Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl S O O O O O N N N N N 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 1 2 3 3 3 3 3 4 4 4 4 4 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 6 385.6982999999998 AuxInfo=1/0/N:25,26,18,17,16,15,21,19,23,14,13,22,20,24,1,10,12,9,11,8,6,4,5,7,3,2/E:(22,23)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.2,21.1,22.1,23.1/rA:42ClSOO1O1O1ONNN2N2N2C3C3C3C3C3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s2;;;;;s2;s3s13;s13;s14;s15;s16s17;s3;s6s8s9;s1s19;s9s10s11;s10s12;s7s11s12;s23;s7;s15;s16;s8;s17;s18;s19;s19;s9;s21;s21;s25;s25;s25;s26;s26;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 functions 1454 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 208 Dim 1052 ENuc 2837.1330101683 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 6.577e-06 Time for diagonalization 0.382 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.184 sec Total time needed 0.571 sec 17 16 8 8 8 8 8 7 7 7 7 7 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 1 385.6982999999998 AuxInfo=1/0/N:25,26,18,17,16,15,21,19,23,14,13,22,20,24,1,10,12,9,11,8,6,4,5,7,3,2/E:(22,23)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.2,21.1,22.1,23.1/rA:42ClSOO1O1O1ONNN2N2N2C3C3C3C3C3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s2;;;;;s2;s3s13;s13;s14;s15;s16s17;s3;s6s8s9;s1s19;s9s10s11;s10s12;s7s11s12;s23;s7;s15;s16;s8;s17;s18;s19;s19;s9;s21;s21;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 385.6982999999998 AuxInfo=1/0/N:25,26,18,17,16,15,21,19,23,14,13,22,20,24,1,10,12,9,11,8,6,4,5,7,3,2/E:(22,23)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.2,21.1,22.1,23.1/rA:42ClSOO1O1O1ONNN2N2N2C3C3C3C3C3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s2;;;;;s2;s3s13;s13;s14;s15;s16s17;s3;s6s8s9;s1s19;s9s10s11;s10s12;s7s11s12;s23;s7;s15;s16;s8;s17;s18;s19;s19;s9;s21;s21;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -2051.57224294 2837.13301017 -4888.70525311 -8456.39237148 3567.68711837 -4096.85217101 2045.27992807 2.00307651 104.000016825674 104.000016825674 208.000033651348 -151.019678074762 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.1501 -2426.3711 -525.2625 -524.8786 -523.4097 -523.3531 -523.0267 -394.2711 -393.8279 -393.2532 -392.8961 -392.7415 -284.1244 -283.9828 -283.7678 -282.6697 -282.3576 -281.9493 -281.5983 -281.5650 -280.9602 -280.5779 -280.5513 -280.4207 -280.2169 -279.9297 -260.4159 -223.9978 -199.2545 -199.0115 -199.0099 -168.3654 -168.2790 -168.2529 -34.0834 -33.9753 -33.1922 -32.8340 -31.8813 -30.7869 -29.9197 -28.8078 -28.4550 -27.7096 -27.4835 -26.9223 -24.9212 -24.4957 -24.3539 -23.5031 -23.3349 -22.6101 -21.9833 -21.1170 -20.9883 -20.3484 -19.7641 -19.4782 -19.3775 -18.8500 -18.3952 -17.8716 -17.4637 -17.2566 -17.0840 -16.9962 -16.4988 -16.3491 -16.2528 -15.9227 -15.7857 -15.4615 -15.4004 -15.2543 -15.2246 -15.0336 -14.5652 -14.5531 -14.3992 -13.9706 -13.9064 -13.8325 -13.7051 -13.5358 -13.4393 -13.0351 -12.9888 -12.7565 -12.6007 -12.0723 -11.9848 -11.9031 -11.4910 -11.3226 -11.1207 -11.0865 -10.9746 -10.8453 -10.8021 -10.6872 -10.4520 -10.1615 -9.9798 -9.3272 0.4074 0.6448 1.0510 1.2268 2.3967 2.9054 2.9400 3.0191 3.2694 3.5246 3.6557 3.7794 4.0160 4.2310 4.2692 4.4637 4.5085 4.6096 4.6616 4.9103 5.0080 5.1370 5.2227 5.2924 5.4828 5.6567 5.7933 5.8747 5.9172 6.0456 6.1618 6.3115 6.3964 6.5475 6.6303 6.7800 6.9811 7.1405 7.2856 7.3444 7.5879 7.7449 7.8613 7.9272 7.9822 8.0932 8.1415 8.2104 8.4794 8.5561 8.7241 8.8558 9.0311 9.1280 9.3030 9.3587 9.5126 9.6408 9.7287 9.7636 9.9921 10.0938 10.1708 10.3229 10.5191 10.5505 10.6494 10.8822 11.0330 11.1432 11.2389 11.4939 11.5754 11.5796 11.7639 11.8554 11.8741 11.9106 12.0687 12.1381 12.3285 12.4166 12.5192 12.5902 12.6817 12.8516 12.8867 13.0112 13.0373 13.0699 13.1398 13.3312 13.3820 13.5003 13.5834 13.7017 13.8139 13.8604 13.8881 14.0466 14.2265 14.2719 14.4380 14.5182 14.6356 14.7620 14.8370 14.9407 15.0111 15.1215 15.3000 15.3396 15.4224 15.5287 15.6420 15.7564 15.8606 15.9072 16.0177 16.1802 16.2955 16.3771 16.5487 16.7392 16.8353 17.0080 17.1302 17.4241 17.6243 17.7915 17.8850 18.1072 18.1962 18.2878 18.5987 18.6714 18.8043 18.8890 18.8992 19.1215 19.2387 19.2759 19.4561 19.5213 19.7742 19.8094 19.9729 20.0608 20.2909 20.5417 20.5958 20.6456 20.8045 20.9551 21.1421 21.2461 21.3047 21.4333 21.6769 21.8919 22.0951 22.1821 22.2534 22.4068 22.5854 22.7222 22.8525 22.9113 22.9830 23.2135 23.2478 23.4187 23.5839 23.6083 23.7461 24.0210 24.3051 24.4636 24.7366 24.9255 25.1427 25.2171 25.2559 25.4305 25.5630 25.7093 25.9670 26.0006 26.1596 26.2978 26.4958 26.6155 26.6901 26.8395 26.9949 27.0496 27.2940 27.4499 27.5196 27.6547 27.7691 28.0767 28.2022 28.4026 28.5388 28.8117 28.8880 29.0454 29.2818 29.4649 29.5581 29.6980 29.8071 29.9908 30.0592 30.1925 30.4191 30.6414 30.7816 30.9195 31.1536 31.2926 31.4433 31.5917 31.7540 31.8605 31.9030 32.1490 32.3473 32.4923 32.6200 33.0795 33.1538 33.3754 33.5408 33.7980 33.9129 34.1290 34.2963 34.4758 34.5674 34.7080 34.9066 35.2096 35.3861 35.4557 35.7676 36.0693 36.1013 36.3173 36.3639 36.6080 36.9000 37.0253 37.2063 37.2945 37.6011 37.7701 37.9473 38.0944 38.1843 38.3327 38.4799 38.5422 38.6676 38.8177 39.0763 39.1662 39.3836 39.5814 39.8159 39.9622 40.1554 40.2528 40.5432 40.6090 40.7287 40.8779 40.9584 41.1673 41.2873 41.4307 41.6380 41.6769 41.7877 41.9063 42.0322 42.0789 42.1885 42.3027 42.4479 42.5492 42.6752 42.8109 42.9179 43.1875 43.2228 43.3869 43.4935 43.6946 43.9136 44.0878 44.2265 44.4623 