9 12 10 13 10 14 11 27 11 28 12 29 12 30 12 31 13 15 13 16 13 18 14 16 14 32 15 17 15 33 16 17 16 35 19 36 20 37 21 22 21 23 22 24 22 38 23 25 23 39 24 26 24 40 25 26 25 41 -0.022097791 -1769.567021852904 13.87002 -14.89772 -1.02770 21.76614 -20.88202 0.88412 -14.52591 13.15484 -1.37107 1.92813 4.90091