44.6019 44.7653 44.9251 45.0860 45.1679 45.4883 45.7152 45.8325 46.0105 46.2182 46.3697 46.5093 46.5428 46.7495 46.9885 47.1318 47.4468 47.4738 47.5561 47.7224 47.9830 48.2639 48.3636 48.4639 48.7830 48.8957 49.2465 49.4759 49.5781 49.8021 49.9580 50.2289 50.4197 50.6733 50.7356 50.9965 51.3126 51.6457 51.7573 51.8932 52.2167 52.6290 52.6978 53.1006 53.2863 53.4395 53.6469 53.8606 54.0302 54.2253 54.5284 54.7208 54.8576 55.1410 55.4082 55.5282 55.8388 56.0096 56.2169 56.3000 56.4154 56.4812 56.8470 57.0308 57.1687 57.3135 57.5808 57.7672 57.9066 58.4395 58.5898 58.8110 58.8819 59.1299 59.3310 59.6382 59.6985 59.8647 60.1552 60.2324 60.7731 60.9024 61.0107 61.0776 61.4511 61.4704 62.0207 62.1421 62.3655 62.6126 62.7183 62.8664 63.3268 63.4326 63.5287 63.6462 64.0392 64.1589 64.2293 64.3970 64.5724 64.8108 64.9974 65.1440 65.2271 65.3965 65.6798 66.0830 66.4190 66.5122 66.5837 66.8089 67.3230 67.5225 67.7341 67.8427 68.2780 68.3685 68.6181 69.1435 69.2644 69.3603 69.6192 69.9405 70.1638 70.6366 70.7714 71.0402 71.3034 71.6247 71.9706 72.1605 72.5563 72.7204 73.0514 73.2890 73.4717 73.5429 73.7110 74.1164 74.2494 74.8510 75.1684 75.3557 75.4851 75.5686 75.7878 75.9430 76.1780 76.4510 76.7867 76.9235 77.1750 77.4889 77.7154 77.9195 77.9875 78.0792 78.1964 78.3026 78.4593 78.5454 78.5727 78.6802 79.0144 79.3164 79.6401 79.7738 79.9999 80.1502 80.3702 80.4477 80.6084 80.6462 80.9910 81.0520 81.3256 81.4279 81.6314 81.9853 82.1042 82.1559 82.2572 82.3945 82.6239 82.8079 82.8189 83.0397 83.2398 83.3013 83.5137 83.6001 83.7628 83.8014 84.0282 84.2643 84.3717 84.4824 84.6594 84.7777 84.8590 85.0461 85.2099 85.3256 85.3926 85.5499 85.7184 85.8970 85.9631 86.0129 86.1985 86.3827 86.5981 86.6312 86.7152 86.9536 87.3407 87.4906 87.7396 87.9073 88.0471 88.2268 88.3297 88.4123 88.6222 88.8284 88.8808 89.0329 89.0812 89.2435 89.4213 89.4362 89.7879 89.8503 89.9948 90.0894 90.3218 90.4472 90.5000 90.6892 90.9178 91.0682 91.2519 91.3564 91.5334 91.6774 91.8840 92.0117 92.1794 92.3829 92.6680 92.8382 92.8942 93.0674 93.1835 93.2801 93.3975 93.4816 93.5906 94.2772 94.3833 94.6435 94.8519 94.9199 95.1910 95.3775 95.5087 95.6011 96.0879 96.1378 96.2204 96.3860 96.4161 96.7406 96.8093 96.9998 97.1763 97.2857 97.4050 97.6525 97.8370 97.9399 98.1284 98.3760 98.5220 98.7547 99.0039 99.1394 99.4041 99.5382 99.8821 99.9554 100.1382 100.3263 100.4248 100.6363 100.9781 101.0338 101.3478 101.4807 101.6161 101.8313 102.0217 102.3884 102.8659 103.0107 103.1971 103.3452 103.6126 103.7214 103.9487 104.2468 104.5111 104.7571 104.9328 105.0829 105.1669 105.3129 105.5887 105.6812 105.8550 106.0825 106.4029 106.4328 106.6196 106.7876 106.9734 107.0961 107.2495 107.4138 107.6794 107.8705 107.9232 108.1830 108.2609 108.3474 108.6357 108.8063 108.9268 109.0861 109.2436 109.4785 109.5366 109.8546 110.0888 110.6165 110.7186 110.8380 111.0789 111.1682 111.3154 111.6874 111.7788 111.8790 112.1951 112.3181 112.4358 112.7172 113.0295 113.2315 113.5641 113.8101 114.1148 114.3363 114.4250 114.7353 114.9096 115.2333 115.5722 115.7943 115.8582 115.9789 116.1450 116.4822 116.6611 116.8900 117.0395 117.4039 117.4431 117.5822 117.8024 117.9079 118.4743 118.7236 118.8407 118.9959 119.2796 119.3841 119.5049 119.6254 119.9739 120.2690 120.4882 120.6145 120.8293 121.0992 121.5339 121.9083 122.1734 122.4147 122.8720 123.1889 123.2731 123.7924 123.9204 124.2519 124.3961 124.6706 125.4925 125.7254 125.9175 126.0347 126.3043 126.5503 127.4522 127.6021 128.0642 128.1833 128.3560 128.4550 128.7522 128.7946 129.0285 129.2268 129.4525 129.6469 129.9073 130.0292 130.0522 130.4149 130.9446 131.0406 131.3260 131.5107 131.6427 132.3490 132.6371 132.7813 132.9794 133.0371 133.2174 133.6855 134.1601 134.4404 135.1017 135.3874 135.6719 135.9350 136.2155 136.6126 136.8608 137.0720 137.4894 137.5866 137.8150 138.1395 138.4421 138.7226 138.7516 139.4692 139.5546 139.9889 140.0714 140.3763 140.5831 140.6381 140.8743 141.2722 141.3838 141.6255 141.7870 141.9319 142.2704 142.3206 142.4666 142.5862 142.6679 142.8331 143.0381 143.3902 143.4350 143.4630 143.7830 143.8532 144.1785 144.6138 144.7689 145.1750 145.2776 145.3681 145.6415 145.9684 146.2486 146.3333 146.3951 146.5038 146.7845 146.9315 146.9740 147.2644 147.4287 147.6061 147.7218 147.9188 148.2886 148.4528 148.7625 149.1502 149.5489 149.6877 149.9210 150.1198 150.1428 150.3533 150.5098 150.7564 151.1179 151.2232 151.3872 152.1512 152.3638 152.5238 152.8119 153.2115 153.5609 153.8919 153.9681 154.0828 154.3346 154.5046 154.8554 155.0955 155.1558 155.4101 155.5467 155.7514 155.9957 156.2382 156.4755 156.7777 157.3665 157.6936 157.9341 158.8815 159.0013 159.5848 160.3252 160.4508 161.4467 162.4814 163.3210 163.8685 164.0021 164.7113 165.2170 166.1573 166.9830 167.2001 167.4982 168.2367 168.2684 170.0722 171.2249 171.3415 171.5177 172.8514 174.8521 175.2114 175.7607 176.7459 177.0455 177.2831 177.6772 178.8592 179.2507 179.7776 181.2866 181.7572 183.1299 184.7380 184.8438 185.4872 186.3892 186.8255 186.8984 187.9102 188.1067 188.2851 188.4957 190.4634 190.6732 190.9432 191.6847 191.8166 192.1841 194.8255 195.0681 196.4708 197.5427 200.7178 201.0666 202.2798 205.0556 205.1087 207.1174 214.5645 216.9231 222.2248 222.6311 225.2786 225.3965 227.2731 260.4469 264.2709 277.0808 295.8814 296.0790 311.1209 614.8716 620.7371 630.7769 632.0705 633.9578 634.5629 635.6600 636.4753 638.1043 640.7613 643.9555 645.1649 645.4465 647.1574 655.3209 694.8051 885.0974 886.9347 892.8674 895.9558 906.1228 1192.5518 1199.1702 1200.9944 1207.5821 1212.4474 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 S O O O O O N N N N N 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 -0.140808 0.876189 -0.317775 -0.483068 -0.431624 -0.356231 -0.233958 -0.215489 -0.166806 -0.367173 -0.434233 -0.311860 -0.097092 0.151250 -0.038885 -0.136942 -0.137429 -0.100893 -0.055068 0.337743 -0.060832 0.395266 0.265864 0.405471 -0.223347 -0.116021 0.142968 0.122334 0.202214 0.132468 0.132961 0.110813 0.113490 0.174009 0.121220 0.116532 0.100800 0.097437 0.101833 0.131334 0.070530 0.122811 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 S O O O O O N N N N N 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 17.1408 15.1238 8.3178 8.4831 8.4316 8.3562 8.2340 7.2155 7.1668 7.3672 7.4342 7.3119 6.0971 5.8488 6.0389 6.1369 6.1374 6.1009 6.0551 5.6623 6.0608 5.6047 5.7341 5.5945 6.2233 6.1160 0.8570 0.8777 0.7978 0.8675 0.8670 0.8892 0.8865 0.8260 0.8788 0.8835 0.8992 0.9026 0.8982 0.8687 0.9295 0.8772 17.0000 16.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 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 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 -0.1408 0.8762 -0.3178 -0.4831 -0.4316 -0.3562 -0.2340 -0.2155 -0.1668 -0.3672 -0.4342 -0.3119 -0.0971 0.1512 -0.0389 -0.1369 -0.1374 -0.1009 -0.0551 0.3377 -0.0608 0.3953 0.2659 0.4055 -0.2233 -0.1160 0.1430 0.1223 0.2022 0.1325 0.1330 0.1108 0.1135 0.1740 0.1212 0.1165 0.1008 0.0974 0.1018 0.1313 0.0705 0.1228 1.1503 5.8414 2.0417 2.0060 2.0792 2.1618 2.1712 3.0857 3.1874 3.0275 2.9588 3.0116 3.8757 3.9638 3.9649 3.9456 3.9567 3.9657 3.9208 4.4151 3.9903 4.1958 4.0192 4.2699 3.9058 3.8894 1.0227 1.0083 1.0632 0.9999 0.9973 0.9950 1.0058 1.0334 1.0147 1.0072 1.0167 1.0066 1.0098 0.9978 0.9912 0.9961 1.1503 5.8414 2.0417 2.0060 2.0792 2.1618 2.1712 3.0857 3.1874 3.0275 2.9588 3.0116 3.8757 3.9638 3.9649 3.9456 3.9567 3.9657 3.9208 4.4151 3.9903 4.1958 4.0192 4.2699 3.9058 3.8894 1.0227 1.0083 1.0632 0.9999 0.9973 0.9950 1.0058 1.0334 1.0147 1.0072 1.0167 1.0066 1.0098 0.9978 0.9912 0.9961 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.0639 1.8469 1.9279 0.9653 0.9286 1.0378 0.9140 2.0528 1.2651 0.8990 1.1578 0.8975 1.0703 1.1726 0.9446 1.4509 1.4854 1.3996 1.3567 1.4484 1.5020 1.3289 1.4191 1.4232 1.4432 0.9385 1.4366 0.9602 1.4291 0.9770 0.9683 0.9464 0.9861 0.9977 0.9850 0.9824 0.9446 1.0058 0.9649 0.9805 0.9839 0.9783 0.9881 0 20 1 3 1 4 1 7 1 12 2 13 2 18 5 19 6 23 6 25 7 19 7 28 8 19 8 21 8 33 9 21 9 22 10 21 10 23 11 22 11 23 12 13 12 14 13 15 14 16 14 26 15 17 15 27 16 17 16 29 17 30 18 20 18 31 18 32 20 34 20 35 22 24 24 36 24 37 24 38 25 39 25 40 25 41 -0.023894719 -2051.596137657524 7.47516 -7.11287 0.36229 0.04413 -0.73342 -0.68929 7.59926 -6.12089 1.47837 1.67092 4.24713